LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 Created orthogonal box = (0 0 0) to (6.92419 3.99768 189.318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.23226 7.99537 9.79229 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 2 1 32 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 -12.281574 -12.281574 349.3666 -27.145939 -27.145939 1102.3917 -12.281574 0 100 -12.476559 -12.476559 -8.4647742 -19.193957 -1.7342303 -4.4661347 -12.476559 0 200 -12.478387 -12.478387 0.61956984 0.82952544 0.32693554 0.70224854 -12.478387 0 300 -12.47884 -12.47884 2.6012543 1.080136 3.3374118 3.3862151 -12.47884 0 400 -12.479065 -12.479065 -0.01242514 -0.031357189 -0.012064203 0.00614597 -12.479065 0 500 -12.479065 -12.479065 -0.007550936 -0.0018934253 -0.025566934 0.0048075511 -12.479065 0 600 -12.479065 -12.479065 -0.04927144 -0.10741706 -0.065898463 0.025501202 -12.479065 0 700 -12.493997 -12.493997 -5.1460738 -2.4029745 -12.959893 -0.075354123 -12.493997 0 800 -12.510317 -12.510317 -3.0624304 -2.5617459 -6.5625048 -0.063040512 -12.510317 0 900 -12.518434 -12.518434 -1.0151405 -1.7066582 -0.3377916 -1.0009717 -12.518434 0 1000 -12.519771 -12.519771 0.016436751 0.22926282 0.17756798 -0.35752055 -12.519771 0 1100 -12.522428 -12.522428 -3.2440998 -1.4725534 -5.793522 -2.4662241 -12.522428 0 1200 -12.523005 -12.523005 -1.2254701 -0.72088812 -1.8051464 -1.1503757 -12.523005 0 1300 -12.523303 -12.523303 -1.1979995 -0.53570246 -0.89956295 -2.1587332 -12.523303 0 1400 -12.523659 -12.523659 0.31412869 0.3555643 1.5714841 -0.98466236 -12.523659 0 1500 -12.523857 -12.523857 -3.0750242 -1.9257262 -7.4888784 0.18953188 -12.523857 0 1600 -12.523947 -12.523947 0.3206746 0.70816195 0.46905256 -0.21519071 -12.523947 0 1700 -12.524193 -12.524193 -0.14193441 -0.10184537 -0.11519757 -0.2087603 -12.524193 0 1800 -12.524206 -12.524206 -0.041024091 -0.032482149 -0.032242798 -0.058347327 -12.524206 0 1900 -12.524212 -12.524212 0.15600485 0.32916904 0.1134497 0.025395819 -12.524212 0 2000 -12.524217 -12.524217 0.3099968 0.0020198032 0.32986777 0.59810284 -12.524217 0 2100 -12.52422 -12.52422 0.086111634 0.2108933 -0.039392954 0.086834558 -12.52422 0 2200 -12.524221 -12.524221 -0.026449401 -0.051884813 0.14788985 -0.17535324 -12.524221 0 2300 -12.524226 -12.524226 0.28211468 0.010223421 0.39124749 0.44487314 -12.524226 0 2400 -12.524229 -12.524229 0.1724535 0.18097283 0.29516334 0.041224326 -12.524229 0 2500 -12.52423 -12.52423 0.0086939422 0.055035168 -0.02025219 -0.0087011512 -12.52423 0 2600 -12.524231 -12.524231 -0.0081580228 -0.070327437 0.10975912 -0.06390575 -12.524231 0 2700 -12.524232 -12.524232 -0.032034169 -0.057242781 -0.070146571 0.031286845 -12.524232 0 2800 -12.524232 -12.524232 0.035011979 -0.014797132 0.18232596 -0.06249289 -12.524232 0 2900 -12.524232 -12.524232 0.012957287 0.013957015 0.032561093 -0.0076462472 -12.524232 0 3000 -12.524232 -12.524232 0.0025097681 0.0031131418 0.00084246053 0.003573702 -12.524232 0 3100 -12.524232 -12.524232 7.8830147e-05 -0.00010887091 -0.00015994132 0.00050530267 -12.524232 0 3173 -12.524232 -12.524232 1.2086881e-07 2.4455641e-06 -2.3462223e-07 -1.8483355e-06 -12.524232 0 Loop time of 12.947 on 1 procs for 3173 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2815740545 -12.5242318795 -12.5242318795 Force two-norm initial, final = 3.77282 2.33296e-07 Force max component initial, final = 3.60574 3.52203e-08 Final line search alpha, max atom move = 0.5 1.76102e-08 Iterations, force evaluations = 3173 6337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.833 | 11.833 | 11.833 | 0.0 | 91.39 Neigh | 0.62947 | 0.62947 | 0.62947 | 0.0 | 4.86 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.95 Output | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3609 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 723 Dangerous builds = 451 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -12.28116 -12.28116 345.74995 72.595921 -123.12674 1087.7807 -12.28116 0 3200 -12.466301 -12.466301 -33.563795 47.453621 -109.79431 -38.350701 -12.466301 0 3300 -12.473264 -12.473264 1.076018 0.66601144 2.3678853 0.19415716 -12.473264 0 3400 -12.475492 -12.475492 -0.16868058 -3.9997744 -1.2636793 4.7574119 -12.475492 0 3500 -12.509724 -12.509724 0.92209968 40.651696 -41.245251 3.3598545 -12.509724 0 3600 -12.518936 -12.518936 0.51549224 -4.8530725 5.4583398 0.94120944 -12.518936 0 3700 -12.522419 -12.522419 0.62645755 -0.55391142 1.2385899 1.1946941 -12.522419 0 3800 -12.52499 -12.52499 -2.5368731 -1.9678509 0.20202994 -5.8447982 -12.52499 0 3900 -12.525388 -12.525388 0.35585853 -0.57613245 1.0724562 0.57125181 -12.525388 0 4000 -12.527131 -12.527131 -0.20144496 -1.1673359 -1.431852 1.994853 -12.527131 0 4100 -12.52714 -12.52714 0.080587166 0.51748244 -0.4011054 0.12538446 -12.52714 0 4200 -12.527145 -12.527145 0.14923933 0.30473419 0.24918985 -0.10620604 -12.527145 0 4300 -12.527147 -12.527147 -0.18202818 -0.092631648 -0.30653981 -0.14691309 -12.527147 0 4400 -12.527148 -12.527148 -0.060040715 -0.072720747 0.14850401 -0.25590541 -12.527148 0 4500 -12.527149 -12.527149 0.084209261 0.045242118 0.22211547 -0.014729799 -12.527149 0 4600 -12.52715 -12.52715 -0.13718061 -0.31823016 0.026942281 -0.12025396 -12.52715 0 4700 -12.527151 -12.527151 0.015134796 0.017635016 0.050237468 -0.022468096 -12.527151 0 4800 -12.527151 -12.527151 0.0095465295 0.026951244 0.014046168 -0.012357824 -12.527151 0 4900 -12.527151 -12.527151 -0.00081079701 0.0033074283 -0.0055197731 -0.00022004627 -12.527151 0 5000 -12.527151 -12.527151 -0.00028452754 0.0010308591 0.000755448 -0.0026398898 -12.527151 0 5100 -12.527151 -12.527151 0.0060894256 0.012475542 0.010767686 -0.0049749511 -12.527151 0 5200 -12.527151 -12.527151 0.0030603876 0.0031300347 0.0035395547 0.0025115735 -12.527151 0 5300 -12.527151 -12.527151 -0.0021750392 -8.2334981e-05 -0.0030349623 -0.0034078204 -12.527151 0 5400 -12.527151 -12.527151 -3.7937481e-05 0.0011179941 -0.00071941686 -0.00051238967 -12.527151 0 5438 -12.527151 -12.527151 0.0005983024 0.00041061855 0.00020799291 0.0011762957 -12.527151 0 Loop time of 9.61219 on 1 procs for 2265 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 = -12.2811601366 -12.5271506382 -12.5271506382 Force two-norm initial, final = 3.74843 4.3976e-06 Force max component initial, final = 3.55846 3.84803e-06 Final line search alpha, max atom move = 1 3.84803e-06 Iterations, force evaluations = 2265 4523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6937 | 8.6937 | 8.6937 | 0.0 | 90.44 Neigh | 0.41349 | 0.41349 | 0.41349 | 0.0 | 4.30 Comm | 0.17011 | 0.17011 | 0.17011 | 0.0 | 1.77 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3343 | | | 3.48 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 505 Dangerous builds = 291 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -12.527151 -12.527151 0.0005983024 0.00041061855 0.00020799291 0.0011762957 -12.527151 0 5446 -12.527151 -12.527151 1.9154939e-07 1.0572036e-05 5.1075222e-06 -1.510491e-05 -12.527151 0 Loop time of 0.0145621 on 1 procs for 8 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5271506382 -12.5271506382 -12.5271506382 Force two-norm initial, final = 4.26747e-06 2.88912e-07 Force max component initial, final = 3.84754e-06 6.6867e-08 Final line search alpha, max atom move = 0.5 3.34335e-08 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013858 | 0.013858 | 0.013858 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.04 Other | | 0.00053 | | | 3.64 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 5446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5446 -12.525717 -12.525717 2.4984921 -9.9354707 11.627629 5.8033179 -12.525717 0 5500 -12.525748 -12.525748 -0.19618888 -0.12771596 -0.32344298 -0.13740769 -12.525748 0 5600 -12.525748 -12.525748 0.014768155 -0.018453431 -0.0042056724 0.066963569 -12.525748 0 5700 -12.525749 -12.525749 0.023922398 0.053363983 0.1220256 -0.10362239 -12.525749 0 5800 -12.525749 -12.525749 -0.0083924419 -0.0010587046 -0.0015146917 -0.022603929 -12.525749 0 5900 -12.525749 -12.525749 0.0011334851 0.0021129816 0.0015559732 -0.0002684996 -12.525749 0 6000 -12.525749 -12.525749 2.9386317e-06 -8.2129422e-05 -3.9172767e-05 0.00013011808 -12.525749 0 6100 -12.525749 -12.525749 -6.6891623e-07 -9.5380622e-08 -3.7990866e-07 -1.5314594e-06 -12.525749 0 6200 -12.525749 -12.525749 -2.0217153e-07 -4.6001702e-07 4.3932852e-07 -5.8582609e-07 -12.525749 0 6300 -12.525749 -12.525749 -4.1545004e-09 -2.3018444e-07 -1.0459952e-08 2.2818089e-07 -12.525749 0 6400 -12.525749 -12.525749 3.5534699e-08 1.1615873e-07 -8.7586506e-08 7.8031872e-08 -12.525749 0 6495 -12.525749 -12.525749 3.0156813e-08 4.5219875e-08 4.8364917e-08 -3.1143527e-09 -12.525749 0 Loop time of 4.13515 on 1 procs for 1049 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 = -12.5257174708 -12.525748688 -12.525748688 Force two-norm initial, final = 0.0536636 2.53662e-10 Force max component initial, final = 0.0380328 1.58169e-10 Final line search alpha, max atom move = 1 1.58169e-10 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8833 | 3.8833 | 3.8833 | 0.0 | 93.91 Neigh | 0.0040238 | 0.0040238 | 0.0040238 | 0.0 | 0.10 Comm | 0.043159 | 0.043159 | 0.043159 | 0.0 | 1.04 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.03 Other | | 0.2032 | | | 4.91 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 6495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6495 -12.522207 -12.522207 5.3778839 -9.7345923 11.707773 14.16047 -12.522207 0 6500 -12.522282 -12.522282 -8.457847 -22.972934 6.0151186 -8.4157258 -12.522282 0 6600 -12.522336 -12.522336 -0.43144435 -0.51446113 -0.37980884 -0.40006307 -12.522336 0 6700 -12.522343 -12.522343 -0.18841819 -0.27426869 -0.20911951 -0.081866372 -12.522343 0 6800 -12.522343 -12.522343 -0.036767146 -0.067985328 -0.049733255 0.0074171447 -12.522343 0 6900 -12.522344 -12.522344 -0.00043459005 0.0065767878 -0.0088397661 0.00095920819 -12.522344 0 7000 -12.522344 -12.522344 -0.00011296731 -0.0038795629 0.0059015324 -0.0023608715 -12.522344 0 7100 -12.522344 -12.522344 2.9994434e-06 -0.0027739643 -0.0016505517 0.0044335143 -12.522344 0 7200 -12.522344 -12.522344 9.1187747e-06 -1.4140914e-05 2.5811494e-05 1.5685744e-05 -12.522344 0 7300 -12.522344 -12.522344 0.0011305467 0.0011492659 0.0021275437 0.00011483057 -12.522344 0 7400 -12.522344 -12.522344 3.4162269e-05 2.8866943e-05 5.3563714e-05 2.0056151e-05 -12.522344 0 7445 -12.522344 -12.522344 -4.0055476e-05 -1.9810365e-05 -5.3442838e-05 -4.6913224e-05 -12.522344 0 Loop time of 3.76673 on 1 procs for 950 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 = -12.5222070488 -12.5223435155 -12.5223435155 Force two-norm initial, final = 0.0687477 2.74354e-07 Force max component initial, final = 0.0463209 1.74813e-07 Final line search alpha, max atom move = 1 1.74813e-07 Iterations, force evaluations = 950 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6483 | 3.6483 | 3.6483 | 0.0 | 96.86 Neigh | 0.0028672 | 0.0028672 | 0.0028672 | 0.0 | 0.08 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 0.59 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.03 Other | | 0.09181 | | | 2.44 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 7445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7445 -12.517806 -12.517806 6.9129011 -8.1614414 10.762789 18.137356 -12.517806 0 7500 -12.518013 -12.518013 0.49815848 0.55664627 0.18765357 0.7501756 -12.518013 0 7600 -12.518017 -12.518017 0.030519426 0.039080993 0.019262804 0.033214481 -12.518017 0 7700 -12.518018 -12.518018 0.12485973 0.14928368 0.088803846 0.13649166 -12.518018 0 7800 -12.518018 -12.518018 0.0058762074 -0.00044956525 0.015253978 0.0028242096 -12.518018 0 7900 -12.518018 -12.518018 0.0068939468 0.030241403 -0.0045081903 -0.0050513726 -12.518018 0 8000 -12.518018 -12.518018 -0.0019633141 -0.0020169581 -0.0046711117 0.00079812735 -12.518018 0 8100 -12.518018 -12.518018 -0.00062777654 -0.0011430674 -0.00013122653 -0.00060903569 -12.518018 0 8192 -12.518018 -12.518018 -1.3802895e-05 -3.6604525e-05 -5.1591928e-06 3.5503264e-07 -12.518018 0 Loop time of 2.88252 on 1 procs for 747 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 = -12.5178062256 -12.5180176826 -12.5180176826 Force two-norm initial, final = 0.0750737 3.45566e-07 Force max component initial, final = 0.0593396 1.19807e-07 Final line search alpha, max atom move = 1 1.19807e-07 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7183 | 2.7183 | 2.7183 | 0.0 | 94.30 Neigh | 0.006686 | 0.006686 | 0.006686 | 0.0 | 0.23 Comm | 0.045197 | 0.045197 | 0.045197 | 0.0 | 1.57 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.03 Other | | 0.1113 | | | 3.86 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 8192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8192 -12.513426 -12.513426 7.0285578 -6.4995502 9.1680517 18.417172 -12.513426 0 8200 -12.513574 -12.513574 -0.82846601 -0.77801005 -0.7430612 -0.96432679 -12.513574 0 8300 -12.513638 -12.513638 0.2490986 0.12594296 0.077925206 0.54342764 -12.513638 0 8400 -12.513639 -12.513639 0.057384153 0.018255799 0.089274182 0.064622479 -12.513639 0 8500 -12.513639 -12.513639 -0.0073272363 -0.0065682267 -0.0061958106 -0.0092176717 -12.513639 0 8600 -12.513639 -12.513639 0.00067116236 0.0010760699 0.0017584448 -0.00082102758 -12.513639 0 8700 -12.513639 -12.513639 0.0014202049 0.00013639787 0.0031459092 0.0009783075 -12.513639 0 8800 -12.513639 -12.513639 0.0008896086 0.0018024263 0.00047171793 0.00039468157 -12.513639 0 8832 -12.513639 -12.513639 -1.7886453e-05 -0.00011923014 1.2303983e-05 5.3266795e-05 -12.513639 0 Loop time of 2.48415 on 1 procs for 640 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 = -12.5134255734 -12.513638569 -12.513638569 Force two-norm initial, final = 0.0717578 4.6709e-07 Force max component initial, final = 0.0602678 3.90305e-07 Final line search alpha, max atom move = 1 3.90305e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.322 | 2.322 | 2.322 | 0.0 | 93.47 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.83 Comm | 0.030882 | 0.030882 | 0.030882 | 0.0 | 1.24 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.03 Other | | 0.1097 | | | 4.42 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 8832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8832 -12.509604 -12.509604 6.1914922 -4.9023881 7.26709 16.209775 -12.509604 0 8900 -12.509768 -12.509768 0.16459806 0.17354616 0.27889865 0.041349361 -12.509768 0 9000 -12.509771 -12.509771 0.22986211 0.30145901 0.31149654 0.07663077 -12.509771 0 9100 -12.509772 -12.509772 -0.04290507 -0.0019789423 0.079651252 -0.20638752 -12.509772 0 9200 -12.509773 -12.509773 -0.0024462668 -0.069511688 -0.068345286 0.13051817 -12.509773 0 9300 -12.509773 -12.509773 -0.010359117 -0.010447164 -0.012202937 -0.0084272522 -12.509773 0 9400 -12.509773 -12.509773 3.6928843e-05 7.5597362e-05 0.00019586248 -0.00016067332 -12.509773 0 9448 -12.509773 -12.509773 -2.4493911e-07 1.5214693e-06 1.1022814e-07 -2.3665148e-06 -12.509773 0 Loop time of 2.41004 on 1 procs for 616 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 = -12.509603942 -12.5097729416 -12.5097729416 Force two-norm initial, final = 0.0613482 2.86007e-08 Force max component initial, final = 0.053056 7.74539e-09 Final line search alpha, max atom move = 1 7.74539e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2631 | 2.2631 | 2.2631 | 0.0 | 93.90 Neigh | 0.038406 | 0.038406 | 0.038406 | 0.0 | 1.59 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 1.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.08044 | | | 3.34 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9448 -12.506665 -12.506665 4.767346 -3.3899021 5.2452254 12.446715 -12.506665 0 9500 -12.50676 -12.50676 -0.098757278 -0.089885446 -0.1850562 -0.021330184 -12.50676 0 9600 -12.506762 -12.506762 0.0017569786 0.0078021222 -0.012768246 0.010237059 -12.506762 0 9700 -12.506762 -12.506762 0.0051086687 0.0060223759 0.0050184424 0.0042851878 -12.506762 0 9800 -12.506762 -12.506762 0.0001356284 0.0014612316 -0.00257647 0.0015221236 -12.506762 0 9900 -12.506762 -12.506762 -5.6621789e-06 -2.3313746e-05 -2.5783607e-05 3.2110817e-05 -12.506762 0 10000 -12.506762 -12.506762 -8.3909076e-06 -1.5935517e-05 -1.4662351e-05 5.425145e-06 -12.506762 0 10021 -12.506762 -12.506762 1.1277139e-05 2.4672949e-05 2.3277952e-05 -1.4119483e-05 -12.506762 0 Loop time of 2.25069 on 1 procs for 573 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 = -12.5066650689 -12.5067619359 -12.5067619359 Force two-norm initial, final = 0.0463838 1.23115e-07 Force max component initial, final = 0.0407486 8.07927e-08 Final line search alpha, max atom move = 1 8.07927e-08 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1254 | 2.1254 | 2.1254 | 0.0 | 94.43 Neigh | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.82 Comm | 0.033711 | 0.033711 | 0.033711 | 0.0 | 1.50 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.03 Other | | 0.0724 | | | 3.22 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 10021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10021 -12.504734 -12.504734 2.4040638 -3.0898964 2.5163277 7.7857601 -12.504734 0 10100 -12.504772 -12.504772 -0.033003441 -0.016524562 -0.056996745 -0.025489016 -12.504772 0 10200 -12.504772 -12.504772 -0.0022838629 -0.0028616985 -0.0012919657 -0.0026979245 -12.504772 0 10300 -12.504772 -12.504772 -0.00020692765 -0.00024584099 -0.00026642523 -0.00010851674 -12.504772 0 10386 -12.504772 -12.504772 9.9711508e-06 1.2562283e-05 8.947227e-06 8.4039423e-06 -12.504772 0 Loop time of 1.4582 on 1 procs for 365 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5047337784 -12.5047718725 -12.5047718725 Force two-norm initial, final = 0.0291244 8.08068e-08 Force max component initial, final = 0.0254934 4.11388e-08 Final line search alpha, max atom move = 0.5 2.05694e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3046 | 1.3046 | 1.3046 | 0.0 | 89.47 Neigh | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.11 Comm | 0.066359 | 0.066359 | 0.066359 | 0.0 | 4.55 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.07 Other | | 0.0845 | | | 5.79 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10386 -12.503907 -12.503907 1.2696895 -0.78239469 1.3158624 3.2756009 -12.503907 0 10400 -12.503912 -12.503912 0.10922761 0.11550141 0.12238587 0.089795549 -12.503912 0 10500 -12.503914 -12.503914 -0.03140298 -0.037860878 0.048192326 -0.10454039 -12.503914 0 10600 -12.503914 -12.503914 -0.0028048921 -0.0043849242 0.0052716094 -0.0093013614 -12.503914 0 10700 -12.503914 -12.503914 -0.0048292053 0.00035639579 9.1432754e-05 -0.014935444 -12.503914 0 10800 -12.503914 -12.503914 -0.001968012 0.00037649891 -0.0034320998 -0.0028484351 -12.503914 0 10900 -12.503914 -12.503914 -0.00033560299 -7.5957105e-05 0.00066488002 -0.0015957319 -12.503914 0 11000 -12.503914 -12.503914 -1.5748552e-05 0.000116695 2.3488224e-05 -0.00018742888 -12.503914 0 11100 -12.503914 -12.503914 -1.0376146e-05 -2.2639785e-05 4.2155068e-05 -5.0643721e-05 -12.503914 0 11200 -12.503914 -12.503914 4.8303886e-06 5.0163543e-06 4.8201009e-06 4.6547106e-06 -12.503914 0 11206 -12.503914 -12.503914 9.8347855e-08 8.6155528e-07 -2.891197e-06 2.3246853e-06 -12.503914 0 Loop time of 3.22194 on 1 procs for 820 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 = -12.5039070763 -12.5039137479 -12.5039137479 Force two-norm initial, final = 0.012041 1.25248e-08 Force max component initial, final = 0.0107264 9.46794e-09 Final line search alpha, max atom move = 1 9.46794e-09 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0428 | 3.0428 | 3.0428 | 0.0 | 94.44 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.56 Comm | 0.031623 | 0.031623 | 0.031623 | 0.0 | 0.98 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.03 Other | | 0.1283 | | | 3.98 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11206 -12.504168 -12.504168 -0.53037369 0.44732849 -0.53810966 -1.5003399 -12.504168 0 11300 -12.504169 -12.504169 -0.016846934 -0.023013083 0.017203445 -0.044731164 -12.504169 0 11400 -12.504169 -12.504169 -0.0019300452 -0.0041652793 -0.0022962858 0.00067142954 -12.504169 0 11500 -12.504169 -12.504169 0.00062742242 -0.00019965474 0.00095767276 0.0011242492 -12.504169 0 11600 -12.504169 -12.504169 -0.0009324739 -0.0031977465 0.00039767851 2.6463477e-06 -12.504169 0 11700 -12.504169 -12.504169 0.00015357413 5.9003282e-05 0.00034022937 6.1489747e-05 -12.504169 0 11800 -12.504169 -12.504169 -1.1839847e-06 -1.6669338e-06 -7.8267033e-07 -1.10235e-06 -12.504169 0 11900 -12.504169 -12.504169 3.9360787e-09 6.3115091e-09 -1.8449712e-09 7.3416981e-09 -12.504169 0 12000 -12.504169 -12.504169 -6.3456343e-10 -8.3841676e-10 -7.9606188e-10 -2.6921163e-10 -12.504169 0 12040 -12.504169 -12.504169 -2.0333417e-09 -1.8949318e-09 5.0370376e-10 -4.708797e-09 -12.504169 0 Loop time of 3.31126 on 1 procs for 834 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 = -12.5041676055 -12.5041691775 -12.5041691775 Force two-norm initial, final = 0.00552847 1.6747e-11 Force max component initial, final = 0.00491327 1.54203e-11 Final line search alpha, max atom move = 1 1.54203e-11 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1759 | 3.1759 | 3.1759 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020266 | 0.020266 | 0.020266 | 0.0 | 0.61 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.03 Other | | 0.1139 | | | 3.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 12040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12040 -12.505524 -12.505524 -1.5975521 2.6901202 -1.6204476 -5.8623289 -12.505524 0 12100 -12.505546 -12.505546 -0.32258476 -0.18100966 -0.54264658 -0.24409802 -12.505546 0 12200 -12.505547 -12.505547 -0.040370705 -0.1795617 -0.0087907133 0.067240295 -12.505547 0 12300 -12.505547 -12.505547 -0.021951813 -0.033264412 -0.054744629 0.022153604 -12.505547 0 12400 -12.505547 -12.505547 -0.002016254 -0.087612991 0.071851281 0.0097129474 -12.505547 0 12500 -12.505547 -12.505547 -0.00036860485 0.00042460797 0.0014085709 -0.0029389935 -12.505547 0 12600 -12.505547 -12.505547 -0.00014984473 0.00016035397 -0.00036006712 -0.00024982106 -12.505547 0 12700 -12.505547 -12.505547 -0.0001079512 -0.00055961991 5.2674286e-05 0.00018309201 -12.505547 0 12800 -12.505547 -12.505547 -0.00031753613 2.9085303e-06 -3.285936e-05 -0.00092265757 -12.505547 0 12815 -12.505547 -12.505547 -0.00031970338 -0.00025751179 -0.00020089384 -0.00050070451 -12.505547 0 Loop time of 3.06501 on 1 procs for 775 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 = -12.5055241419 -12.5055474587 -12.5055474587 Force two-norm initial, final = 0.0221563 2.03972e-06 Force max component initial, final = 0.0191974 1.63972e-06 Final line search alpha, max atom move = 1 1.63972e-06 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8892 | 2.8892 | 2.8892 | 0.0 | 94.26 Neigh | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.06 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 1.14 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.015329 | 0.015329 | 0.015329 | 0.0 | 0.50 Other | | 0.1237 | | | 4.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 12815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12815 -12.507945 -12.507945 -5.2481454 2.0809863 -5.6796834 -12.145739 -12.507945 0 12900 -12.508026 -12.508026 0.22060803 0.4867121 0.1305461 0.044565879 -12.508026 0 13000 -12.508031 -12.508031 0.013307381 0.026244064 0.0067247716 0.0069533076 -12.508031 0 13100 -12.508031 -12.508031 0.017640919 0.0083660204 0.053631313 -0.0090745775 -12.508031 0 13200 -12.508031 -12.508031 0.0004029162 0.00059419706 0.00092766841 -0.00031311687 -12.508031 0 13253 -12.508031 -12.508031 -0.00017799415 -8.0187133e-05 -0.00011299203 -0.00034080329 -12.508031 0 Loop time of 1.88336 on 1 procs for 438 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5079448473 -12.5080313958 -12.5080313958 Force two-norm initial, final = 0.0450519 1.47146e-06 Force max component initial, final = 0.0397714 1.11597e-06 Final line search alpha, max atom move = 1 1.11597e-06 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8 | 1.8 | 1.8 | 0.0 | 95.57 Neigh | 0.034771 | 0.034771 | 0.034771 | 0.0 | 1.85 Comm | 0.012149 | 0.012149 | 0.012149 | 0.0 | 0.65 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.03 Other | | 0.03577 | | | 1.90 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 16 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 : 13253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13253 -12.511442 -12.511442 -3.9704777 5.6834734 -5.3773393 -12.217567 -12.511442 0 13300 -12.511554 -12.511554 -1.1563813 0.062127322 -1.0556773 -2.475594 -12.511554 0 13400 -12.51156 -12.51156 0.089670732 0.013319296 0.014508548 0.24118435 -12.51156 0 13500 -12.511561 -12.511561 -0.0057764911 0.0012438719 -0.0099449483 -0.008628397 -12.511561 0 13600 -12.511561 -12.511561 -1.6736766e-05 -0.00018447648 -6.7114497e-05 0.00020138068 -12.511561 0 13618 -12.511561 -12.511561 2.3965891e-07 4.6506091e-07 6.511997e-07 -3.9728387e-07 -12.511561 0 Loop time of 1.60207 on 1 procs for 365 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5114422489 -12.5115605162 -12.5115605162 Force two-norm initial, final = 0.0484072 4.09683e-08 Force max component initial, final = 0.0399994 7.75101e-09 Final line search alpha, max atom move = 0.5 3.87551e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5351 | 1.5351 | 1.5351 | 0.0 | 95.82 Neigh | 0.0066788 | 0.0066788 | 0.0066788 | 0.0 | 0.42 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 0.68 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.04 Other | | 0.04862 | | | 3.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 13618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13618 -12.51554 -12.51554 -6.1997042 5.4267266 -7.6826992 -16.34314 -12.51554 0 13700 -12.515731 -12.515731 0.16730286 0.19337031 0.17561955 0.13291873 -12.515731 0 13800 -12.515733 -12.515733 -0.033652907 -0.10156296 -0.050441346 0.051045581 -12.515733 0 13900 -12.515734 -12.515734 -0.030335812 0.028293987 -0.013490588 -0.10581083 -12.515734 0 14000 -12.515734 -12.515734 0.024805466 0.026935711 0.010837814 0.036642874 -12.515734 0 14100 -12.515734 -12.515734 0.0046732591 0.0042666597 0.0024674768 0.0072856408 -12.515734 0 14200 -12.515734 -12.515734 0.0025998814 -0.0071888458 0.007054607 0.007933883 -12.515734 0 14300 -12.515734 -12.515734 0.00048804539 0.00025047784 0.00076015871 0.00045349961 -12.515734 0 14400 -12.515734 -12.515734 2.453942e-05 2.9566106e-05 1.8262374e-05 2.5789781e-05 -12.515734 0 14500 -12.515734 -12.515734 -1.1336953e-05 -6.7573729e-06 -1.7494965e-05 -9.7585203e-06 -12.515734 0 14536 -12.515734 -12.515734 6.7385261e-08 -3.631475e-08 1.7736134e-07 6.1109198e-08 -12.515734 0 Loop time of 3.91911 on 1 procs for 918 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 = -12.5155399392 -12.5157343071 -12.5157343071 Force two-norm initial, final = 0.0627514 6.95559e-10 Force max component initial, final = 0.0534987 5.80487e-10 Final line search alpha, max atom move = 1 5.80487e-10 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7377 | 3.7377 | 3.7377 | 0.0 | 95.37 Neigh | 0.012544 | 0.012544 | 0.012544 | 0.0 | 0.32 Comm | 0.042208 | 0.042208 | 0.042208 | 0.0 | 1.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.03 Other | | 0.1251 | | | 3.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14536 -12.519932 -12.519932 -6.4460331 6.8657565 -9.2301774 -16.973678 -12.519932 0 14600 -12.520131 -12.520131 0.19066853 0.42496255 -0.083148205 0.23019124 -12.520131 0 14700 -12.520134 -12.520134 0.031894921 0.32703001 -0.042156164 -0.18918908 -12.520134 0 14800 -12.520136 -12.520136 -0.11966742 -0.16980312 -0.089532514 -0.099666644 -12.520136 0 14900 -12.520137 -12.520137 0.074885513 0.10291236 0.1981097 -0.07636552 -12.520137 0 15000 -12.520137 -12.520137 0.060471176 0.063254099 0.094818554 0.023340876 -12.520137 0 15100 -12.520137 -12.520137 -0.0044367993 -0.015584219 -0.022848028 0.025121849 -12.520137 0 15200 -12.520137 -12.520137 0.0034080477 -0.010882841 0.010303195 0.010803789 -12.520137 0 15300 -12.520137 -12.520137 0.0054013816 0.005898347 0.0036650933 0.0066407044 -12.520137 0 15400 -12.520137 -12.520137 -7.1710545e-05 0.00011474618 -0.00017661288 -0.00015326494 -12.520137 0 15500 -12.520137 -12.520137 -4.5226783e-05 -1.4816993e-05 -8.9387382e-05 -3.1475973e-05 -12.520137 0 15600 -12.520137 -12.520137 4.1080764e-07 6.2700342e-07 2.7583229e-07 3.295872e-07 -12.520137 0 15700 -12.520137 -12.520137 -4.1416073e-10 -7.726794e-12 3.2989811e-10 -1.5646535e-09 -12.520137 0 15720 -12.520137 -12.520137 7.2276377e-10 6.7956963e-10 5.4490743e-10 9.4381426e-10 -12.520137 0 Loop time of 5.11709 on 1 procs for 1184 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 = -12.5199318516 -12.5201371877 -12.5201371877 Force two-norm initial, final = 0.0681325 5.03431e-12 Force max component initial, final = 0.0555496 3.08899e-12 Final line search alpha, max atom move = 1 3.08899e-12 Iterations, force evaluations = 1184 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8049 | 4.8049 | 4.8049 | 0.0 | 93.90 Neigh | 0.038137 | 0.038137 | 0.038137 | 0.0 | 0.75 Comm | 0.091466 | 0.091466 | 0.091466 | 0.0 | 1.79 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0020561 | 0.0020561 | 0.0020561 | 0.0 | 0.04 Other | | 0.1802 | | | 3.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 15720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15720 -12.523777 -12.523777 -5.561472 8.448422 -10.452781 -14.680058 -12.523777 0 15800 -12.523931 -12.523931 0.1286303 -0.45072531 0.64996006 0.18665614 -12.523931 0 15900 -12.523934 -12.523934 0.06564341 0.088645011 -0.1920663 0.30035152 -12.523934 0 16000 -12.523935 -12.523935 -0.0043721254 0.051560203 -0.052960327 -0.011716252 -12.523935 0 16100 -12.523935 -12.523935 -0.0036494653 -0.030505257 0.12806932 -0.10851246 -12.523935 0 16200 -12.523935 -12.523935 -0.0002768367 0.0011029764 -0.0060384048 0.0041049184 -12.523935 0 16300 -12.523935 -12.523935 -9.0598306e-06 0.00010214419 -0.00014117088 1.1847196e-05 -12.523935 0 16379 -12.523935 -12.523935 2.0295804e-05 5.7070883e-05 4.4380559e-05 -4.0564031e-05 -12.523935 0 Loop time of 2.82796 on 1 procs for 659 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 = -12.5237772643 -12.523935172 -12.523935172 Force two-norm initial, final = 0.0659282 2.72222e-07 Force max component initial, final = 0.0480329 1.86657e-07 Final line search alpha, max atom move = 1 1.86657e-07 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6961 | 2.6961 | 2.6961 | 0.0 | 95.34 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 0.91 Comm | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.71 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.04 Other | | 0.08475 | | | 3.00 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 16379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16379 -12.526039 -12.526039 -3.5277214 9.0764625 -11.111144 -8.5484827 -12.526039 0 16400 -12.526092 -12.526092 0.19751354 0.10733686 1.847748 -1.3625442 -12.526092 0 16500 -12.526098 -12.526098 0.0051614322 0.025619406 -0.014455087 0.0043199781 -12.526098 0 16600 -12.526098 -12.526098 0.019667957 -0.0062662128 0.048642357 0.016627725 -12.526098 0 16700 -12.526098 -12.526098 0.010701065 0.015380688 0.0059800638 0.010742442 -12.526098 0 16800 -12.526098 -12.526098 2.8807872e-05 -0.00030127188 0.00057921638 -0.00019152088 -12.526098 0 16900 -12.526098 -12.526098 0.0005351469 5.2677958e-05 0.0012909454 0.00026181734 -12.526098 0 17000 -12.526098 -12.526098 0.0005864656 0.0006153358 0.00062204323 0.00052201777 -12.526098 0 17100 -12.526098 -12.526098 3.4196024e-05 1.8156588e-05 4.968772e-05 3.4743764e-05 -12.526098 0 17111 -12.526098 -12.526098 -4.4084812e-06 -6.7026323e-06 -5.1639099e-06 -1.3589015e-06 -12.526098 0 Loop time of 3.20467 on 1 procs for 732 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5260388192 -12.5260978241 -12.5260978241 Force two-norm initial, final = 0.0549653 3.69823e-08 Force max component initial, final = 0.0363488 2.19188e-08 Final line search alpha, max atom move = 0.5 1.09594e-08 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0084 | 3.0084 | 3.0084 | 0.0 | 93.88 Neigh | 0.0027537 | 0.0027537 | 0.0027537 | 0.0 | 0.09 Comm | 0.023751 | 0.023751 | 0.023751 | 0.0 | 0.74 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.04 Other | | 0.1681 | | | 5.24 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 17111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17111 -12.525475 -12.525475 0.93245934 11.225063 -10.913437 2.485752 -12.525475 0 17200 -12.525489 -12.525489 -0.11872097 -0.17195088 -0.20240455 0.018192509 -12.525489 0 17300 -12.525489 -12.525489 0.001114697 0.00064007208 0.0035469587 -0.00084293976 -12.525489 0 17400 -12.525489 -12.525489 0.00079373556 -0.0092689281 0.0032767629 0.0083733719 -12.525489 0 17500 -12.525489 -12.525489 -0.00019851741 -0.001018709 -0.00092977263 0.0013529293 -12.525489 0 17532 -12.525489 -12.525489 0.0011630241 0.0011044615 0.00085090237 0.0015337086 -12.525489 0 Loop time of 1.80793 on 1 procs for 421 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 = -12.5254753841 -12.5254891854 -12.5254891854 Force two-norm initial, final = 0.0518817 6.86223e-06 Force max component initial, final = 0.0367173 5.01673e-06 Final line search alpha, max atom move = 1 5.01673e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 93.60 Neigh | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.92 Comm | 0.012411 | 0.012411 | 0.012411 | 0.0 | 0.69 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.04 Other | | 0.08581 | | | 4.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 17532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17532 -12.52118 -12.52118 6.4341306 11.684432 -9.6933379 17.311298 -12.52118 0 17600 -12.521367 -12.521367 -0.30611742 -1.3252821 0.22934645 0.17758336 -12.521367 0 17700 -12.521377 -12.521377 0.049764754 0.31956803 0.20971479 -0.37998856 -12.521377 0 17800 -12.52138 -12.52138 0.087675107 -0.085664663 -0.086771922 0.43546191 -12.52138 0 17900 -12.521381 -12.521381 -0.066094872 -0.13586937 -0.28650427 0.22408902 -12.521381 0 18000 -12.521381 -12.521381 0.0016736653 -0.0053771219 -9.312872e-05 0.010491247 -12.521381 0 18100 -12.521381 -12.521381 0.00014709193 -0.00025255665 0.00013616032 0.00055767211 -12.521381 0 18200 -12.521381 -12.521381 6.1895044e-06 -5.6765613e-06 6.4044684e-06 1.7840606e-05 -12.521381 0 18239 -12.521381 -12.521381 -4.5031881e-09 1.4835312e-08 -1.3291284e-08 -1.5053592e-08 -12.521381 0 Loop time of 2.98821 on 1 procs for 707 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5211796865 -12.5213812265 -12.5213812265 Force two-norm initial, final = 0.0763046 1.29947e-09 Force max component initial, final = 0.056627 3.50301e-10 Final line search alpha, max atom move = 0.5 1.75151e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7916 | 2.7916 | 2.7916 | 0.0 | 93.42 Neigh | 0.0039508 | 0.0039508 | 0.0039508 | 0.0 | 0.13 Comm | 0.045988 | 0.045988 | 0.045988 | 0.0 | 1.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.033159 | 0.033159 | 0.033159 | 0.0 | 1.11 Other | | 0.1133 | | | 3.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18239 -12.513335 -12.513335 12.057564 10.881054 -7.7470367 33.038675 -12.513335 0 18300 -12.513977 -12.513977 -0.21925877 -0.55977665 0.16451197 -0.26251163 -12.513977 0 18400 -12.513994 -12.513994 0.051759782 -0.014445354 0.11185251 0.057872194 -12.513994 0 18500 -12.513994 -12.513994 0.016561511 -0.0050756765 0.025663106 0.029097105 -12.513994 0 18600 -12.513994 -12.513994 0.0016274419 0.013748325 -0.0053972582 -0.003468741 -12.513994 0 18700 -12.513994 -12.513994 0.00038611504 -0.0014313834 -0.00058736488 0.0031770934 -12.513994 0 18800 -12.513994 -12.513994 -0.00016528412 0.00068517796 0.00045812928 -0.0016391596 -12.513994 0 18898 -12.513994 -12.513994 -0.00011583133 -0.00027371506 0.00028987615 -0.00036365508 -12.513994 0 Loop time of 2.92108 on 1 procs for 659 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 = -12.5133350707 -12.5139944456 -12.5139944456 Force two-norm initial, final = 0.118879 1.78424e-06 Force max component initial, final = 0.108096 1.18967e-06 Final line search alpha, max atom move = 1 1.18967e-06 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7575 | 2.7575 | 2.7575 | 0.0 | 94.40 Neigh | 0.03174 | 0.03174 | 0.03174 | 0.0 | 1.09 Comm | 0.050593 | 0.050593 | 0.050593 | 0.0 | 1.73 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.04 Other | | 0.07974 | | | 2.73 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 18898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18898 -12.503097 -12.503097 17.093232 10.001488 -5.5028749 46.781084 -12.503097 0 18900 -12.503167 -12.503167 -0.69519321 1.3367476 2.46816 -5.8904872 -12.503167 0 19000 -12.504306 -12.504306 -0.036917657 0.020206677 -0.063092525 -0.067867124 -12.504306 0 19100 -12.50431 -12.50431 0.041597452 0.075498558 0.080076729 -0.03078293 -12.50431 0 19200 -12.50431 -12.50431 0.0049778127 0.0067704636 0.00018141162 0.0079815628 -12.50431 0 19300 -12.50431 -12.50431 -0.0022104586 -0.004090898 -0.0064270651 0.0038865874 -12.50431 0 19400 -12.50431 -12.50431 -0.007411279 -0.015614687 0.0056715407 -0.01229069 -12.50431 0 19500 -12.50431 -12.50431 -0.0010124545 0.00093067738 -9.6311564e-05 -0.0038717293 -12.50431 0 19600 -12.50431 -12.50431 -0.00056975315 -0.00064524375 0.00013070898 -0.0011947247 -12.50431 0 19700 -12.50431 -12.50431 -0.00022942161 -0.00012226294 -0.00023486933 -0.00033113255 -12.50431 0 19800 -12.50431 -12.50431 -0.00051982362 -0.00064190638 -0.00053881932 -0.00037874517 -12.50431 0 19895 -12.50431 -12.50431 -8.066536e-06 -5.7198825e-05 -7.167086e-05 0.00010467008 -12.50431 0 Loop time of 4.33425 on 1 procs for 997 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 = -12.5030967727 -12.5043104846 -12.5043104846 Force two-norm initial, final = 0.16082 8.11387e-07 Force max component initial, final = 0.153114 3.42545e-07 Final line search alpha, max atom move = 1 3.42545e-07 Iterations, force evaluations = 997 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0555 | 4.0555 | 4.0555 | 0.0 | 93.57 Neigh | 0.093853 | 0.093853 | 0.093853 | 0.0 | 2.17 Comm | 0.075939 | 0.075939 | 0.075939 | 0.0 | 1.75 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.04 Other | | 0.1067 | | | 2.46 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 19895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19895 -12.492035 -12.492035 18.666666 6.1953796 -3.5361391 53.340757 -12.492035 0 19900 -12.492887 -12.492887 -61.095665 -71.353361 -78.369777 -33.563858 -12.492887 0 20000 -12.493555 -12.493555 -0.66149074 -0.20440348 -0.12267091 -1.6573978 -12.493555 0 20100 -12.493565 -12.493565 -0.017853282 0.024854055 0.15580425 -0.23421815 -12.493565 0 20200 -12.493565 -12.493565 0.030929336 -0.020881339 -0.018380635 0.13204998 -12.493565 0 20300 -12.493565 -12.493565 -0.0028155316 0.021678565 -0.0060807286 -0.024044431 -12.493565 0 20400 -12.493565 -12.493565 -0.00020452906 2.633481e-05 -0.00034002689 -0.00029989511 -12.493565 0 20500 -12.493565 -12.493565 -6.4154989e-07 6.636905e-06 -5.1585834e-06 -3.4029713e-06 -12.493565 0 20570 -12.493565 -12.493565 -3.2999684e-08 -3.7318808e-08 9.7968151e-08 -1.5964839e-07 -12.493565 0 Loop time of 2.92283 on 1 procs for 675 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 = -12.492034615 -12.4935653967 -12.4935653967 Force two-norm initial, final = 0.179957 6.3723e-10 Force max component initial, final = 0.174675 5.22744e-10 Final line search alpha, max atom move = 1 5.22744e-10 Iterations, force evaluations = 675 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.655 | 2.655 | 2.655 | 0.0 | 90.84 Neigh | 0.034986 | 0.034986 | 0.034986 | 0.0 | 1.20 Comm | 0.038705 | 0.038705 | 0.038705 | 0.0 | 1.32 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.04 Other | | 0.1927 | | | 6.59 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 20570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20570 -12.48121 -12.48121 20.401915 4.3498833 -0.6628456 57.518707 -12.48121 0 20600 -12.482719 -12.482719 -1.0461848 -0.31002119 -0.73626271 -2.0922704 -12.482719 0 20700 -12.48287 -12.48287 0.1080141 0.14716106 -0.074075154 0.25095638 -12.48287 0 20800 -12.48288 -12.48288 -0.10455179 -0.2568414 -0.041340724 -0.015473235 -12.48288 0 20900 -12.48288 -12.48288 -0.055024844 0.077141285 -0.076259445 -0.16595637 -12.48288 0 21000 -12.482881 -12.482881 -0.0045753187 0.00011952482 0.00067946466 -0.014524945 -12.482881 0 21100 -12.482881 -12.482881 -0.0019737618 -0.0009775176 -0.0037699298 -0.0011738381 -12.482881 0 21138 -12.482881 -12.482881 -0.00038636932 0.00048587243 -0.0012089017 -0.00043607866 -12.482881 0 Loop time of 2.47786 on 1 procs for 568 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 = -12.4812099462 -12.4828806921 -12.4828806921 Force two-norm initial, final = 0.192741 5.32473e-06 Force max component initial, final = 0.188468 3.9636e-06 Final line search alpha, max atom move = 1 3.9636e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2762 | 2.2762 | 2.2762 | 0.0 | 91.86 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.75 Comm | 0.079476 | 0.079476 | 0.079476 | 0.0 | 3.21 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.04 Other | | 0.1023 | | | 4.13 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 21138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21138 -12.471383 -12.471383 15.976254 -1.4798124 -2.20845 51.617026 -12.471383 0 21200 -12.472778 -12.472778 -3.2458954 2.0484217 -8.192558 -3.5935498 -12.472778 0 21300 -12.472824 -12.472824 0.079060963 0.41242861 -0.38353262 0.2082869 -12.472824 0 21400 -12.472825 -12.472825 -0.10454388 0.013461738 -0.12708308 -0.2000103 -12.472825 0 21500 -12.472825 -12.472825 0.0073251022 0.0037433033 -0.0014090383 0.019641042 -12.472825 0 21600 -12.472826 -12.472826 -0.016380617 0.05644768 0.076082834 -0.18167237 -12.472826 0 21700 -12.472826 -12.472826 0.0070434562 -0.0005838017 0.0065702255 0.015143945 -12.472826 0 21800 -12.472826 -12.472826 8.8727146e-05 0.033884603 -0.023836761 -0.0097816608 -12.472826 0 21864 -12.472826 -12.472826 -0.000239921 -0.00016496934 -8.6628737e-05 -0.00046816491 -12.472826 0 Loop time of 3.01289 on 1 procs for 726 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 = -12.4713833844 -12.4728256188 -12.4728256188 Force two-norm initial, final = 0.173044 1.77896e-06 Force max component initial, final = 0.169245 1.53493e-06 Final line search alpha, max atom move = 1 1.53493e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7485 | 2.7485 | 2.7485 | 0.0 | 91.22 Neigh | 0.01878 | 0.01878 | 0.01878 | 0.0 | 0.62 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 1.35 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.05 Other | | 0.2031 | | | 6.74 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 21864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21864 -12.462669 -12.462669 15.622074 0.0034467955 -1.2462758 48.109052 -12.462669 0 21900 -12.463833 -12.463833 -2.1985837 -3.7639589 -1.4771479 -1.3546443 -12.463833 0 22000 -12.463886 -12.463886 0.042058997 0.097896492 0.18427937 -0.15599887 -12.463886 0 22100 -12.463889 -12.463889 0.078794554 0.15914783 -0.16428703 0.24152286 -12.463889 0 22200 -12.463889 -12.463889 0.089038996 0.0024301806 0.21559889 0.049087914 -12.463889 0 22300 -12.46389 -12.46389 0.034448667 0.11813789 0.052482229 -0.067274119 -12.46389 0 22400 -12.46389 -12.46389 -0.00084400548 -0.00069627385 0.00034199642 -0.002177739 -12.46389 0 22500 -12.46389 -12.46389 -0.001535826 -0.00070093032 -0.0015081713 -0.0023983764 -12.46389 0 22600 -12.46389 -12.46389 -5.9958264e-05 -0.0001097237 -0.00038688715 0.00031673605 -12.46389 0 22671 -12.46389 -12.46389 1.1053846e-05 9.8966357e-06 1.0217411e-05 1.3047492e-05 -12.46389 0 Loop time of 3.63576 on 1 procs for 807 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 = -12.4626690652 -12.463890041 -12.463890041 Force two-norm initial, final = 0.161136 7.45093e-08 Force max component initial, final = 0.157839 4.28054e-08 Final line search alpha, max atom move = 1 4.28054e-08 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3059 | 3.3059 | 3.3059 | 0.0 | 90.93 Neigh | 0.029878 | 0.029878 | 0.029878 | 0.0 | 0.82 Comm | 0.045876 | 0.045876 | 0.045876 | 0.0 | 1.26 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.05 Other | | 0.2521 | | | 6.93 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 22671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22671 -12.455067 -12.455067 14.393029 -1.1882751 -0.32956882 44.696932 -12.455067 0 22700 -12.455998 -12.455998 3.3924432 5.9946911 2.9723029 1.2103355 -12.455998 0 22800 -12.456077 -12.456077 -0.1852403 -0.16396518 -0.23550416 -0.15625156 -12.456077 0 22900 -12.456079 -12.456079 0.011580059 -0.055396307 0.063311572 0.026824913 -12.456079 0 23000 -12.456079 -12.456079 0.030114762 0.023772228 0.030241806 0.036330251 -12.456079 0 23100 -12.456079 -12.456079 -0.022231303 -0.038275027 -0.031987275 0.0035683921 -12.456079 0 23200 -12.456079 -12.456079 -0.0056692744 0.00092779059 -0.0025040778 -0.015431536 -12.456079 0 23300 -12.456079 -12.456079 0.0099476249 0.014588361 0.016624189 -0.001369675 -12.456079 0 23400 -12.456079 -12.456079 0.0069592747 0.0018471259 0.013739599 0.0052910994 -12.456079 0 23500 -12.456079 -12.456079 0.00013805926 0.00024088656 8.9230812e-05 8.4060417e-05 -12.456079 0 23600 -12.456079 -12.456079 0.00015435081 0.00045107594 -0.0001308733 0.00014284978 -12.456079 0 23654 -12.456079 -12.456079 1.6139089e-05 1.3128823e-05 1.7809155e-05 1.7479288e-05 -12.456079 0 Loop time of 4.28862 on 1 procs for 983 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 = -12.4550665085 -12.456078898 -12.456078898 Force two-norm initial, final = 0.149544 2.13774e-07 Force max component initial, final = 0.146728 5.84913e-08 Final line search alpha, max atom move = 1 5.84913e-08 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9677 | 3.9677 | 3.9677 | 0.0 | 92.52 Neigh | 0.030117 | 0.030117 | 0.030117 | 0.0 | 0.70 Comm | 0.050981 | 0.050981 | 0.050981 | 0.0 | 1.19 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.04 Other | | 0.2375 | | | 5.54 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 23654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23654 -12.448621 -12.448621 12.345892 -1.7059972 -0.13137853 38.875052 -12.448621 0 23700 -12.44935 -12.44935 -0.15164131 0.28952756 -0.47314012 -0.27131137 -12.44935 0 23800 -12.44939 -12.44939 -0.14300037 -0.21681816 -0.051051754 -0.16113119 -12.44939 0 23900 -12.449391 -12.449391 -0.071193727 -0.14671035 -0.0075476224 -0.059323204 -12.449391 0 24000 -12.449391 -12.449391 0.0039674878 0.069142821 -0.034422261 -0.022818097 -12.449391 0 24100 -12.449391 -12.449391 0.011449441 0.010559663 0.016565893 0.0072227674 -12.449391 0 24200 -12.449391 -12.449391 -0.0017821747 -0.001715711 -0.004305748 0.00067493505 -12.449391 0 24300 -12.449391 -12.449391 -0.00057305206 -0.003923159 0.008299697 -0.0060956943 -12.449391 0 24400 -12.449391 -12.449391 0.00090513661 0.00087752638 0.0012473955 0.00059048796 -12.449391 0 24500 -12.449391 -12.449391 7.3667364e-07 1.1098383e-06 9.5804684e-07 1.4213579e-07 -12.449391 0 24516 -12.449391 -12.449391 -2.495203e-06 -3.7677973e-06 1.8118952e-05 -2.1836764e-05 -12.449391 0 Loop time of 3.85279 on 1 procs for 862 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 = -12.4486210465 -12.4493909027 -12.4493909027 Force two-norm initial, final = 0.130143 9.45078e-08 Force max component initial, final = 0.127687 7.17231e-08 Final line search alpha, max atom move = 1 7.17231e-08 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5893 | 3.5893 | 3.5893 | 0.0 | 93.16 Neigh | 0.032597 | 0.032597 | 0.032597 | 0.0 | 0.85 Comm | 0.060028 | 0.060028 | 0.060028 | 0.0 | 1.56 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.05 Other | | 0.1688 | | | 4.38 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 24516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24516 -12.443237 -12.443237 10.331187 -1.8912948 -0.027644146 32.912501 -12.443237 0 24600 -12.443786 -12.443786 0.16892045 1.8248693 -0.76959855 -0.54850937 -12.443786 0 24700 -12.443794 -12.443794 0.038124685 0.038186426 0.074599955 0.0015876732 -12.443794 0 24800 -12.443794 -12.443794 0.01187333 -0.015418965 0.022774563 0.028264391 -12.443794 0 24900 -12.443794 -12.443794 -0.018748758 0.0032177269 -0.026217156 -0.033246844 -12.443794 0 25000 -12.443794 -12.443794 0.011429023 0.014737444 0.010319369 0.0092302568 -12.443794 0 25100 -12.443794 -12.443794 -0.0060558106 -0.0036639562 -0.0076478155 -0.00685566 -12.443794 0 25200 -12.443794 -12.443794 0.007983382 0.013006588 0.01019728 0.00074627775 -12.443794 0 25264 -12.443794 -12.443794 0.00010507338 7.4070613e-05 -3.3057274e-05 0.00027420679 -12.443794 0 Loop time of 3.1812 on 1 procs for 748 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4432374855 -12.4437943872 -12.4437943872 Force two-norm initial, final = 0.110261 9.49106e-07 Force max component initial, final = 0.108155 9.01084e-07 Final line search alpha, max atom move = 1 9.01084e-07 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9582 | 2.9582 | 2.9582 | 0.0 | 92.99 Neigh | 0.011601 | 0.011601 | 0.011601 | 0.0 | 0.36 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 1.81 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.05 Other | | 0.152 | | | 4.78 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 25264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25264 -12.438853 -12.438853 8.4056722 -1.8380397 0.01981988 27.035236 -12.438853 0 25300 -12.43921 -12.43921 0.46042375 -0.55066462 1.3706964 0.56123951 -12.43921 0 25400 -12.439233 -12.439233 -0.34018955 -0.52377789 -0.18710353 -0.30968724 -12.439233 0 25500 -12.439233 -12.439233 0.02138165 0.021576604 -0.0028082611 0.045376606 -12.439233 0 25600 -12.439233 -12.439233 -0.0068077351 -0.034389132 0.051331605 -0.037365678 -12.439233 0 25700 -12.439233 -12.439233 0.040216078 0.040981321 0.028831274 0.050835639 -12.439233 0 25800 -12.439233 -12.439233 0.0022390539 0.0027209348 0.0029422043 0.0010540225 -12.439233 0 25900 -12.439233 -12.439233 0.00023055968 0.00017190923 0.00021655248 0.00030321735 -12.439233 0 25970 -12.439233 -12.439233 -1.9476396e-06 2.1230677e-05 -2.4257226e-05 -2.8163699e-06 -12.439233 0 Loop time of 3.21311 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4388528545 -12.4392331061 -12.4392331061 Force two-norm initial, final = 0.0906347 5.38444e-07 Force max component initial, final = 0.0888798 1.12147e-07 Final line search alpha, max atom move = 0.5 5.60737e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0034 | 3.0034 | 3.0034 | 0.0 | 93.47 Neigh | 0.012625 | 0.012625 | 0.012625 | 0.0 | 0.39 Comm | 0.042422 | 0.042422 | 0.042422 | 0.0 | 1.32 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.05 Other | | 0.1528 | | | 4.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 25970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25970 -12.435406 -12.435406 6.5870761 -1.6203492 0.034576923 21.347001 -12.435406 0 26000 -12.435629 -12.435629 0.21134602 0.12337481 0.45890641 0.051756829 -12.435629 0 26100 -12.435644 -12.435644 0.29221889 0.20519728 0.10294033 0.56851907 -12.435644 0 26200 -12.435645 -12.435645 0.083474692 0.043010239 0.12313768 0.084276157 -12.435645 0 26300 -12.435645 -12.435645 0.012657326 -0.11800949 0.10256694 0.053414526 -12.435645 0 26400 -12.435646 -12.435646 -0.0014521103 -0.00034636953 0.0022888837 -0.0062988451 -12.435646 0 26500 -12.435646 -12.435646 -0.0015457901 -0.0023966982 -0.00012210306 -0.0021185689 -12.435646 0 26600 -12.435646 -12.435646 -0.0024907771 -0.0055491588 -0.00098845197 -0.00093472052 -12.435646 0 26637 -12.435646 -12.435646 -0.0010628399 -0.0025246467 -0.00097445686 0.00031058395 -12.435646 0 Loop time of 2.95133 on 1 procs for 667 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 = -12.4354056001 -12.4356459756 -12.4356459756 Force two-norm initial, final = 0.0716091 9.23087e-06 Force max component initial, final = 0.0702046 8.30549e-06 Final line search alpha, max atom move = 1 8.30549e-06 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7979 | 2.7979 | 2.7979 | 0.0 | 94.80 Neigh | 0.0080757 | 0.0080757 | 0.0080757 | 0.0 | 0.27 Comm | 0.047741 | 0.047741 | 0.047741 | 0.0 | 1.62 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.05 Other | | 0.09606 | | | 3.25 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 26637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26637 -12.432842 -12.432842 4.8724639 -1.2965697 0.02972413 15.884237 -12.432842 0 26700 -12.432975 -12.432975 0.11475049 0.1559904 0.10496261 0.083298461 -12.432975 0 26800 -12.432977 -12.432977 0.089328602 0.03192402 0.16503 0.071031787 -12.432977 0 26900 -12.432977 -12.432977 0.081520465 -0.020627947 0.15795142 0.10723792 -12.432977 0 27000 -12.432977 -12.432977 -0.00056329296 0.022869759 0.032313702 -0.05687334 -12.432977 0 27090 -12.432977 -12.432977 4.8122179e-05 6.5179784e-05 0.00016347148 -8.4284728e-05 -12.432977 0 Loop time of 1.96808 on 1 procs for 453 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 = -12.4328424085 -12.4329774821 -12.4329774821 Force two-norm initial, final = 0.0533103 1.62537e-06 Force max component initial, final = 0.0522541 5.37877e-07 Final line search alpha, max atom move = 1 5.37877e-07 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7688 | 1.7688 | 1.7688 | 0.0 | 89.87 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 1.15 Comm | 0.015586 | 0.015586 | 0.015586 | 0.0 | 0.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.016528 | 0.016528 | 0.016528 | 0.0 | 0.84 Other | | 0.1445 | | | 7.34 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: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 27090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27090 -12.431121 -12.431121 3.2532244 -0.90128678 0.016693308 10.644267 -12.431121 0 27100 -12.431169 -12.431169 -2.6079529 -2.1640079 -5.3093509 -0.35049986 -12.431169 0 27200 -12.431183 -12.431183 -0.012836645 -0.012589482 -0.00011547024 -0.025804981 -12.431183 0 27300 -12.431183 -12.431183 -0.006418311 -0.00073074736 -0.0069579893 -0.011566196 -12.431183 0 27400 -12.431183 -12.431183 0.00018152286 0.0011798432 0.00092913764 -0.0015644122 -12.431183 0 27500 -12.431183 -12.431183 0.00013034836 4.6218803e-05 6.2109333e-05 0.00028271693 -12.431183 0 27580 -12.431183 -12.431183 -2.8082201e-05 -0.00040001117 -0.00024796161 0.00056372618 -12.431183 0 Loop time of 2.23928 on 1 procs for 490 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 = -12.4311212436 -12.4311828972 -12.4311828972 Force two-norm initial, final = 0.0357346 2.42359e-06 Force max component initial, final = 0.035024 1.8549e-06 Final line search alpha, max atom move = 1 1.8549e-06 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0883 | 2.0883 | 2.0883 | 0.0 | 93.26 Neigh | 0.0050476 | 0.0050476 | 0.0050476 | 0.0 | 0.23 Comm | 0.034868 | 0.034868 | 0.034868 | 0.0 | 1.56 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.05 Other | | 0.1098 | | | 4.90 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 27580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27580 -12.430213 -12.430213 1.7096128 -0.47479384 -0.0031930196 5.6068254 -12.430213 0 27600 -12.430229 -12.430229 0.04671026 0.16570397 -0.27796638 0.25239318 -12.430229 0 27700 -12.430231 -12.430231 -0.020808376 -0.0077496135 -0.11174902 0.057073506 -12.430231 0 27800 -12.430231 -12.430231 -0.020822062 -0.0088061241 -0.0072465128 -0.046413548 -12.430231 0 27900 -12.430231 -12.430231 0.011133835 0.016094836 0.010191145 0.0071155233 -12.430231 0 27998 -12.430231 -12.430231 -0.000308805 -0.00036784208 -0.00029383866 -0.00026473426 -12.430231 0 Loop time of 1.9114 on 1 procs for 418 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 = -12.4302133291 -12.4302307355 -12.4302307355 Force two-norm initial, final = 0.0188237 1.87972e-06 Force max component initial, final = 0.0184515 1.21064e-06 Final line search alpha, max atom move = 1 1.21064e-06 Iterations, force evaluations = 418 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7907 | 1.7907 | 1.7907 | 0.0 | 93.68 Neigh | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.13 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 1.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.08583 | | | 4.49 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 27998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27998 -12.430104 -12.430104 0.22490756 -0.038945486 -0.025013403 0.73868155 -12.430104 0 28000 -12.430104 -12.430104 0.025631319 0.054890256 0.054962205 -0.032958504 -12.430104 0 28100 -12.430104 -12.430104 -0.021758353 3.2893825e-05 -0.033696235 -0.031611718 -12.430104 0 28200 -12.430104 -12.430104 0.0087604571 0.017616816 0.005262083 0.0034024725 -12.430104 0 28300 -12.430104 -12.430104 0.0011877842 -0.0041095203 0.0029190848 0.0047537881 -12.430104 0 28400 -12.430104 -12.430104 -0.0054945447 -0.0044790855 -0.0089522051 -0.0030523436 -12.430104 0 28500 -12.430104 -12.430104 -3.0135577e-05 -2.5293652e-05 -6.6204731e-05 1.0916514e-06 -12.430104 0 28600 -12.430104 -12.430104 -1.4549557e-07 -1.5472008e-07 -5.5467015e-07 2.7290351e-07 -12.430104 0 28700 -12.430104 -12.430104 3.542661e-08 4.0741396e-08 3.1016549e-08 3.4521885e-08 -12.430104 0 28704 -12.430104 -12.430104 -4.9580074e-10 5.6780319e-11 -1.6143342e-09 7.0151667e-11 -12.430104 0 Loop time of 3.04721 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4301035081 -12.4301038161 -12.4301038161 Force two-norm initial, final = 0.00247617 1.27444e-10 Force max component initial, final = 0.00243112 2.86788e-11 Final line search alpha, max atom move = 0.5 1.43394e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8754 | 2.8754 | 2.8754 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041138 | 0.041138 | 0.041138 | 0.0 | 1.35 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.05 Other | | 0.1288 | | | 4.23 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 28704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28704 -12.430791 -12.430791 -1.2176765 0.38475519 -0.046754175 -3.9910307 -12.430791 0 28800 -12.430799 -12.430799 -0.039809541 0.057010111 -0.006915704 -0.16952303 -12.430799 0 28900 -12.4308 -12.4308 0.036328682 0.0045494194 0.020364866 0.084071761 -12.4308 0 29000 -12.4308 -12.4308 -0.010845243 -0.0077760554 -0.024286664 -0.00047301015 -12.4308 0 29100 -12.4308 -12.4308 0.0091451122 -0.0025386147 0.0090363286 0.020937623 -12.4308 0 29200 -12.4308 -12.4308 -0.00026724663 -0.00015069882 -0.00029905798 -0.00035198309 -12.4308 0 29300 -12.4308 -12.4308 1.3526136e-05 1.1190275e-05 1.83139e-05 1.1074232e-05 -12.4308 0 29366 -12.4308 -12.4308 1.7724533e-07 4.003415e-07 1.6946858e-06 -1.5632913e-06 -12.4308 0 Loop time of 3.01858 on 1 procs for 662 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 = -12.4307905017 -12.4307996498 -12.4307996498 Force two-norm initial, final = 0.013414 7.76347e-09 Force max component initial, final = 0.0131353 5.57726e-09 Final line search alpha, max atom move = 1 5.57726e-09 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7801 | 2.7801 | 2.7801 | 0.0 | 92.10 Neigh | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.05 Comm | 0.041377 | 0.041377 | 0.041377 | 0.0 | 1.37 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.05 Other | | 0.1937 | | | 6.42 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 29366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29366 -12.432287 -12.432287 -2.6358183 0.77620561 -0.06723893 -8.6164214 -12.432287 0 29400 -12.432328 -12.432328 -0.24294082 -0.051459746 -0.40389709 -0.27346563 -12.432328 0 29500 -12.43233 -12.43233 0.0017927659 -0.00094493281 0.0014897351 0.0048334956 -12.43233 0 29600 -12.43233 -12.43233 -0.0017519267 4.5247944e-05 0.0085005092 -0.013801537 -12.43233 0 29700 -12.43233 -12.43233 -2.7294415e-06 -4.8255016e-06 -8.0840877e-06 4.7212648e-06 -12.43233 0 29721 -12.43233 -12.43233 -1.9279603e-08 2.0559053e-08 -3.6943737e-08 -4.1454124e-08 -12.43233 0 Loop time of 1.58558 on 1 procs for 355 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4322870104 -12.4323304744 -12.4323304744 Force two-norm initial, final = 0.0289423 2.39763e-08 Force max component initial, final = 0.0283567 4.58112e-09 Final line search alpha, max atom move = 0.5 2.29056e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4573 | 1.4573 | 1.4573 | 0.0 | 91.91 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 1.32 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 1.60 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.08078 | | | 5.09 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: 15599 ave 15599 max 15599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15599 Ave neighs/atom = 134.474 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 : 29721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29721 -12.434619 -12.434619 -4.0445213 1.1163657 -0.083940566 -13.165989 -12.434619 0 29800 -12.434722 -12.434722 -0.14475216 0.014857935 -0.14518897 -0.30392546 -12.434722 0 29900 -12.434722 -12.434722 0.053955695 0.071252937 0.14008386 -0.049469715 -12.434722 0 30000 -12.434723 -12.434723 -0.1135301 -0.20409134 0.0064992748 -0.14299823 -12.434723 0 30100 -12.434723 -12.434723 -0.08148057 0.023080002 -0.2667468 -0.00077490781 -12.434723 0 30200 -12.434723 -12.434723 0.0063228786 0.0067431013 0.0062741335 0.0059514009 -12.434723 0 30300 -12.434723 -12.434723 5.5243021e-05 0.00070454572 -0.00039652497 -0.00014229168 -12.434723 0 30400 -12.434723 -12.434723 -4.5522125e-06 -2.2237839e-06 -6.3782122e-06 -5.0546415e-06 -12.434723 0 30446 -12.434723 -12.434723 9.8059559e-08 -2.3772879e-07 1.9627948e-07 3.3562798e-07 -12.434723 0 Loop time of 3.16658 on 1 procs for 725 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4346194613 -12.4347229772 -12.4347229772 Force two-norm initial, final = 0.0442028 2.32215e-09 Force max component initial, final = 0.0433238 1.10441e-09 Final line search alpha, max atom move = 0.5 5.52204e-10 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9821 | 2.9821 | 2.9821 | 0.0 | 94.18 Neigh | 0.004271 | 0.004271 | 0.004271 | 0.0 | 0.13 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 1.82 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.05 Other | | 0.1206 | | | 3.81 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 30446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30446 -12.437827 -12.437827 -5.4568191 1.3839401 -0.093441965 -17.660955 -12.437827 0 30500 -12.438009 -12.438009 -0.10131521 0.21363204 -0.061359239 -0.45621844 -12.438009 0 30600 -12.438014 -12.438014 -0.071385485 -0.36458932 0.30581832 -0.15538546 -12.438014 0 30700 -12.438016 -12.438016 -0.013566571 0.10626699 -0.18411342 0.037146719 -12.438016 0 30800 -12.438017 -12.438017 -0.48375264 -0.35427632 -0.50849124 -0.58849035 -12.438017 0 30900 -12.438017 -12.438017 -0.0044205285 0.028378782 -0.022988085 -0.018652282 -12.438017 0 31000 -12.438017 -12.438017 0.00062085403 -0.00084859753 -0.00072368205 0.0034348417 -12.438017 0 31100 -12.438017 -12.438017 -0.00035556925 -0.00092302955 0.00055991541 -0.0007035936 -12.438017 0 31153 -12.438017 -12.438017 -1.0011121e-07 -2.6170363e-08 -2.2956609e-07 -4.4597161e-08 -12.438017 0 Loop time of 3.11751 on 1 procs for 707 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4378273381 -12.4380174766 -12.4380174766 Force two-norm initial, final = 0.0592612 2.23283e-08 Force max component initial, final = 0.0581034 5.79948e-09 Final line search alpha, max atom move = 0.5 2.89974e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9232 | 2.9232 | 2.9232 | 0.0 | 93.77 Neigh | 0.0071757 | 0.0071757 | 0.0071757 | 0.0 | 0.23 Comm | 0.050241 | 0.050241 | 0.050241 | 0.0 | 1.61 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.57 Other | | 0.1189 | | | 3.81 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31153 -12.441962 -12.441962 -6.8820625 1.5537364 -0.090163342 -22.109761 -12.441962 0 31200 -12.442257 -12.442257 0.059863018 0.031011651 0.10596622 0.042611186 -12.442257 0 31300 -12.442266 -12.442266 -0.016631025 -0.023579342 -0.029378597 0.0030648649 -12.442266 0 31400 -12.442266 -12.442266 -0.039203499 -0.047031347 -0.032778877 -0.037800274 -12.442266 0 31500 -12.442266 -12.442266 -0.018271766 -0.0032294324 -0.011472966 -0.040112899 -12.442266 0 31600 -12.442266 -12.442266 0.00057287287 0.00057515079 0.00063646623 0.0005070016 -12.442266 0 31700 -12.442266 -12.442266 -2.0194705e-05 7.1302883e-05 2.2827892e-05 -0.00015471489 -12.442266 0 31800 -12.442266 -12.442266 -2.6254701e-05 -1.4354599e-05 -4.4807473e-05 -1.960203e-05 -12.442266 0 31864 -12.442266 -12.442266 2.2163687e-09 -5.8950335e-08 -4.2675768e-07 4.9235712e-07 -12.442266 0 Loop time of 3.16804 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4419615531 -12.442265982 -12.442265982 Force two-norm initial, final = 0.074142 3.59729e-09 Force max component initial, final = 0.0727201 1.61938e-09 Final line search alpha, max atom move = 0.5 8.09691e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.932 | 2.932 | 2.932 | 0.0 | 92.55 Neigh | 0.008368 | 0.008368 | 0.008368 | 0.0 | 0.26 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 1.82 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.05 Other | | 0.1682 | | | 5.31 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 31864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31864 -12.447082 -12.447082 -6.9702647 3.4305361 0.10010371 -24.441434 -12.447082 0 31900 -12.447499 -12.447499 -0.72272467 -1.2273431 -1.0318068 0.090975924 -12.447499 0 32000 -12.447524 -12.447524 -0.032084976 0.080198095 -0.22452791 0.048074892 -12.447524 0 32100 -12.447528 -12.447528 0.011717684 0.026295792 0.14431253 -0.13545527 -12.447528 0 32200 -12.447528 -12.447528 0.014606457 -0.0044970125 0.022340719 0.025975665 -12.447528 0 32300 -12.447528 -12.447528 -0.0084241009 0.0079615877 -0.0096759024 -0.023557988 -12.447528 0 32400 -12.447528 -12.447528 0.0043311698 0.02218755 -6.9206001e-05 -0.0091248346 -12.447528 0 32500 -12.447528 -12.447528 0.007624396 0.010360308 0.0053215298 0.0071913502 -12.447528 0 32600 -12.447528 -12.447528 0.0023948277 0.002119986 0.002452512 0.0026119851 -12.447528 0 32700 -12.447528 -12.447528 -0.0018451473 -0.0016628717 -0.0028209646 -0.0010516057 -12.447528 0 32800 -12.447528 -12.447528 0.00055556781 0.0011130837 0.00034719409 0.00020642564 -12.447528 0 32871 -12.447528 -12.447528 -0.00023334129 0.00035503051 -0.00016797996 -0.00088707443 -12.447528 0 Loop time of 4.37401 on 1 procs for 1007 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 = -12.4470820774 -12.4475280041 -12.4475280041 Force two-norm initial, final = 0.0827109 3.19891e-06 Force max component initial, final = 0.080362 2.91664e-06 Final line search alpha, max atom move = 1 2.91664e-06 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1213 | 4.1213 | 4.1213 | 0.0 | 94.22 Neigh | 0.038673 | 0.038673 | 0.038673 | 0.0 | 0.88 Comm | 0.052312 | 0.052312 | 0.052312 | 0.0 | 1.20 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0021558 | 0.0021558 | 0.0021558 | 0.0 | 0.05 Other | | 0.1592 | | | 3.64 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 32871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32871 -12.453336 -12.453336 -8.4743392 3.2791627 0.15357704 -28.855757 -12.453336 0 32900 -12.453845 -12.453845 -1.13626 -0.81630382 -2.2405725 -0.3519036 -12.453845 0 33000 -12.453914 -12.453914 -0.073438649 -0.075331971 -0.060022094 -0.084961881 -12.453914 0 33100 -12.453915 -12.453915 0.0065746135 0.014748456 0.023016818 -0.018041433 -12.453915 0 33200 -12.453915 -12.453915 0.0039559498 0.0069917751 0.0054154337 -0.00053935925 -12.453915 0 33300 -12.453915 -12.453915 0.0010247011 0.0046193955 0.00052229558 -0.0020675878 -12.453915 0 33400 -12.453915 -12.453915 0.0020166616 0.0023851766 0.0017018347 0.0019629734 -12.453915 0 33492 -12.453915 -12.453915 -1.40967e-05 0.00069455092 -3.7785234e-05 -0.00069905579 -12.453915 0 Loop time of 2.70812 on 1 procs for 621 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 = -12.4533364955 -12.4539146033 -12.4539146033 Force two-norm initial, final = 0.0972896 3.71905e-06 Force max component initial, final = 0.0948376 2.29758e-06 Final line search alpha, max atom move = 1 2.29758e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4353 | 2.4353 | 2.4353 | 0.0 | 89.92 Neigh | 0.010511 | 0.010511 | 0.010511 | 0.0 | 0.39 Comm | 0.035871 | 0.035871 | 0.035871 | 0.0 | 1.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.016648 | 0.016648 | 0.016648 | 0.0 | 0.61 Other | | 0.2096 | | | 7.74 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 33492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33492 -12.460632 -12.460632 -11.215984 1.0440198 0.10797495 -34.799946 -12.460632 0 33500 -12.461165 -12.461165 0.87973908 -0.4088557 -0.36139236 3.4094653 -12.461165 0 33600 -12.461438 -12.461438 -0.129311 -0.25403278 -0.23131145 0.097411244 -12.461438 0 33700 -12.461441 -12.461441 -0.085909225 0.0011631613 -0.1485825 -0.11030833 -12.461441 0 33800 -12.461441 -12.461441 -0.0024943833 -0.0022614639 -0.0045153327 -0.00070635339 -12.461441 0 33900 -12.461441 -12.461441 0.00059917359 0.00099115172 0.00022584756 0.0005805215 -12.461441 0 34000 -12.461441 -12.461441 -0.0031300656 -0.0024326407 -0.0037478326 -0.0032097237 -12.461441 0 34100 -12.461441 -12.461441 1.2499424e-05 5.2841547e-06 1.9018534e-05 1.3195583e-05 -12.461441 0 34115 -12.461441 -12.461441 5.367646e-06 3.9346385e-07 1.1075458e-05 4.6340164e-06 -12.461441 0 Loop time of 2.88738 on 1 procs for 623 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 = -12.4606321061 -12.4614414316 -12.4614414316 Force two-norm initial, final = 0.116441 4.60635e-08 Force max component initial, final = 0.114325 3.63679e-08 Final line search alpha, max atom move = 1 3.63679e-08 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6326 | 2.6326 | 2.6326 | 0.0 | 91.18 Neigh | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.61 Comm | 0.058463 | 0.058463 | 0.058463 | 0.0 | 2.02 Output | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.03 Modify | 0.0015616 | 0.0015616 | 0.0015616 | 0.0 | 0.05 Other | | 0.1763 | | | 6.10 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 34115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34115 -12.469098 -12.469098 -13.945509 -1.5211695 0.16328348 -40.478642 -12.469098 0 34200 -12.47014 -12.47014 0.056617849 -0.49960454 0.92938294 -0.25992485 -12.47014 0 34300 -12.470166 -12.470166 -0.1030633 0.078368678 -0.10380828 -0.28375031 -12.470166 0 34400 -12.470167 -12.470167 -0.052588144 -0.085330568 -0.0082436495 -0.064190215 -12.470167 0 34500 -12.470167 -12.470167 -0.0016543918 0.0085364519 0.0088068591 -0.022306486 -12.470167 0 34600 -12.470167 -12.470167 0.00052747898 -0.0010279601 -0.00143943 0.004049827 -12.470167 0 34700 -12.470167 -12.470167 2.4428909e-06 3.5649789e-05 3.3866444e-05 -6.2187561e-05 -12.470167 0 34762 -12.470167 -12.470167 6.309635e-05 -1.5855777e-05 -3.3234261e-05 0.00023837909 -12.470167 0 Loop time of 2.84841 on 1 procs for 647 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 = -12.4690982902 -12.4701669796 -12.4701669796 Force two-norm initial, final = 0.135295 7.96716e-07 Force max component initial, final = 0.13291 7.82712e-07 Final line search alpha, max atom move = 1 7.82712e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6747 | 2.6747 | 2.6747 | 0.0 | 93.90 Neigh | 0.040601 | 0.040601 | 0.040601 | 0.0 | 1.43 Comm | 0.038789 | 0.038789 | 0.038789 | 0.0 | 1.36 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.04 Other | | 0.09282 | | | 3.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 34762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34762 -12.478881 -12.478881 -13.944818 -1.0053217 0.93894357 -41.768075 -12.478881 0 34800 -12.480006 -12.480006 -0.37911072 0.2448162 -0.86922123 -0.51292714 -12.480006 0 34900 -12.480089 -12.480089 0.1953056 0.016559439 0.56591984 0.0034375113 -12.480089 0 35000 -12.480093 -12.480093 -0.025463805 0.0474495 -0.28354784 0.15970693 -12.480093 0 35100 -12.480094 -12.480094 -0.053724395 0.0096128913 0.015994369 -0.18678044 -12.480094 0 35200 -12.480095 -12.480095 -0.042484381 -0.056949477 -0.02818406 -0.042319608 -12.480095 0 35300 -12.480095 -12.480095 -0.00017905658 0.0087521755 -0.0030807845 -0.0062085607 -12.480095 0 35400 -12.480095 -12.480095 -8.0454039e-06 0.0017664613 0.00049918826 -0.0022897857 -12.480095 0 35500 -12.480095 -12.480095 -0.00018659984 6.7171427e-05 -0.00045970264 -0.00016726832 -12.480095 0 Loop time of 3.30776 on 1 procs for 738 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 = -12.4788807092 -12.4800948496 -12.4800948496 Force two-norm initial, final = 0.139745 1.69497e-06 Force max component initial, final = 0.137057 1.5076e-06 Final line search alpha, max atom move = 1 1.5076e-06 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1039 | 3.1039 | 3.1039 | 0.0 | 93.84 Neigh | 0.022703 | 0.022703 | 0.022703 | 0.0 | 0.69 Comm | 0.05753 | 0.05753 | 0.05753 | 0.0 | 1.74 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.04 Other | | 0.1219 | | | 3.68 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 35500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35500 -12.489505 -12.489505 -14.792072 -2.2664141 1.3102187 -43.420019 -12.489505 0 35600 -12.490837 -12.490837 -0.26745721 -2.760099 0.89821833 1.0595091 -12.490837 0 35700 -12.490848 -12.490848 0.024625956 -0.25179197 0.088230818 0.23743902 -12.490848 0 35800 -12.490848 -12.490848 0.0030664235 0.046811591 0.061719896 -0.099332217 -12.490848 0 35900 -12.490848 -12.490848 -0.023489068 -0.0028347698 0.0006716818 -0.068304116 -12.490848 0 36000 -12.490849 -12.490849 0.0049806385 -0.0013202554 0.022274379 -0.0060122084 -12.490849 0 36100 -12.490849 -12.490849 0.0029699751 0.0043611727 0.002213039 0.0023357137 -12.490849 0 36200 -12.490849 -12.490849 0.00012635097 0.00021918857 -0.00015825464 0.00031811898 -12.490849 0 36239 -12.490849 -12.490849 2.8253284e-05 5.6617551e-05 1.3044444e-06 2.6837857e-05 -12.490849 0 Loop time of 3.24795 on 1 procs for 739 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.489505493 -12.490848519 -12.490848519 Force two-norm initial, final = 0.145455 2.91988e-07 Force max component initial, final = 0.142388 1.85528e-07 Final line search alpha, max atom move = 0.5 9.27639e-08 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9901 | 2.9901 | 2.9901 | 0.0 | 92.06 Neigh | 0.020455 | 0.020455 | 0.020455 | 0.0 | 0.63 Comm | 0.042604 | 0.042604 | 0.042604 | 0.0 | 1.31 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.05 Other | | 0.193 | | | 5.94 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 36239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36239 -12.50045 -12.50045 -14.901727 -4.1199592 2.3246866 -42.909909 -12.50045 0 36300 -12.501738 -12.501738 -0.85493944 -2.8800043 1.0389818 -0.72379588 -12.501738 0 36400 -12.501787 -12.501787 -0.11827277 -0.10156348 -0.30590408 0.052649265 -12.501787 0 36500 -12.501787 -12.501787 -0.071166159 -0.080693458 -0.055471536 -0.077333484 -12.501787 0 36600 -12.501787 -12.501787 0.019754396 0.026249467 0.03536356 -0.0023498392 -12.501787 0 36700 -12.501787 -12.501787 0.00086397869 0.0021713468 0.001934691 -0.0015141017 -12.501787 0 36706 -12.501787 -12.501787 0.00024668777 3.3900305e-06 -0.00041019328 0.0011468666 -12.501787 0 Loop time of 2.14442 on 1 procs for 467 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 = -12.5004496114 -12.5017871979 -12.5017871979 Force two-norm initial, final = 0.144343 4.04987e-06 Force max component initial, final = 0.140626 3.75893e-06 Final line search alpha, max atom move = 1 3.75893e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9882 | 1.9882 | 1.9882 | 0.0 | 92.72 Neigh | 0.037467 | 0.037467 | 0.037467 | 0.0 | 1.75 Comm | 0.05127 | 0.05127 | 0.05127 | 0.0 | 2.39 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.05 Other | | 0.06616 | | | 3.09 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 36706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36706 -12.510849 -12.510849 -13.902219 -6.312327 3.8335164 -39.227848 -12.510849 0 36800 -12.511953 -12.511953 2.3919007 1.852909 3.8121177 1.5106753 -12.511953 0 36900 -12.511987 -12.511987 -0.12655105 0.086378079 -1.1090539 0.6430227 -12.511987 0 37000 -12.511994 -12.511994 -0.065635089 -0.27206972 -0.26020593 0.33537039 -12.511994 0 37100 -12.512001 -12.512001 -0.30492194 -0.022101235 -0.30188621 -0.59077837 -12.512001 0 37200 -12.512002 -12.512002 0.022001829 -0.00013812286 0.033339811 0.032803799 -12.512002 0 37300 -12.512002 -12.512002 0.00025614834 -0.00066740148 0.0010125434 0.00042330312 -12.512002 0 37400 -12.512002 -12.512002 0.0011870276 0.0012024234 0.0022516393 0.00010702012 -12.512002 0 37412 -12.512002 -12.512002 -1.2210474e-07 2.0051074e-06 -2.9371706e-07 -2.0777046e-06 -12.512002 0 Loop time of 3.24051 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5108491965 -12.5120017665 -12.5120017665 Force two-norm initial, final = 0.133423 2.50967e-07 Force max component initial, final = 0.12848 6.85453e-08 Final line search alpha, max atom move = 0.5 3.42727e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0081 | 3.0081 | 3.0081 | 0.0 | 92.83 Neigh | 0.073329 | 0.073329 | 0.073329 | 0.0 | 2.26 Comm | 0.058264 | 0.058264 | 0.058264 | 0.0 | 1.80 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.05 Other | | 0.09898 | | | 3.05 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 37412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37412 -12.519549 -12.519549 -11.461993 -8.5922672 5.908957 -31.70267 -12.519549 0 37500 -12.520262 -12.520262 -0.45013963 -0.58402265 -0.80985441 0.043458171 -12.520262 0 37600 -12.520278 -12.520278 -0.24704659 -0.2500985 0.072326532 -0.56336779 -12.520278 0 37700 -12.520281 -12.520281 0.070723134 0.088796133 -0.11639348 0.23976675 -12.520281 0 37800 -12.520285 -12.520285 0.016178208 0.013886132 0.018033535 0.016614957 -12.520285 0 37900 -12.520285 -12.520285 -0.056998698 -0.083083066 -0.010117784 -0.077795245 -12.520285 0 38000 -12.520285 -12.520285 -0.0010657051 -0.00062314859 -0.00027069867 -0.0023032681 -12.520285 0 38100 -12.520285 -12.520285 -6.6727376e-07 6.9743081e-07 -1.0575295e-06 -1.6417226e-06 -12.520285 0 38188 -12.520285 -12.520285 -4.4548332e-06 2.7307348e-07 -8.9982179e-06 -4.6393551e-06 -12.520285 0 Loop time of 3.40624 on 1 procs for 776 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 = -12.5195485552 -12.5202849524 -12.5202849524 Force two-norm initial, final = 0.111416 3.35553e-08 Force max component initial, final = 0.103775 2.94378e-08 Final line search alpha, max atom move = 1 2.94378e-08 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1121 | 3.1121 | 3.1121 | 0.0 | 91.36 Neigh | 0.0639 | 0.0639 | 0.0639 | 0.0 | 1.88 Comm | 0.030201 | 0.030201 | 0.030201 | 0.0 | 0.89 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.05 Other | | 0.198 | | | 5.81 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 38188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38188 -12.525193 -12.525193 -8.0739857 -10.847938 6.9133422 -20.287362 -12.525193 0 38200 -12.525409 -12.525409 -8.4246098 -8.9711249 -17.482035 1.179331 -12.525409 0 38300 -12.525492 -12.525492 0.03297531 0.20526826 -0.048999 -0.057343326 -12.525492 0 38400 -12.525493 -12.525493 0.075116223 -0.0071812749 0.12881163 0.10371831 -12.525493 0 38500 -12.525493 -12.525493 -0.054003745 -0.16293173 0.08115883 -0.080238339 -12.525493 0 38600 -12.525493 -12.525493 -0.0039842218 -0.020077905 0.010915696 -0.0027904567 -12.525493 0 38700 -12.525493 -12.525493 -0.00043113967 0.0010924012 -0.0018592792 -0.00052654104 -12.525493 0 38800 -12.525493 -12.525493 0.002850141 0.0013143092 0.0045521939 0.00268392 -12.525493 0 38900 -12.525493 -12.525493 -1.0653125e-07 -0.00019793779 -0.00021107579 0.00040869398 -12.525493 0 38914 -12.525493 -12.525493 1.1041526e-06 -1.8147846e-05 2.7980859e-05 -6.5205548e-06 -12.525493 0 Loop time of 3.2349 on 1 procs for 726 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5251932831 -12.5254933676 -12.5254933676 Force two-norm initial, final = 0.0798723 1.71941e-07 Force max component initial, final = 0.0663808 9.15095e-08 Final line search alpha, max atom move = 0.5 4.57548e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0554 | 3.0554 | 3.0554 | 0.0 | 94.45 Neigh | 0.0093002 | 0.0093002 | 0.0093002 | 0.0 | 0.29 Comm | 0.043146 | 0.043146 | 0.043146 | 0.0 | 1.33 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.05 Other | | 0.1252 | | | 3.87 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 38914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38914 -12.527112 -12.527112 -2.4236166 -11.16279 10.36966 -6.4777199 -12.527112 0 39000 -12.52715 -12.52715 0.048149296 0.041908886 0.083616246 0.018922757 -12.52715 0 39100 -12.52715 -12.52715 -0.0016269619 -0.0096531933 0.010583041 -0.0058107329 -12.52715 0 39200 -12.52715 -12.52715 0.0078519593 -0.027827607 0.012897563 0.038485922 -12.52715 0 39300 -12.52715 -12.52715 0.0041164901 0.010307708 -0.0089191262 0.010960889 -12.52715 0 39400 -12.52715 -12.52715 0.00019186668 1.2058079e-05 0.00033533946 0.00022820248 -12.52715 0 39500 -12.52715 -12.52715 1.6968045e-06 4.6809966e-06 -3.5211154e-07 7.6152827e-07 -12.52715 0 39600 -12.52715 -12.52715 5.9774596e-08 4.3217032e-08 6.2834828e-08 7.3271927e-08 -12.52715 0 39608 -12.52715 -12.52715 1.8847483e-07 4.2733902e-07 8.4912223e-08 5.3173231e-08 -12.52715 0 Loop time of 3.13971 on 1 procs for 694 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 = -12.5271119992 -12.5271503992 -12.5271503992 Force two-norm initial, final = 0.0543495 1.45545e-09 Force max component initial, final = 0.0365151 1.39813e-09 Final line search alpha, max atom move = 1 1.39813e-09 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9516 | 2.9516 | 2.9516 | 0.0 | 94.01 Neigh | 0.021081 | 0.021081 | 0.021081 | 0.0 | 0.67 Comm | 0.042078 | 0.042078 | 0.042078 | 0.0 | 1.34 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.05 Other | | 0.123 | | | 3.92 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 39608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39608 -12.526618 -12.526618 0.79749082 0.15148272 0.12696514 2.1140246 -12.526618 0 39700 -12.526621 -12.526621 0.0046363263 -0.0045579846 -0.0012016285 0.019668592 -12.526621 0 39800 -12.526621 -12.526621 0.002338532 0.0010613095 0.00088192028 0.0050723662 -12.526621 0 39900 -12.526621 -12.526621 0.00036330333 0.00043289793 0.00041611968 0.00024089238 -12.526621 0 39986 -12.526621 -12.526621 7.1770231e-08 -2.4568145e-06 -1.7859751e-06 4.4581003e-06 -12.526621 0 Loop time of 1.66627 on 1 procs for 378 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5266184472 -12.526621475 -12.526621475 Force two-norm initial, final = 0.00710424 3.81058e-08 Force max component initial, final = 0.00691475 1.45818e-08 Final line search alpha, max atom move = 0.5 7.29092e-09 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5958 | 1.5958 | 1.5958 | 0.0 | 95.77 Neigh | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.04 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 0.82 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.05 Other | | 0.05518 | | | 3.31 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 39986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39986 -12.525023 -12.525023 2.7429004 -9.7820762 11.511155 6.4996226 -12.525023 0 40000 -12.525053 -12.525053 -0.17153788 0.0019993503 0.039910004 -0.55652299 -12.525053 0 40100 -12.525059 -12.525059 -0.021617115 -0.11381788 -0.0068861305 0.055852663 -12.525059 0 40200 -12.525059 -12.525059 0.010177809 -0.0010073277 0.029404748 0.002136007 -12.525059 0 40300 -12.525059 -12.525059 0.00025968933 -0.0002718757 0.0010665435 -1.5599788e-05 -12.525059 0 40363 -12.525059 -12.525059 2.0883822e-07 7.5372559e-06 1.1192089e-05 -1.810283e-05 -12.525059 0 Loop time of 1.68335 on 1 procs for 377 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5250226645 -12.5250591946 -12.5250591946 Force two-norm initial, final = 0.0539874 2.16162e-07 Force max component initial, final = 0.0376527 5.92131e-08 Final line search alpha, max atom move = 0.5 2.96065e-08 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 87.11 Neigh | 0.018895 | 0.018895 | 0.018895 | 0.0 | 1.12 Comm | 0.078371 | 0.078371 | 0.078371 | 0.0 | 4.66 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.05 Other | | 0.1186 | | | 7.04 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 40363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40363 -12.521406 -12.521406 5.5420365 -9.5797154 11.547701 14.658124 -12.521406 0 40400 -12.521542 -12.521542 -0.26375163 0.085488545 -0.44426299 -0.43248044 -12.521542 0 40500 -12.521551 -12.521551 -0.041145382 -0.093633546 0.00555351 -0.035356109 -12.521551 0 40600 -12.521551 -12.521551 -0.050067413 -0.025607327 -0.10088079 -0.023714127 -12.521551 0 40700 -12.521551 -12.521551 0.04093298 0.099300085 0.0001494815 0.023349374 -12.521551 0 40800 -12.521551 -12.521551 0.0062139985 0.0084314723 -0.0013907235 0.011601247 -12.521551 0 40900 -12.521551 -12.521551 0.0008735567 -0.00064793798 0.00021856034 0.0030500477 -12.521551 0 41000 -12.521551 -12.521551 0.00035477992 -0.00087675294 -0.0016428781 0.0035839708 -12.521551 0 41100 -12.521551 -12.521551 1.2346528e-05 -0.00010468437 -4.9820146e-05 0.0001915441 -12.521551 0 41188 -12.521551 -12.521551 9.8758322e-06 1.7373048e-05 2.2261543e-05 -1.0007094e-05 -12.521551 0 Loop time of 3.6622 on 1 procs for 825 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 = -12.5214063802 -12.5215512413 -12.5215512413 Force two-norm initial, final = 0.0693908 1.02616e-07 Force max component initial, final = 0.0479504 7.28212e-08 Final line search alpha, max atom move = 1 7.28212e-08 Iterations, force evaluations = 825 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4157 | 3.4157 | 3.4157 | 0.0 | 93.27 Neigh | 0.0050042 | 0.0050042 | 0.0050042 | 0.0 | 0.14 Comm | 0.060846 | 0.060846 | 0.060846 | 0.0 | 1.66 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Modify | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.06 Other | | 0.1783 | | | 4.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 41188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41188 -12.516955 -12.516955 7.0003261 -8.0260171 10.585823 18.441172 -12.516955 0 41200 -12.51713 -12.51713 0.043923011 2.8263159 1.241482 -3.9360289 -12.51713 0 41300 -12.517172 -12.517172 -0.053542362 -0.10290794 0.17842304 -0.23614218 -12.517172 0 41400 -12.517172 -12.517172 0.052031213 0.13952001 0.046927167 -0.030353539 -12.517172 0 41500 -12.517173 -12.517173 0.12074758 0.16886071 0.06551389 0.12786814 -12.517173 0 41600 -12.517173 -12.517173 0.0061911013 0.013873224 0.00048628803 0.0042137915 -12.517173 0 41700 -12.517173 -12.517173 -0.0020941409 -0.0011282171 -0.0025723893 -0.0025818161 -12.517173 0 41800 -12.517173 -12.517173 0.00085170382 0.0012432585 0.00049717852 0.00081467442 -12.517173 0 41900 -12.517173 -12.517173 9.4341242e-05 9.5556141e-07 8.9346134e-05 0.00019272203 -12.517173 0 41914 -12.517173 -12.517173 -1.8526535e-06 1.5921116e-06 -3.9944115e-06 -3.1556606e-06 -12.517173 0 Loop time of 3.39251 on 1 procs for 726 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5169552038 -12.5171726422 -12.5171726422 Force two-norm initial, final = 0.0754757 1.21048e-07 Force max component initial, final = 0.0603358 2.67739e-08 Final line search alpha, max atom move = 0.5 1.33869e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1905 | 3.1905 | 3.1905 | 0.0 | 94.04 Neigh | 0.038819 | 0.038819 | 0.038819 | 0.0 | 1.14 Comm | 0.030085 | 0.030085 | 0.030085 | 0.0 | 0.89 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0018353 | 0.0018353 | 0.0018353 | 0.0 | 0.05 Other | | 0.1309 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 41914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41914 -12.512559 -12.512559 7.0609579 -6.3906033 8.9988246 18.574652 -12.512559 0 42000 -12.512768 -12.512768 -0.42151564 -0.47712615 -0.22836246 -0.55905831 -12.512768 0 42100 -12.512771 -12.512771 -0.040525515 0.088536643 -0.3502726 0.14015942 -12.512771 0 42200 -12.512772 -12.512772 0.090351105 0.20994945 0.1466882 -0.085584335 -12.512772 0 42300 -12.512774 -12.512774 -0.0097777977 -0.032843404 -0.016513624 0.020023635 -12.512774 0 42400 -12.512775 -12.512775 -0.0014816428 -0.001873636 -0.0020979273 -0.00047336516 -12.512775 0 42500 -12.512775 -12.512775 1.4098742e-05 2.3431898e-05 5.413466e-05 -3.5270331e-05 -12.512775 0 42522 -12.512775 -12.512775 -6.2555354e-05 -6.5507387e-05 -6.2995115e-05 -5.916356e-05 -12.512775 0 Loop time of 2.77257 on 1 procs for 608 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 = -12.512558864 -12.5127746145 -12.5127746145 Force two-norm initial, final = 0.0718775 3.74117e-07 Force max component initial, final = 0.0607856 2.1445e-07 Final line search alpha, max atom move = 1 2.1445e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6078 | 2.6078 | 2.6078 | 0.0 | 94.06 Neigh | 0.0084364 | 0.0084364 | 0.0084364 | 0.0 | 0.30 Comm | 0.056154 | 0.056154 | 0.056154 | 0.0 | 2.03 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.05 Other | | 0.09846 | | | 3.55 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 42522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42522 -12.50874 -12.50874 6.1911624 -4.8193786 7.1214765 16.271389 -12.50874 0 42600 -12.508913 -12.508913 0.065695178 0.12347215 0.026444556 0.047168826 -12.508913 0 42700 -12.508915 -12.508915 0.0032279121 0.0023347592 0.003761043 0.003587934 -12.508915 0 42800 -12.508915 -12.508915 0.0058889802 0.010537255 0.015077549 -0.0079478634 -12.508915 0 42900 -12.508915 -12.508915 0.0011075143 0.00034460746 0.0008415477 0.0021363878 -12.508915 0 43000 -12.508915 -12.508915 0.00034241988 -0.0015769919 0.0016315313 0.00097272025 -12.508915 0 43100 -12.508915 -12.508915 0.00061599929 0.00066171945 0.00086842529 0.00031785314 -12.508915 0 43200 -12.508915 -12.508915 0.0002091137 0.0010707315 5.7951131e-05 -0.00050134158 -12.508915 0 43300 -12.508915 -12.508915 1.8452211e-05 1.9280374e-05 3.3092063e-05 2.984196e-06 -12.508915 0 43343 -12.508915 -12.508915 -2.5158664e-06 1.0375369e-05 4.777517e-06 -2.2700485e-05 -12.508915 0 Loop time of 3.63356 on 1 procs for 821 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 = -12.5087399593 -12.5089151567 -12.5089151567 Force two-norm initial, final = 0.061277 9.78791e-08 Force max component initial, final = 0.05326 7.42999e-08 Final line search alpha, max atom move = 1 7.42999e-08 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.432 | 3.432 | 3.432 | 0.0 | 94.45 Neigh | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.63 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 0.84 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.05 Other | | 0.1459 | | | 4.01 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 43343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43343 -12.505818 -12.505818 4.7508313 -3.3299563 5.1319011 12.450549 -12.505818 0 43400 -12.505912 -12.505912 -0.54995139 -0.12419355 -0.63420767 -0.89145294 -12.505912 0 43500 -12.505914 -12.505914 0.052586547 0.075242888 0.071678858 0.010837896 -12.505914 0 43600 -12.505914 -12.505914 0.0019201001 0.00058500476 -0.013887179 0.019062475 -12.505914 0 43700 -12.505914 -12.505914 0.00047722285 -0.00066515494 0.0014472955 0.000649528 -12.505914 0 43766 -12.505914 -12.505914 -6.5244813e-05 -0.00025747219 -0.00017077295 0.00023251069 -12.505914 0 Loop time of 1.90696 on 1 procs for 423 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 = -12.5058177374 -12.505914351 -12.505914351 Force two-norm initial, final = 0.0462123 1.73542e-06 Force max component initial, final = 0.040763 8.4314e-07 Final line search alpha, max atom move = 1 8.4314e-07 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7703 | 1.7703 | 1.7703 | 0.0 | 92.84 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 1.05 Comm | 0.02905 | 0.02905 | 0.02905 | 0.0 | 1.52 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.06 Other | | 0.08623 | | | 4.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 43766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43766 -12.503906 -12.503906 2.7176296 -2.535856 2.8161754 7.8725694 -12.503906 0 43800 -12.503943 -12.503943 -0.18819191 -0.53460995 0.035501453 -0.065467226 -12.503943 0 43900 -12.503945 -12.503945 -0.0066436908 0.0067764015 0.0030156327 -0.029723107 -12.503945 0 44000 -12.503945 -12.503945 0.0080122599 0.0076216428 0.0076681092 0.0087470277 -12.503945 0 44100 -12.503945 -12.503945 -0.0065168255 -0.01407492 -0.012390228 0.0069146714 -12.503945 0 44200 -12.503945 -12.503945 -0.0057156236 -0.0069903118 -0.0087731759 -0.0013833831 -12.503945 0 44300 -12.503945 -12.503945 -0.00084941496 0.00031629304 0.00046063332 -0.0033251712 -12.503945 0 44400 -12.503945 -12.503945 0.0017955516 0.003150657 0.00051587181 0.0017201261 -12.503945 0 44457 -12.503945 -12.503945 0.00061925612 0.00077790447 0.00089709503 0.00018276886 -12.503945 0 Loop time of 3.23905 on 1 procs for 691 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 = -12.5039063327 -12.5039451121 -12.5039451121 Force two-norm initial, final = 0.0291059 3.97115e-06 Force max component initial, final = 0.0257787 2.93777e-06 Final line search alpha, max atom move = 1 2.93777e-06 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0297 | 3.0297 | 3.0297 | 0.0 | 93.54 Neigh | 0.0044672 | 0.0044672 | 0.0044672 | 0.0 | 0.14 Comm | 0.044807 | 0.044807 | 0.044807 | 0.0 | 1.38 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.05 Other | | 0.158 | | | 4.88 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 44457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44457 -12.503089 -12.503089 0.91065628 -1.2683827 0.89313377 3.1072178 -12.503089 0 44500 -12.503094 -12.503094 0.018345917 0.0085319128 0.082651815 -0.036145975 -12.503094 0 44600 -12.503095 -12.503095 0.012456586 0.017391222 0.026155478 -0.0061769408 -12.503095 0 44700 -12.503095 -12.503095 0.0048930376 0.017822844 0.0026230512 -0.0057667828 -12.503095 0 44800 -12.503095 -12.503095 0.00032176632 0.0022217455 0.00082098299 -0.0020774295 -12.503095 0 44900 -12.503095 -12.503095 -0.0012293834 -0.00034495187 -0.0014383477 -0.0019048505 -12.503095 0 45000 -12.503095 -12.503095 -8.1575488e-07 1.9761311e-06 1.4153924e-06 -5.8387881e-06 -12.503095 0 45098 -12.503095 -12.503095 2.6933019e-08 -2.5440357e-07 -1.118761e-07 4.4707873e-07 -12.503095 0 Loop time of 2.79873 on 1 procs for 641 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 = -12.5030885973 -12.5030945984 -12.5030945984 Force two-norm initial, final = 0.0115604 4.58928e-09 Force max component initial, final = 0.0101755 1.46407e-09 Final line search alpha, max atom move = 1 1.46407e-09 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6678 | 2.6678 | 2.6678 | 0.0 | 95.32 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 0.62 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.81 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.05 Other | | 0.08946 | | | 3.20 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 45098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45098 -12.503362 -12.503362 -0.55168248 0.45686286 -0.54934552 -1.5625648 -12.503362 0 45100 -12.503362 -12.503362 -0.11719043 -0.1909536 -0.16613132 0.0055136478 -12.503362 0 45200 -12.503363 -12.503363 0.088367721 0.09792339 0.092360331 0.074819441 -12.503363 0 45300 -12.503363 -12.503363 -0.011967176 -0.012777083 -0.010743084 -0.012381362 -12.503363 0 45400 -12.503363 -12.503363 0.0041799932 0.0033662738 0.0044636818 0.0047100241 -12.503363 0 45500 -12.503363 -12.503363 -0.00088759925 -0.0036008856 -0.0018943251 0.002832413 -12.503363 0 45600 -12.503363 -12.503363 -0.0013966135 -0.0018368539 -0.0013676653 -0.00098532141 -12.503363 0 45692 -12.503363 -12.503363 3.7194356e-05 0.00042692063 0.00013935081 -0.00045468838 -12.503363 0 Loop time of 2.69752 on 1 procs for 594 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 = -12.5033617698 -12.5033634659 -12.5033634659 Force two-norm initial, final = 0.00573803 2.09824e-06 Force max component initial, final = 0.00511726 1.48907e-06 Final line search alpha, max atom move = 1 1.48907e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5547 | 2.5547 | 2.5547 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 0.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.05 Other | | 0.1184 | | | 4.39 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 45692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45692 -12.504734 -12.504734 -1.9585706 2.1464173 -1.9662375 -6.0558917 -12.504734 0 45700 -12.504751 -12.504751 0.25381709 0.18334137 0.095595758 0.48251415 -12.504751 0 45800 -12.504759 -12.504759 -0.04662839 0.11563361 -0.051704642 -0.20381414 -12.504759 0 45900 -12.504759 -12.504759 -0.034747807 -0.032147194 -0.024548186 -0.04754804 -12.504759 0 46000 -12.504759 -12.504759 0.006606829 0.0060754742 0.0063851286 0.0073598843 -12.504759 0 46100 -12.504759 -12.504759 -0.0049390636 -0.0064393341 -0.0029322189 -0.0054456377 -12.504759 0 46200 -12.504759 -12.504759 -0.00064619335 0.0027974714 -0.0052864745 0.0005504231 -12.504759 0 46296 -12.504759 -12.504759 0.0012765995 0.00062718756 0.0020298536 0.0011727573 -12.504759 0 Loop time of 2.70481 on 1 procs for 604 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 = -12.5047340134 -12.5047591005 -12.5047591005 Force two-norm initial, final = 0.0224015 8.56734e-06 Force max component initial, final = 0.0198321 6.64695e-06 Final line search alpha, max atom move = 1 6.64695e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4991 | 2.4991 | 2.4991 | 0.0 | 92.39 Neigh | 0.016963 | 0.016963 | 0.016963 | 0.0 | 0.63 Comm | 0.052086 | 0.052086 | 0.052086 | 0.0 | 1.93 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.05 Other | | 0.135 | | | 4.99 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 46296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46296 -12.50722 -12.50722 -2.9240407 4.127694 -3.4597223 -9.4400938 -12.50722 0 46300 -12.50724 -12.50724 1.2490477 8.200531 6.8599998 -11.313388 -12.50724 0 46400 -12.507286 -12.507286 -0.085652568 -0.064178841 -0.058083509 -0.13469535 -12.507286 0 46500 -12.507286 -12.507286 0.0063962802 -0.013487714 0.0023718195 0.030304735 -12.507286 0 46600 -12.507286 -12.507286 0.019180547 0.012956183 0.05155415 -0.0069686908 -12.507286 0 46700 -12.507286 -12.507286 0.0011904822 0.0122246 -0.0012180161 -0.0074351369 -12.507286 0 46800 -12.507286 -12.507286 -0.00050038746 -0.00040619996 -0.00052909232 -0.0005658701 -12.507286 0 46900 -12.507286 -12.507286 -2.5187741e-05 -0.00017843907 1.4082897e-07 0.00010273501 -12.507286 0 46904 -12.507286 -12.507286 -0.00020258167 -0.00048075456 -0.00014084311 1.3852668e-05 -12.507286 0 Loop time of 2.77698 on 1 procs for 608 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 = -12.5072196988 -12.5072860906 -12.5072860906 Force two-norm initial, final = 0.0362655 1.66125e-06 Force max component initial, final = 0.030912 1.57398e-06 Final line search alpha, max atom move = 1 1.57398e-06 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5959 | 2.5959 | 2.5959 | 0.0 | 93.48 Neigh | 0.018876 | 0.018876 | 0.018876 | 0.0 | 0.68 Comm | 0.077546 | 0.077546 | 0.077546 | 0.0 | 2.79 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.05 Other | | 0.08288 | | | 2.98 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 46904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46904 -12.510663 -12.510663 -5.3084476 4.4845362 -6.3544604 -14.055419 -12.510663 0 47000 -12.510799 -12.510799 -0.015232461 -0.0050702758 -0.02041178 -0.020215328 -12.510799 0 47100 -12.510799 -12.510799 0.064647804 0.055827728 0.061582657 0.076533026 -12.510799 0 47200 -12.510799 -12.510799 0.0016555222 0.016194871 0.011787993 -0.023016298 -12.510799 0 47300 -12.510799 -12.510799 -0.011835055 -0.019765772 -0.0049839229 -0.010755471 -12.510799 0 47400 -12.510799 -12.510799 0.00085829266 0.0013799857 0.00033792672 0.0008569656 -12.510799 0 47500 -12.510799 -12.510799 -0.00032919908 -0.00052412292 -0.00011710383 -0.00034637051 -12.510799 0 47547 -12.510799 -12.510799 1.3170795e-05 3.45574e-05 -1.4413643e-05 1.936863e-05 -12.510799 0 Loop time of 2.74206 on 1 procs for 643 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 = -12.5106634954 -12.5107992939 -12.5107992939 Force two-norm initial, final = 0.0534754 1.39503e-07 Force max component initial, final = 0.0460202 1.13117e-07 Final line search alpha, max atom move = 1 1.13117e-07 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5295 | 2.5295 | 2.5295 | 0.0 | 92.25 Neigh | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.83 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 1.46 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.05 Other | | 0.148 | | | 5.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 47547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47547 -12.514798 -12.514798 -6.2292344 5.3660663 -7.5702235 -16.483546 -12.514798 0 47600 -12.514987 -12.514987 -0.076825916 -0.78861665 0.62778775 -0.069648847 -12.514987 0 47700 -12.514994 -12.514994 0.046527245 0.12641412 -0.015780792 0.028948408 -12.514994 0 47800 -12.514994 -12.514994 -0.027651421 -0.02201051 -0.034360027 -0.026583724 -12.514994 0 47900 -12.514994 -12.514994 0.019058582 -0.0038189009 -0.08637843 0.14737308 -12.514994 0 48000 -12.514994 -12.514994 0.0080899895 0.0060436946 0.011889025 0.0063372485 -12.514994 0 48100 -12.514994 -12.514994 0.00075990219 0.00039348009 0.00069103578 0.0011951907 -12.514994 0 48200 -12.514994 -12.514994 5.4467901e-07 6.7371605e-07 -1.190166e-06 2.1504869e-06 -12.514994 0 48253 -12.514994 -12.514994 5.4329701e-10 -1.9691431e-09 4.8916625e-09 -1.2926284e-09 -12.514994 0 Loop time of 3.38292 on 1 procs for 706 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5147981203 -12.5149939248 -12.5149939248 Force two-norm initial, final = 0.0629596 2.56657e-09 Force max component initial, final = 0.0539604 5.36931e-10 Final line search alpha, max atom move = 0.5 2.68466e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1466 | 3.1466 | 3.1466 | 0.0 | 93.01 Neigh | 0.012634 | 0.012634 | 0.012634 | 0.0 | 0.37 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 1.14 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.04 Other | | 0.1835 | | | 5.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48253 -12.519224 -12.519224 -6.4939549 6.7788586 -9.0933579 -17.167366 -12.519224 0 48300 -12.519418 -12.519418 1.401583 0.60263992 1.7755733 1.8265358 -12.519418 0 48400 -12.51943 -12.51943 0.27226887 -0.58869013 0.75305879 0.65243795 -12.51943 0 48500 -12.519432 -12.519432 -0.035722166 -0.16367448 0.080172917 -0.023664932 -12.519432 0 48600 -12.519433 -12.519433 -0.021459593 -0.049378038 0.13495174 -0.14995248 -12.519433 0 48700 -12.519433 -12.519433 -0.038208958 -0.056211535 -0.05943727 0.0010219294 -12.519433 0 48800 -12.519433 -12.519433 -0.012074521 -0.0059673654 -0.0091171169 -0.02113908 -12.519433 0 48900 -12.519433 -12.519433 0.00031208516 0.0011631867 0.00084551564 -0.0010724468 -12.519433 0 49000 -12.519433 -12.519433 -0.00063586484 -0.001085966 -0.00013900938 -0.00068261909 -12.519433 0 49100 -12.519433 -12.519433 -5.2718506e-05 -0.00013511329 2.6863516e-05 -4.9905743e-05 -12.519433 0 49200 -12.519433 -12.519433 -1.9603553e-06 -4.1415028e-06 3.9114162e-07 -2.1307046e-06 -12.519433 0 49300 -12.519433 -12.519433 -1.0485991e-07 -1.9166068e-07 -1.6469197e-08 -1.0644986e-07 -12.519433 0 49310 -12.519433 -12.519433 -9.3859983e-10 1.1890867e-08 9.2021778e-09 -2.3908845e-08 -12.519433 0 Loop time of 4.75283 on 1 procs for 1057 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5192235364 -12.5194330292 -12.5194330292 Force two-norm initial, final = 0.0683849 2.36946e-10 Force max component initial, final = 0.0561856 7.82535e-11 Final line search alpha, max atom move = 0.5 3.91268e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4013 | 4.4013 | 4.4013 | 0.0 | 92.60 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 0.80 Comm | 0.071611 | 0.071611 | 0.071611 | 0.0 | 1.51 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Modify | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.31 Other | | 0.2266 | | | 4.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 19 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 : 49310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49310 -12.523127 -12.523127 -5.6402865 8.3315315 -10.299894 -14.952497 -12.523127 0 49400 -12.523288 -12.523288 -0.12004721 0.20883818 1.0303821 -1.5993619 -12.523288 0 49500 -12.52329 -12.52329 0.027431846 0.034491651 0.031512069 0.016291818 -12.52329 0 49600 -12.52329 -12.52329 0.062324391 0.060485693 0.004257139 0.12223034 -12.52329 0 49700 -12.52329 -12.52329 0.00038935356 0.0012291787 0.00084928145 -0.00091039947 -12.52329 0 49800 -12.52329 -12.52329 -0.0020267047 -0.0025927586 -0.0015201564 -0.001967199 -12.52329 0 49900 -12.52329 -12.52329 -3.7317443e-05 -0.00017091565 -0.00033572376 0.00039468708 -12.52329 0 50000 -12.52329 -12.52329 2.1408104e-05 2.5698274e-05 1.2157463e-05 2.6368577e-05 -12.52329 0 50013 -12.52329 -12.52329 1.2528962e-07 -5.3950022e-07 3.0841171e-07 6.0695736e-07 -12.52329 0 Loop time of 3.09318 on 1 procs for 703 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 = -12.5231265987 -12.5232898024 -12.5232898024 Force two-norm initial, final = 0.0661966 9.79383e-09 Force max component initial, final = 0.0489259 2.6312e-09 Final line search alpha, max atom move = 1 2.6312e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7558 | 2.7558 | 2.7558 | 0.0 | 89.09 Neigh | 0.05372 | 0.05372 | 0.05372 | 0.0 | 1.74 Comm | 0.091329 | 0.091329 | 0.091329 | 0.0 | 2.95 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.05 Other | | 0.1903 | | | 6.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 50013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50013 -12.525477 -12.525477 -3.649893 8.9302006 -10.955189 -8.9246908 -12.525477 0 50100 -12.52554 -12.52554 0.092213694 0.31991954 0.028078833 -0.071357294 -12.52554 0 50200 -12.52554 -12.52554 -0.012596609 -0.045939395 -0.022142578 0.030292146 -12.52554 0 50300 -12.52554 -12.52554 0.012779651 0.028048376 0.035617554 -0.025326977 -12.52554 0 50400 -12.52554 -12.52554 -0.0058967874 0.0025379533 -0.013909502 -0.0063188131 -12.52554 0 50500 -12.52554 -12.52554 -0.0056254243 -0.012215969 0.0015857515 -0.0062460551 -12.52554 0 50600 -12.52554 -12.52554 -0.003816492 -0.00092316953 -0.0071342773 -0.0033920291 -12.52554 0 50700 -12.52554 -12.52554 -0.0053398818 -0.010825594 0.003693881 -0.0088879329 -12.52554 0 50800 -12.52554 -12.52554 -0.00024131671 -0.00026091436 -0.00084170865 0.00037867289 -12.52554 0 50855 -12.52554 -12.52554 -0.00029633955 -0.0001959563 -2.1038432e-06 -0.00069095849 -12.52554 0 Loop time of 3.76324 on 1 procs for 842 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 = -12.5254771638 -12.5255404864 -12.5255404864 Force two-norm initial, final = 0.0550445 2.43146e-06 Force max component initial, final = 0.0358397 2.26051e-06 Final line search alpha, max atom move = 1 2.26051e-06 Iterations, force evaluations = 842 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4379 | 3.4379 | 3.4379 | 0.0 | 91.35 Neigh | 0.0039074 | 0.0039074 | 0.0039074 | 0.0 | 0.10 Comm | 0.083517 | 0.083517 | 0.083517 | 0.0 | 2.22 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 0.05 Other | | 0.2358 | | | 6.27 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 50855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50855 -12.525035 -12.525035 0.76292805 11.058024 -10.770181 2.0009419 -12.525035 0 50900 -12.525047 -12.525047 -0.010043679 0.038061274 -0.086233102 0.018040792 -12.525047 0 51000 -12.525047 -12.525047 -0.033256036 -0.069454025 -0.021032306 -0.009281777 -12.525047 0 51100 -12.525047 -12.525047 -0.0060203367 0.0087479778 -0.0030214553 -0.023787532 -12.525047 0 51200 -12.525047 -12.525047 -0.00043787321 -0.0012198813 -0.0036029266 0.0035091883 -12.525047 0 51300 -12.525047 -12.525047 -4.9723425e-05 -4.3363572e-05 -8.2880693e-05 -2.2926011e-05 -12.525047 0 51384 -12.525047 -12.525047 8.894754e-06 4.1845291e-05 -2.5326037e-05 1.0165008e-05 -12.525047 0 Loop time of 2.19121 on 1 procs for 529 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5250346597 -12.5250467479 -12.5250467479 Force two-norm initial, final = 0.0509354 1.64677e-07 Force max component initial, final = 0.0361718 1.36847e-07 Final line search alpha, max atom move = 1 1.36847e-07 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0841 | 2.0841 | 2.0841 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 0.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.09054 | | | 4.13 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 51384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51384 -12.520897 -12.520897 6.5599279 11.748989 -8.9333715 16.864166 -12.520897 0 51400 -12.521057 -12.521057 -3.5824081 -5.0409215 -3.2099089 -2.4963938 -12.521057 0 51500 -12.521084 -12.521084 -0.20371145 -0.44675088 -0.0069242353 -0.15745924 -12.521084 0 51600 -12.521085 -12.521085 -0.059673788 -0.069382779 -0.062686541 -0.046952043 -12.521085 0 51700 -12.521085 -12.521085 -0.066056775 -0.019472127 -0.13483203 -0.043866167 -12.521085 0 51800 -12.521086 -12.521086 -0.010225634 -0.029114846 -0.0030322284 0.0014701733 -12.521086 0 51900 -12.521086 -12.521086 -0.0011853273 0.00069861617 -0.001385874 -0.0028687242 -12.521086 0 52000 -12.521086 -12.521086 -5.2908883e-06 -1.1328549e-05 -1.5317335e-06 -3.0123827e-06 -12.521086 0 52090 -12.521086 -12.521086 3.7565929e-09 -2.8752354e-07 1.037365e-07 1.9505681e-07 -12.521086 0 Loop time of 2.97586 on 1 procs for 706 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.520896697 -12.5210856812 -12.5210856812 Force two-norm initial, final = 0.07427 1.81624e-08 Force max component initial, final = 0.0551656 3.55169e-09 Final line search alpha, max atom move = 0.5 1.77584e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7914 | 2.7914 | 2.7914 | 0.0 | 93.80 Neigh | 0.031799 | 0.031799 | 0.031799 | 0.0 | 1.07 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 0.79 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.05 Other | | 0.1273 | | | 4.28 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 52090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52090 -12.51315 -12.51315 12.219264 11.00061 -6.9806291 32.637812 -12.51315 0 52100 -12.513605 -12.513605 5.5047042 4.2010886 -1.6623885 13.975412 -12.513605 0 52200 -12.513791 -12.513791 0.055009707 0.046314261 0.19248893 -0.073774066 -12.513791 0 52300 -12.513793 -12.513793 0.039194121 -0.07647465 0.089692457 0.10436456 -12.513793 0 52400 -12.513793 -12.513793 0.032648801 0.056390094 0.16428415 -0.12272784 -12.513793 0 52500 -12.513793 -12.513793 -0.053038571 -0.068525393 -0.022746607 -0.067843713 -12.513793 0 52600 -12.513793 -12.513793 0.023085471 0.0084724691 0.033649254 0.027134691 -12.513793 0 52700 -12.513793 -12.513793 -0.002824552 -0.00286972 -0.0016181218 -0.0039858143 -12.513793 0 52800 -12.513793 -12.513793 0.00053091318 0.0011734107 -0.00012899957 0.00054832836 -12.513793 0 52900 -12.513793 -12.513793 -0.00010951904 -0.00023924532 -0.00015003897 6.0727164e-05 -12.513793 0 53000 -12.513793 -12.513793 -6.6301234e-05 -4.352048e-05 3.234512e-06 -0.00015861773 -12.513793 0 53100 -12.513793 -12.513793 -1.2171045e-05 -6.8147304e-06 5.212815e-07 -3.0219685e-05 -12.513793 0 53200 -12.513793 -12.513793 6.3593956e-06 5.0136397e-06 2.1699553e-05 -7.6350061e-06 -12.513793 0 53300 -12.513793 -12.513793 -1.8846976e-07 -3.9787045e-07 -4.1534256e-07 2.4780375e-07 -12.513793 0 53400 -12.513793 -12.513793 1.7597264e-07 1.5522769e-07 2.2412706e-07 1.4856317e-07 -12.513793 0 53499 -12.513793 -12.513793 -8.2666801e-10 -8.3462575e-10 -7.9353816e-10 -8.5184014e-10 -12.513793 0 Loop time of 6.4479 on 1 procs for 1409 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.513149637 -12.5137931216 -12.5137931216 Force two-norm initial, final = 0.117236 7.44944e-12 Force max component initial, final = 0.106785 2.78679e-12 Final line search alpha, max atom move = 0.5 1.3934e-12 Iterations, force evaluations = 1409 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9431 | 5.9431 | 5.9431 | 0.0 | 92.17 Neigh | 0.052155 | 0.052155 | 0.052155 | 0.0 | 0.81 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 1.77 Output | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.01 Modify | 0.0033953 | 0.0033953 | 0.0033953 | 0.0 | 0.05 Other | | 0.3342 | | | 5.18 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 53499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53499 -12.503009 -12.503009 16.926777 9.8882245 -5.4365432 46.328649 -12.503009 0 53500 -12.503068 -12.503068 -9.4195808 -9.453884 -14.058963 -4.7458958 -12.503068 0 53600 -12.504191 -12.504191 0.2584814 0.35234891 0.38306707 0.040028217 -12.504191 0 53700 -12.504195 -12.504195 -0.034344472 -0.10356271 0.0400883 -0.039559005 -12.504195 0 53800 -12.504196 -12.504196 0.067059666 0.20727764 -0.015322514 0.0092238702 -12.504196 0 53900 -12.5042 -12.5042 0.13349206 -0.0585008 0.048839932 0.41013705 -12.5042 0 54000 -12.504201 -12.504201 -0.0080271049 -0.0076417372 -0.0074462855 -0.0089932922 -12.504201 0 54100 -12.504201 -12.504201 0.00018663256 0.0017575473 0.0027559999 -0.0039536495 -12.504201 0 54200 -12.504201 -12.504201 0.0065370342 0.0080848335 0.0022493001 0.0092769691 -12.504201 0 54300 -12.504201 -12.504201 -0.00016197763 -0.00057955896 -0.00040907191 0.00050269798 -12.504201 0 54400 -12.504201 -12.504201 -1.5901134e-05 -2.6878948e-05 3.461344e-06 -2.4285797e-05 -12.504201 0 54488 -12.504201 -12.504201 -2.4835896e-07 1.471587e-06 -2.3794807e-06 1.6281682e-07 -12.504201 0 Loop time of 4.78591 on 1 procs for 989 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 = -12.5030092899 -12.5042006098 -12.5042006098 Force two-norm initial, final = 0.159247 1.05471e-08 Force max component initial, final = 0.151635 7.7929e-09 Final line search alpha, max atom move = 1 7.7929e-09 Iterations, force evaluations = 989 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5258 | 4.5258 | 4.5258 | 0.0 | 94.56 Neigh | 0.027307 | 0.027307 | 0.027307 | 0.0 | 0.57 Comm | 0.042711 | 0.042711 | 0.042711 | 0.0 | 0.89 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Modify | 0.0023706 | 0.0023706 | 0.0023706 | 0.0 | 0.05 Other | | 0.1874 | | | 3.92 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 54488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54488 -12.492007 -12.492007 19.222613 6.4682436 -2.7196949 53.91929 -12.492007 0 54500 -12.493253 -12.493253 -2.2688439 -2.7763623 -2.451907 -1.5782625 -12.493253 0 54600 -12.493537 -12.493537 0.39305294 0.15402864 0.38623934 0.63889085 -12.493537 0 54700 -12.493543 -12.493543 -0.27978598 -0.56884473 -0.33520003 0.064686834 -12.493543 0 54800 -12.493545 -12.493545 0.036807722 -0.11783538 0.27419167 -0.04593312 -12.493545 0 54900 -12.493548 -12.493548 -0.00022287404 -0.0013354386 -8.0508626e-05 0.00074732507 -12.493548 0 55000 -12.493548 -12.493548 0.0039960442 -0.014212831 -0.0099592397 0.036160204 -12.493548 0 55100 -12.493548 -12.493548 -0.0055170502 -0.014696978 -0.0018441416 -1.0030658e-05 -12.493548 0 55200 -12.493548 -12.493548 -0.00027448422 0.013477154 -0.01388936 -0.00041124626 -12.493548 0 55300 -12.493548 -12.493548 0.0009997538 -0.00027953404 -0.00038800939 0.0036668048 -12.493548 0 55400 -12.493548 -12.493548 7.3610113e-05 0.00011640461 9.9860517e-05 4.5652139e-06 -12.493548 0 55408 -12.493548 -12.493548 -1.5434029e-05 -5.7222138e-05 -4.8944326e-05 5.9864377e-05 -12.493548 0 Loop time of 3.31412 on 1 procs for 920 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 = -12.4920074673 -12.4935482574 -12.4935482574 Force two-norm initial, final = 0.181733 3.72909e-07 Force max component initial, final = 0.176571 1.9602e-07 Final line search alpha, max atom move = 1 1.9602e-07 Iterations, force evaluations = 920 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9998 | 2.9998 | 2.9998 | 0.0 | 90.52 Neigh | 0.034274 | 0.034274 | 0.034274 | 0.0 | 1.03 Comm | 0.05854 | 0.05854 | 0.05854 | 0.0 | 1.77 Output | 0.015853 | 0.015853 | 0.015853 | 0.0 | 0.48 Modify | 0.0024226 | 0.0024226 | 0.0024226 | 0.0 | 0.07 Other | | 0.2032 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 55408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55408 -12.481261 -12.481261 18.922668 3.1571938 -1.6772373 55.288047 -12.481261 0 55500 -12.482863 -12.482863 -0.34925975 -0.38873659 -0.2124775 -0.44656515 -12.482863 0 55600 -12.482877 -12.482877 -0.035484221 0.10574736 -0.10636411 -0.10583591 -12.482877 0 55700 -12.482877 -12.482877 0.0084783723 0.045263052 0.006149535 -0.025977471 -12.482877 0 55800 -12.482877 -12.482877 0.0487001 0.0094421401 0.094951023 0.041707137 -12.482877 0 55900 -12.482877 -12.482877 -0.0047142869 0.01770239 -0.017281373 -0.014563877 -12.482877 0 56000 -12.482877 -12.482877 -0.013102148 -0.028272082 -0.0033029697 -0.0077313931 -12.482877 0 56100 -12.482877 -12.482877 0.0019918487 0.0097364262 -0.0067276761 0.0029667961 -12.482877 0 56200 -12.482877 -12.482877 0.0027478835 0.002363665 0.0048518932 0.0010280921 -12.482877 0 56265 -12.482877 -12.482877 2.9372228e-05 5.1241887e-05 6.2113781e-05 -2.5238986e-05 -12.482877 0 Loop time of 3.51019 on 1 procs for 857 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 = -12.48126134 -12.4828774463 -12.4828774463 Force two-norm initial, final = 0.185297 2.82204e-07 Force max component initial, final = 0.181164 2.03653e-07 Final line search alpha, max atom move = 1 2.03653e-07 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1706 | 3.1706 | 3.1706 | 0.0 | 90.32 Neigh | 0.065876 | 0.065876 | 0.065876 | 0.0 | 1.88 Comm | 0.12379 | 0.12379 | 0.12379 | 0.0 | 3.53 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.04 Other | | 0.1482 | | | 4.22 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 52 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 : 56265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56265 -12.471428 -12.471428 16.588744 -0.78655384 -1.8327785 52.385565 -12.471428 0 56300 -12.472781 -12.472781 0.76871186 1.603696 -0.14514345 0.847583 -12.472781 0 56400 -12.472861 -12.472861 -0.55431908 -0.35672045 -0.86441427 -0.44182252 -12.472861 0 56500 -12.472864 -12.472864 -0.040141813 0.041599317 0.038959883 -0.20098464 -12.472864 0 56600 -12.472865 -12.472865 -0.20875497 -0.25577514 -0.11580674 -0.25468304 -12.472865 0 56700 -12.472866 -12.472866 0.039860738 0.048545065 -0.030769426 0.10180658 -12.472866 0 56800 -12.472866 -12.472866 0.0026948979 0.010794896 0.0054437598 -0.0081539622 -12.472866 0 56900 -12.472866 -12.472866 -0.0022967745 -0.0031647859 -0.0022898726 -0.0014356649 -12.472866 0 56986 -12.472866 -12.472866 2.835604e-06 -3.329214e-06 -7.1201445e-06 1.8956171e-05 -12.472866 0 Loop time of 2.19864 on 1 procs for 721 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4714282694 -12.4728661019 -12.4728661019 Force two-norm initial, final = 0.175424 1.68882e-07 Force max component initial, final = 0.171765 6.21498e-08 Final line search alpha, max atom move = 0.5 3.10749e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0102 | 2.0102 | 2.0102 | 0.0 | 91.43 Neigh | 0.062858 | 0.062858 | 0.062858 | 0.0 | 2.86 Comm | 0.023332 | 0.023332 | 0.023332 | 0.0 | 1.06 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.1007 | | | 4.58 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 56986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56986 -12.462702 -12.462702 15.957532 -0.11028667 -0.94482319 48.927707 -12.462702 0 57000 -12.463709 -12.463709 1.3454979 0.84265532 0.76305814 2.4307803 -12.463709 0 57100 -12.463944 -12.463944 0.076768137 0.052252982 0.092381861 0.085669568 -12.463944 0 57200 -12.463946 -12.463946 -0.0089001518 -0.021305817 -0.015931956 0.010537317 -12.463946 0 57300 -12.463946 -12.463946 -0.0043709394 -0.024954327 -0.031277243 0.043118753 -12.463946 0 57400 -12.463946 -12.463946 -0.0037727024 0.013568596 -0.021162344 -0.0037243589 -12.463946 0 57500 -12.463946 -12.463946 0.0014720874 0.012755693 -0.012228645 0.0038892144 -12.463946 0 57600 -12.463946 -12.463946 0.005647335 0.00095006651 0.013629607 0.0023623319 -12.463946 0 57700 -12.463946 -12.463946 0.006949273 0.019741475 -0.0033001637 0.0044065076 -12.463946 0 57748 -12.463946 -12.463946 0.00027986601 6.0460123e-05 0.00076566334 1.3474556e-05 -12.463946 0 Loop time of 1.7772 on 1 procs for 762 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 = -12.462702223 -12.4639463064 -12.4639463064 Force two-norm initial, final = 0.163757 3.13701e-06 Force max component initial, final = 0.160522 2.51337e-06 Final line search alpha, max atom move = 1 2.51337e-06 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6737 | 1.6737 | 1.6737 | 0.0 | 94.18 Neigh | 0.0092523 | 0.0092523 | 0.0092523 | 0.0 | 0.52 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 1.43 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.07 Other | | 0.06727 | | | 3.79 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 57748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57748 -12.455163 -12.455163 13.646612 -1.902134 -0.64648835 43.488459 -12.455163 0 57800 -12.456118 -12.456118 -0.33925061 -0.52725131 -0.27627074 -0.21422977 -12.456118 0 57900 -12.45614 -12.45614 -0.21904336 -0.54017712 -0.42076676 0.30381379 -12.45614 0 58000 -12.456142 -12.456142 0.073197701 0.016403909 -0.0053008685 0.20849006 -12.456142 0 58100 -12.456143 -12.456143 -0.17584469 -0.058993839 -0.28945241 -0.17908781 -12.456143 0 58200 -12.456144 -12.456144 0.011726418 0.027849509 0.0090436706 -0.0017139258 -12.456144 0 58300 -12.456144 -12.456144 0.00012661179 -0.0008691043 0.00012057879 0.0011283609 -12.456144 0 58400 -12.456144 -12.456144 -1.4730324e-05 -4.7318673e-05 -7.8770458e-05 8.1898158e-05 -12.456144 0 58500 -12.456144 -12.456144 -3.483793e-05 -5.2364917e-05 -1.9326066e-05 -3.2822808e-05 -12.456144 0 58600 -12.456144 -12.456144 -5.851829e-07 -2.0748173e-06 6.2181217e-07 -3.0254352e-07 -12.456144 0 58700 -12.456144 -12.456144 -5.8655724e-09 -1.0828757e-08 -8.551702e-10 -5.9127904e-09 -12.456144 0 58800 -12.456144 -12.456144 -1.5526326e-10 -4.3892905e-10 -4.2736001e-12 -2.2587134e-11 -12.456144 0 58809 -12.456144 -12.456144 -1.1176088e-11 -1.2153729e-11 2.8295989e-11 -4.9670525e-11 -12.456144 0 Loop time of 3.21375 on 1 procs for 1061 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 = -12.4551625441 -12.4561436992 -12.4561436992 Force two-norm initial, final = 0.145688 5.20896e-13 Force max component initial, final = 0.142764 1.63053e-13 Final line search alpha, max atom move = 1 1.63053e-13 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9157 | 2.9157 | 2.9157 | 0.0 | 90.73 Neigh | 0.023267 | 0.023267 | 0.023267 | 0.0 | 0.72 Comm | 0.072485 | 0.072485 | 0.072485 | 0.0 | 2.26 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.05 Other | | 0.2002 | | | 6.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 58809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58809 -12.448701 -12.448701 12.319347 -1.7174579 -0.11327523 38.788773 -12.448701 0 58900 -12.449448 -12.449448 -0.018382441 -0.70809335 0.19862145 0.45432458 -12.449448 0 59000 -12.449462 -12.449462 0.1976449 0.18149995 0.054048777 0.35738596 -12.449462 0 59100 -12.449464 -12.449464 0.22408845 0.10505993 0.4132385 0.1539669 -12.449464 0 59200 -12.449467 -12.449467 -0.010992603 -0.024613647 0.04948086 -0.057845023 -12.449467 0 59300 -12.449467 -12.449467 -0.011234485 -0.042462478 -0.0038439304 0.012602952 -12.449467 0 59400 -12.449467 -12.449467 0.0080258513 0.0047657961 0.0099365865 0.0093751712 -12.449467 0 59500 -12.449467 -12.449467 0.00078616038 0.010117564 -0.0021334708 -0.0056256116 -12.449467 0 59600 -12.449467 -12.449467 9.8531461e-05 0.00061053186 0.00035728078 -0.00067221825 -12.449467 0 59700 -12.449467 -12.449467 -2.9518786e-06 -2.7217113e-06 -3.8261866e-06 -2.307738e-06 -12.449467 0 59799 -12.449467 -12.449467 -1.3383419e-07 -1.038707e-07 -1.5506259e-07 -1.4256927e-07 -12.449467 0 Loop time of 3.77098 on 1 procs for 990 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4487006938 -12.4494674383 -12.4494674383 Force two-norm initial, final = 0.129856 7.9976e-10 Force max component initial, final = 0.127403 5.09529e-10 Final line search alpha, max atom move = 1 5.09529e-10 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4735 | 3.4735 | 3.4735 | 0.0 | 92.11 Neigh | 0.030517 | 0.030517 | 0.030517 | 0.0 | 0.81 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 2.66 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.05 Other | | 0.1644 | | | 4.36 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 59799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59799 -12.443326 -12.443326 10.308717 -1.8978962 -0.013229526 32.837275 -12.443326 0 59800 -12.443355 -12.443355 -6.2558812 -7.8768627 -7.181183 -3.7095979 -12.443355 0 59900 -12.443873 -12.443873 -0.28916841 -0.20753332 -0.24056124 -0.41941066 -12.443873 0 60000 -12.443876 -12.443876 -0.19897836 -0.39188926 -0.091192008 -0.11385382 -12.443876 0 60100 -12.443878 -12.443878 -0.088162254 -0.023727164 -0.089433161 -0.15132644 -12.443878 0 60200 -12.443881 -12.443881 -0.0067259673 -0.020081876 0.0056416239 -0.0057376501 -12.443881 0 60300 -12.443881 -12.443881 -0.018532581 -0.0786463 -0.02279148 0.045840037 -12.443881 0 60400 -12.443881 -12.443881 -0.0064029496 0.0052791237 -0.019809819 -0.0046781538 -12.443881 0 60500 -12.443881 -12.443881 -0.011451438 0.007385108 -0.023207654 -0.018531767 -12.443881 0 60600 -12.443881 -12.443881 0.002057034 0.001503269 0.0040902107 0.00057762235 -12.443881 0 60700 -12.443881 -12.443881 -0.00060849755 -0.0027378744 -7.9402884e-05 0.00099178461 -12.443881 0 60753 -12.443881 -12.443881 -0.00024027476 -0.00080769105 -0.00023752316 0.00032438994 -12.443881 0 Loop time of 3.00012 on 1 procs for 954 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4433262821 -12.4438808425 -12.4438808425 Force two-norm initial, final = 0.110011 3.06061e-06 Force max component initial, final = 0.107908 2.65543e-06 Final line search alpha, max atom move = 1 2.65543e-06 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.845 | 2.845 | 2.845 | 0.0 | 94.83 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 0.35 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 0.99 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Modify | 0.0016811 | 0.0016811 | 0.0016811 | 0.0 | 0.06 Other | | 0.1128 | | | 3.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 60753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60753 -12.43895 -12.43895 8.3853644 -1.8419034 0.030880464 26.967116 -12.43895 0 60800 -12.439313 -12.439313 -0.92345707 -1.3336704 -1.848721 0.4120201 -12.439313 0 60900 -12.439328 -12.439328 0.13849178 0.13347352 0.2269608 0.055041022 -12.439328 0 61000 -12.439328 -12.439328 0.004121507 -0.033011864 0.057777371 -0.012400986 -12.439328 0 61100 -12.439329 -12.439329 -0.001589088 -0.0026906848 -0.001650381 -0.00042619809 -12.439329 0 61200 -12.439329 -12.439329 0.0025069308 0.0037897117 0.0031050532 0.00062602743 -12.439329 0 61300 -12.439329 -12.439329 1.6488773e-05 -6.6908788e-05 -2.8531329e-05 0.00014490644 -12.439329 0 61315 -12.439329 -12.439329 1.8142029e-05 1.3963749e-05 8.5828486e-06 3.1879489e-05 -12.439329 0 Loop time of 1.36557 on 1 procs for 562 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 = -12.4389500271 -12.4393285094 -12.4393285094 Force two-norm initial, final = 0.0904081 1.44405e-07 Force max component initial, final = 0.0886552 1.04805e-07 Final line search alpha, max atom move = 1 1.04805e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2822 | 1.2822 | 1.2822 | 0.0 | 93.89 Neigh | 0.0090401 | 0.0090401 | 0.0090401 | 0.0 | 0.66 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 1.40 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.08 Other | | 0.05387 | | | 3.95 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 61315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61315 -12.435511 -12.435511 6.5685847 -1.6206069 0.043119557 21.283241 -12.435511 0 61400 -12.435749 -12.435749 -0.65571187 -0.68498769 -0.90461284 -0.37753509 -12.435749 0 61500 -12.43575 -12.43575 -0.00096614465 -0.00072808183 -0.0026278445 0.00045749233 -12.43575 0 61600 -12.43575 -12.43575 0.00026241212 -6.9458718e-05 0.00040497959 0.0004517155 -12.43575 0 61641 -12.43575 -12.43575 2.2587664e-06 5.9786067e-06 1.0272129e-05 -9.4744367e-06 -12.43575 0 Loop time of 1.33312 on 1 procs for 326 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 = -12.4355108861 -12.4357499077 -12.4357499077 Force two-norm initial, final = 0.0713964 1.36322e-07 Force max component initial, final = 0.0699944 3.37908e-08 Final line search alpha, max atom move = 1 3.37908e-08 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 96.14 Neigh | 0.0091083 | 0.0091083 | 0.0091083 | 0.0 | 0.68 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 0.87 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.05 Other | | 0.03007 | | | 2.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61641 -12.432956 -12.432956 4.8558988 -1.2922801 0.036782759 15.823194 -12.432956 0 61700 -12.433087 -12.433087 -0.18608857 -0.12786834 -0.23673564 -0.19366173 -12.433087 0 61800 -12.43309 -12.43309 -0.0045686871 -0.022337709 -0.020834638 0.029466286 -12.43309 0 61900 -12.43309 -12.43309 0.011235554 0.0071377259 0.012881417 0.01368752 -12.43309 0 62000 -12.43309 -12.43309 -0.00096232085 -0.0033012908 0.00086559159 -0.00045126331 -12.43309 0 62100 -12.43309 -12.43309 -0.00041666958 -0.00012403391 -0.00045421534 -0.00067175947 -12.43309 0 62125 -12.43309 -12.43309 3.2871577e-05 0.00011759467 -0.00020844711 0.00018946717 -12.43309 0 Loop time of 1.9898 on 1 procs for 484 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 = -12.4329557709 -12.4330899089 -12.4330899089 Force two-norm initial, final = 0.0531057 1.00701e-06 Force max component initial, final = 0.0520529 6.85855e-07 Final line search alpha, max atom move = 1 6.85855e-07 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8587 | 1.8587 | 1.8587 | 0.0 | 93.41 Neigh | 0.02665 | 0.02665 | 0.02665 | 0.0 | 1.34 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 0.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.04 Other | | 0.08773 | | | 4.41 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 62125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62125 -12.431243 -12.431243 3.2358512 -0.89794261 0.020203596 10.585293 -12.431243 0 62200 -12.431302 -12.431302 0.057408773 0.064822352 0.071011568 0.036392398 -12.431302 0 62300 -12.431304 -12.431304 -0.13417328 -0.090547327 -0.08503063 -0.22694189 -12.431304 0 62400 -12.431304 -12.431304 0.02342698 0.021500418 0.03256357 0.016216952 -12.431304 0 62500 -12.431304 -12.431304 -7.6196659e-05 0.0046723083 0.0046023969 -0.0095032952 -12.431304 0 62600 -12.431304 -12.431304 -0.013463359 -0.015325646 -0.014918451 -0.010145978 -12.431304 0 62700 -12.431304 -12.431304 0.00050554163 2.3286093e-05 2.2867523e-05 0.0014704713 -12.431304 0 62781 -12.431304 -12.431304 0.0004623518 0.00055868958 0.00055750501 0.00027086079 -12.431304 0 Loop time of 2.73262 on 1 procs for 656 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 = -12.4312430648 -12.4313040747 -12.4313040747 Force two-norm initial, final = 0.035537 2.79305e-06 Force max component initial, final = 0.0348296 1.83859e-06 Final line search alpha, max atom move = 1 1.83859e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5452 | 2.5452 | 2.5452 | 0.0 | 93.14 Neigh | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.08 Comm | 0.062014 | 0.062014 | 0.062014 | 0.0 | 2.27 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.1218 | | | 4.46 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 62781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62781 -12.430344 -12.430344 1.6926729 -0.46941826 -0.00051598502 5.547953 -12.430344 0 62800 -12.430359 -12.430359 -0.91147126 0.20135091 -1.4395535 -1.4962112 -12.430359 0 62900 -12.430361 -12.430361 -0.00060038705 0.0029374075 -0.0071383395 0.0023997708 -12.430361 0 63000 -12.430361 -12.430361 -0.0025107453 0.0024652701 -0.011359538 0.0013620316 -12.430361 0 63100 -12.430361 -12.430361 -7.9720816e-05 0.00037024622 -0.00027747164 -0.00033193702 -12.430361 0 63200 -12.430361 -12.430361 0.00023423793 0.0012389092 0.0011211123 -0.0016573077 -12.430361 0 63300 -12.430361 -12.430361 0.00011107411 0.00014412789 9.296318e-06 0.00017979812 -12.430361 0 63400 -12.430361 -12.430361 -2.3695959e-07 -4.4948875e-07 -7.2378773e-07 4.6239771e-07 -12.430361 0 63438 -12.430361 -12.430361 1.3146971e-08 1.5699162e-07 3.3450508e-08 -1.5100121e-07 -12.430361 0 Loop time of 2.74052 on 1 procs for 657 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 = -12.4303441137 -12.430361155 -12.430361155 Force two-norm initial, final = 0.0186259 8.6828e-10 Force max component initial, final = 0.0182576 5.16682e-10 Final line search alpha, max atom move = 1 5.16682e-10 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5737 | 2.5737 | 2.5737 | 0.0 | 93.91 Neigh | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.09 Comm | 0.034782 | 0.034782 | 0.034782 | 0.0 | 1.27 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.05 Other | | 0.1279 | | | 4.67 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 63438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63438 -12.430244 -12.430244 0.20751212 -0.033384314 -0.024727995 0.68064868 -12.430244 0 63500 -12.430244 -12.430244 0.057628915 0.063895422 0.087163283 0.021828039 -12.430244 0 63600 -12.430244 -12.430244 -0.00020723879 0.0011145933 -0.0012767088 -0.0004596009 -12.430244 0 63700 -12.430244 -12.430244 -4.707396e-06 0.00049155613 -0.0008110924 0.00030541408 -12.430244 0 63730 -12.430244 -12.430244 2.1304229e-05 0.00014695403 -0.00026627642 0.00018323508 -12.430244 0 Loop time of 1.16422 on 1 procs for 292 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 = -12.4302439121 -12.4302441733 -12.4302441733 Force two-norm initial, final = 0.0022814 1.42986e-06 Force max component initial, final = 0.0022401 8.76359e-07 Final line search alpha, max atom move = 1 8.76359e-07 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0762 | 1.0762 | 1.0762 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 1.80 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.04 Other | | 0.06642 | | | 5.71 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 63730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63730 -12.430941 -12.430941 -1.2358435 0.39060771 -0.048817841 -4.0493203 -12.430941 0 63800 -12.430951 -12.430951 -0.049160529 -0.042092218 -0.046105845 -0.059283524 -12.430951 0 63900 -12.430951 -12.430951 0.0049781385 0.0061803169 0.0013093296 0.0074447692 -12.430951 0 64000 -12.430951 -12.430951 0.00038278772 0.0031842252 0.00070127024 -0.0027371323 -12.430951 0 64100 -12.430951 -12.430951 0.00040023037 0.0015869778 -0.0001860776 -0.00020020911 -12.430951 0 64200 -12.430951 -12.430951 0.00049982632 0.0004297695 -0.00024218105 0.0013118905 -12.430951 0 64209 -12.430951 -12.430951 -0.00021502758 -0.00048764923 -0.00022456552 6.7132e-05 -12.430951 0 Loop time of 1.99375 on 1 procs for 479 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 = -12.4309414039 -12.4309508237 -12.4309508237 Force two-norm initial, final = 0.01361 2.1721e-06 Force max component initial, final = 0.013327 1.60483e-06 Final line search alpha, max atom move = 1 1.60483e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8574 | 1.8574 | 1.8574 | 0.0 | 93.16 Neigh | 0.013686 | 0.013686 | 0.013686 | 0.0 | 0.69 Comm | 0.040899 | 0.040899 | 0.040899 | 0.0 | 2.05 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.05 Other | | 0.08063 | | | 4.04 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 64209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64209 -12.432449 -12.432449 -2.6548126 0.7816891 -0.070989967 -8.6751369 -12.432449 0 64300 -12.432493 -12.432493 0.015258073 0.035739968 -0.0070109245 0.017045175 -12.432493 0 64400 -12.432494 -12.432494 -0.00022861963 0.0015069927 -0.00093017771 -0.0012626738 -12.432494 0 64500 -12.432494 -12.432494 -0.0011619873 -0.0070398463 -0.00028698022 0.0038408645 -12.432494 0 64600 -12.432494 -12.432494 -0.0001975114 -0.0018456632 0.00080900911 0.00044411992 -12.432494 0 64700 -12.432494 -12.432494 -0.0002425336 -0.00050058861 0.00023020147 -0.00045721365 -12.432494 0 64800 -12.432494 -12.432494 2.4010699e-05 2.0617805e-05 2.4173045e-05 2.7241247e-05 -12.432494 0 64900 -12.432494 -12.432494 -1.8172402e-06 -3.7623376e-07 -4.0411203e-06 -1.0343666e-06 -12.432494 0 64925 -12.432494 -12.432494 -5.3751585e-10 3.9898276e-09 3.8869537e-10 -5.9910705e-09 -12.432494 0 Loop time of 2.49101 on 1 procs for 716 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4324494185 -12.4324935043 -12.4324935043 Force two-norm initial, final = 0.0291395 4.03446e-10 Force max component initial, final = 0.0285496 9.83006e-11 Final line search alpha, max atom move = 0.5 4.91503e-11 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2282 | 2.2282 | 2.2282 | 0.0 | 89.45 Neigh | 0.0036633 | 0.0036633 | 0.0036633 | 0.0 | 0.15 Comm | 0.036398 | 0.036398 | 0.036398 | 0.0 | 1.46 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.06 Other | | 0.221 | | | 8.87 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 64925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64925 -12.434795 -12.434795 -4.0639655 1.1223872 -0.089150053 -13.225134 -12.434795 0 65000 -12.434896 -12.434896 0.31048532 0.39066334 0.11508291 0.4257097 -12.434896 0 65100 -12.434898 -12.434898 0.020948385 0.14910618 -0.18081278 0.094551758 -12.434898 0 65200 -12.434898 -12.434898 -0.066701272 0.0346442 -0.17663595 -0.058112068 -12.434898 0 65300 -12.434899 -12.434899 0.011877438 0.075290037 -0.031324933 -0.008332791 -12.434899 0 65400 -12.434899 -12.434899 0.0001299524 -0.0012407126 0.00044983176 0.0011807381 -12.434899 0 65500 -12.434899 -12.434899 -0.0001724811 -8.7253659e-05 -0.0001998214 -0.00023036824 -12.434899 0 65600 -12.434899 -12.434899 -9.1965774e-06 -2.0766745e-06 -7.737493e-06 -1.7775565e-05 -12.434899 0 65700 -12.434899 -12.434899 -1.510314e-06 -2.3113556e-06 -5.0686858e-06 2.8490993e-06 -12.434899 0 65800 -12.434899 -12.434899 3.4428732e-06 3.9060018e-06 2.4361722e-06 3.9864456e-06 -12.434899 0 65826 -12.434899 -12.434899 1.021253e-05 7.6379594e-06 1.6649994e-05 6.3496365e-06 -12.434899 0 Loop time of 3.64105 on 1 procs for 901 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 = -12.4347945372 -12.434899024 -12.434899024 Force two-norm initial, final = 0.0444016 6.40212e-08 Force max component initial, final = 0.0435179 5.47777e-08 Final line search alpha, max atom move = 1 5.47777e-08 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4735 | 3.4735 | 3.4735 | 0.0 | 95.40 Neigh | 0.004298 | 0.004298 | 0.004298 | 0.0 | 0.12 Comm | 0.02786 | 0.02786 | 0.02786 | 0.0 | 0.77 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.04 Other | | 0.1336 | | | 3.67 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 65826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65826 -12.438016 -12.438016 -5.4768125 1.3897702 -0.10028077 -17.719927 -12.438016 0 65900 -12.438206 -12.438206 0.46754117 0.54637407 -0.20748762 1.0637371 -12.438206 0 66000 -12.438207 -12.438207 -0.031360601 -0.052528738 -0.14773358 0.10618051 -12.438207 0 66100 -12.438208 -12.438208 -0.053638517 -0.029848894 -0.087215551 -0.043851105 -12.438208 0 66200 -12.438208 -12.438208 0.0025041472 0.0027937174 0.0059006399 -0.0011819158 -12.438208 0 66300 -12.438208 -12.438208 -0.00029118295 -0.0024189876 0.0035771048 -0.0020316661 -12.438208 0 66366 -12.438208 -12.438208 -0.0010728568 -0.0015551215 -0.00054975532 -0.0011136934 -12.438208 0 Loop time of 2.21427 on 1 procs for 540 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 = -12.438016263 -12.4382077459 -12.4382077459 Force two-norm initial, final = 0.0594593 6.55808e-06 Force max component initial, final = 0.0582965 5.11468e-06 Final line search alpha, max atom move = 1 5.11468e-06 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0711 | 2.0711 | 2.0711 | 0.0 | 93.53 Neigh | 0.0077188 | 0.0077188 | 0.0077188 | 0.0 | 0.35 Comm | 0.017246 | 0.017246 | 0.017246 | 0.0 | 0.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.04 Other | | 0.1171 | | | 5.29 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66366 -12.442165 -12.442165 -6.9033534 1.5575109 -0.099156845 -22.168414 -12.442165 0 66400 -12.442452 -12.442452 0.81233293 0.12244783 1.4870197 0.82753128 -12.442452 0 66500 -12.44247 -12.44247 0.20968722 0.10944364 0.1145418 0.40507622 -12.44247 0 66600 -12.442471 -12.442471 0.062842808 -0.050229331 0.058324223 0.18043353 -12.442471 0 66700 -12.442471 -12.442471 -0.10715867 -0.20237419 -0.0031471919 -0.11595462 -12.442471 0 66800 -12.442472 -12.442472 0.0026910139 -0.00010533588 0.0026376422 0.0055407354 -12.442472 0 66900 -12.442472 -12.442472 0.0042722895 0.0044677429 0.0054799981 0.0028691274 -12.442472 0 67000 -12.442472 -12.442472 0.0018841612 0.00099549586 0.00016862443 0.0044883632 -12.442472 0 67100 -12.442472 -12.442472 1.6532796e-05 0.00048363283 -0.00026043383 -0.0001736006 -12.442472 0 67200 -12.442472 -12.442472 -4.7704497e-05 -7.8261997e-05 -9.7186495e-05 3.2335e-05 -12.442472 0 67300 -12.442472 -12.442472 1.4980669e-06 2.677848e-06 1.5916515e-07 1.6571875e-06 -12.442472 0 67398 -12.442472 -12.442472 -1.5947327e-08 1.7501101e-08 -1.0155227e-07 3.6209185e-08 -12.442472 0 Loop time of 4.27166 on 1 procs for 1032 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 = -12.4421654124 -12.4424715744 -12.4424715744 Force two-norm initial, final = 0.0743384 3.59856e-10 Force max component initial, final = 0.0729119 3.33905e-10 Final line search alpha, max atom move = 1 3.33905e-10 Iterations, force evaluations = 1032 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0133 | 4.0133 | 4.0133 | 0.0 | 93.95 Neigh | 0.017726 | 0.017726 | 0.017726 | 0.0 | 0.41 Comm | 0.065875 | 0.065875 | 0.065875 | 0.0 | 1.54 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.05 Other | | 0.1723 | | | 4.03 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 67398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67398 -12.447312 -12.447312 -7.6734424 2.5051277 0.013365571 -25.538821 -12.447312 0 67400 -12.447333 -12.447333 -2.5094473 -3.2330524 -3.2871486 -1.0081409 -12.447333 0 67500 -12.447746 -12.447746 -0.10043398 -0.19294119 0.089089684 -0.19745043 -12.447746 0 67600 -12.447749 -12.447749 -0.075328969 -0.1746901 -0.13362433 0.082327521 -12.447749 0 67700 -12.447749 -12.447749 -0.10696032 -0.1527959 -0.068140475 -0.09994458 -12.447749 0 67800 -12.44775 -12.44775 -0.0023963745 -0.065821919 0.019313826 0.03931897 -12.44775 0 67900 -12.44775 -12.44775 0.006271794 0.012259588 0.01163847 -0.0050826764 -12.44775 0 68000 -12.44775 -12.44775 0.00040198947 2.6116267e-05 7.3378371e-05 0.0011064738 -12.44775 0 68100 -12.44775 -12.44775 1.6015253e-05 1.6006789e-05 1.6349182e-05 1.5689789e-05 -12.44775 0 68104 -12.44775 -12.44775 -1.6720117e-08 -7.4982832e-06 7.1405323e-06 3.0759058e-07 -12.44775 0 Loop time of 1.9197 on 1 procs for 706 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4473123701 -12.4477496275 -12.4477496275 Force two-norm initial, final = 0.0859128 8.24462e-08 Force max component initial, final = 0.0839688 2.46424e-08 Final line search alpha, max atom move = 0.5 1.23212e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7707 | 1.7707 | 1.7707 | 0.0 | 92.24 Neigh | 0.025025 | 0.025025 | 0.025025 | 0.0 | 1.30 Comm | 0.035914 | 0.035914 | 0.035914 | 0.0 | 1.87 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.024468 | 0.024468 | 0.024468 | 0.0 | 1.27 Other | | 0.06328 | | | 3.30 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68104 -12.453572 -12.453572 -8.4923969 3.2826241 0.14264055 -28.902455 -12.453572 0 68200 -12.454135 -12.454135 0.30805776 0.67762233 -0.11017168 0.35672263 -12.454135 0 68300 -12.454146 -12.454146 0.030975615 0.57741583 -0.063647574 -0.42084142 -12.454146 0 68400 -12.454149 -12.454149 0.020016599 -0.28873608 0.46019951 -0.11141364 -12.454149 0 68500 -12.454152 -12.454152 -0.06119925 0.070053817 -0.056848374 -0.19680319 -12.454152 0 68600 -12.454152 -12.454152 0.047401966 0.031785272 0.073093065 0.037327561 -12.454152 0 68700 -12.454152 -12.454152 0.00053326327 -0.006227148 0.005509828 0.0023171098 -12.454152 0 68783 -12.454152 -12.454152 0.00027926293 -0.00013864247 0.00081173902 0.00016469223 -12.454152 0 Loop time of 2.38859 on 1 procs for 679 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4535721869 -12.4541523684 -12.4541523684 Force two-norm initial, final = 0.0974458 2.83324e-06 Force max component initial, final = 0.0949894 2.66685e-06 Final line search alpha, max atom move = 1 2.66685e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2167 | 2.2167 | 2.2167 | 0.0 | 92.80 Neigh | 0.0087254 | 0.0087254 | 0.0087254 | 0.0 | 0.37 Comm | 0.048769 | 0.048769 | 0.048769 | 0.0 | 2.04 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.05 Other | | 0.113 | | | 4.73 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 68783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68783 -12.460882 -12.460882 -11.229698 1.0446481 0.09691352 -34.830655 -12.460882 0 68800 -12.461568 -12.461568 -0.84055304 0.24785901 -1.3222357 -1.4472824 -12.461568 0 68900 -12.461691 -12.461691 -0.033394323 0.022415545 -0.1948143 0.072215782 -12.461691 0 69000 -12.461693 -12.461693 -0.010540825 -0.017367773 -0.039807692 0.02555299 -12.461693 0 69100 -12.461693 -12.461693 0.0036427998 -0.12103956 0.07590918 0.056058784 -12.461693 0 69200 -12.461693 -12.461693 -0.0011568722 -0.0010514712 -0.0013019384 -0.0011172071 -12.461693 0 69278 -12.461693 -12.461693 -0.00017242322 0.00066292293 0.00034873336 -0.001528926 -12.461693 0 Loop time of 0.998852 on 1 procs for 495 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 = -12.4608817997 -12.461692887 -12.461692887 Force two-norm initial, final = 0.116543 5.60151e-06 Force max component initial, final = 0.114424 5.02282e-06 Final line search alpha, max atom move = 1 5.02282e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92603 | 0.92603 | 0.92603 | 0.0 | 92.71 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 1.53 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 1.49 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.08 Other | | 0.0417 | | | 4.17 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 69278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69278 -12.46936 -12.46936 -13.953199 -1.5236524 0.15125501 -40.487201 -12.46936 0 69300 -12.470318 -12.470318 0.99275056 0.95419326 0.43206435 1.5919941 -12.470318 0 69400 -12.470418 -12.470418 -0.30734905 -1.0017249 0.27256463 -0.19288685 -12.470418 0 69500 -12.470424 -12.470424 0.014047786 0.22105474 -0.28250564 0.10359426 -12.470424 0 69600 -12.470426 -12.470426 -0.19532891 -0.61160087 0.14569386 -0.12007973 -12.470426 0 69700 -12.470429 -12.470429 -0.039081823 -0.075954777 0.054202939 -0.095493631 -12.470429 0 69800 -12.47043 -12.47043 0.017758195 0.013768387 0.0050611045 0.034445095 -12.47043 0 69900 -12.47043 -12.47043 0.0024180383 0.0054472677 0.0067414967 -0.0049346494 -12.47043 0 70000 -12.47043 -12.47043 0.00066325304 0.0071985966 -0.0023881914 -0.002820646 -12.47043 0 70015 -12.47043 -12.47043 -0.0001314765 -0.00085997175 0.00016373677 0.00030180548 -12.47043 0 Loop time of 2.19115 on 1 procs for 737 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 = -12.4693601239 -12.4704295183 -12.4704295183 Force two-norm initial, final = 0.135323 3.29883e-06 Force max component initial, final = 0.132936 2.82167e-06 Final line search alpha, max atom move = 1 2.82167e-06 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0343 | 2.0343 | 2.0343 | 0.0 | 92.84 Neigh | 0.018712 | 0.018712 | 0.018712 | 0.0 | 0.85 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 2.02 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.06 Other | | 0.09235 | | | 4.21 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 70015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70015 -12.479144 -12.479144 -13.93667 -1.0115393 0.92770135 -41.726172 -12.479144 0 70100 -12.480335 -12.480335 -0.20643002 -0.22948506 -0.21605408 -0.17375092 -12.480335 0 70200 -12.480355 -12.480355 -0.097043285 -0.21879107 0.0039996764 -0.076338458 -12.480355 0 70300 -12.480356 -12.480356 0.064273395 0.049100618 0.03457159 0.10914798 -12.480356 0 70400 -12.480356 -12.480356 -3.3347055e-05 -0.0036216228 0.0047317283 -0.0012101466 -12.480356 0 70500 -12.480356 -12.480356 0.00024281337 0.00037226047 0.00038564181 -2.9462175e-05 -12.480356 0 70600 -12.480356 -12.480356 -0.00010558078 -0.00016236224 -9.9881479e-05 -5.4498624e-05 -12.480356 0 70700 -12.480356 -12.480356 6.4646483e-06 5.757407e-06 1.0173579e-05 3.462959e-06 -12.480356 0 70800 -12.480356 -12.480356 7.2724304e-07 1.1323821e-06 -8.2953964e-07 1.8788866e-06 -12.480356 0 70900 -12.480356 -12.480356 -1.6705245e-07 5.3013145e-07 -9.8806343e-07 -4.322535e-08 -12.480356 0 71000 -12.480356 -12.480356 -2.5011749e-07 -2.1177731e-08 -4.8133438e-07 -2.4784036e-07 -12.480356 0 71078 -12.480356 -12.480356 9.5897935e-09 9.4460214e-09 1.0070272e-08 9.2530872e-09 -12.480356 0 Loop time of 3.65718 on 1 procs for 1063 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.479143574 -12.4803562524 -12.4803562524 Force two-norm initial, final = 0.139605 1.47797e-10 Force max component initial, final = 0.136917 3.30245e-11 Final line search alpha, max atom move = 0.5 1.65123e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4435 | 3.4435 | 3.4435 | 0.0 | 94.16 Neigh | 0.020684 | 0.020684 | 0.020684 | 0.0 | 0.57 Comm | 0.032573 | 0.032573 | 0.032573 | 0.0 | 0.89 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.48 Other | | 0.1426 | | | 3.90 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 71078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71078 -12.489754 -12.489754 -14.425764 -1.5416391 1.4629803 -43.198633 -12.489754 0 71100 -12.49089 -12.49089 -1.1791543 0.28220511 -1.0591758 -2.7604922 -12.49089 0 71200 -12.491081 -12.491081 0.45926548 -0.3069999 0.99243377 0.69236259 -12.491081 0 71300 -12.491084 -12.491084 -0.05095292 -0.027382979 0.014324181 -0.13979996 -12.491084 0 71400 -12.491084 -12.491084 -0.0092871079 0.012712844 -0.021838184 -0.018735984 -12.491084 0 71500 -12.491084 -12.491084 0.0010067238 0.002837793 0.00027463586 -9.2257564e-05 -12.491084 0 71600 -12.491084 -12.491084 0.00020934352 0.0013307572 -0.0030415329 0.0023388063 -12.491084 0 71624 -12.491084 -12.491084 4.1701997e-05 8.9958008e-05 0.00059091038 -0.00055576239 -12.491084 0 Loop time of 1.90749 on 1 procs for 546 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 = -12.4897544422 -12.4910836635 -12.4910836635 Force two-norm initial, final = 0.144628 3.07273e-06 Force max component initial, final = 0.141659 1.93661e-06 Final line search alpha, max atom move = 1 1.93661e-06 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7647 | 1.7647 | 1.7647 | 0.0 | 92.52 Neigh | 0.032868 | 0.032868 | 0.032868 | 0.0 | 1.72 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 0.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.09037 | | | 4.74 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 71624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71624 -12.500637 -12.500637 -14.822462 -4.1212263 2.3224653 -42.668626 -12.500637 0 71700 -12.501932 -12.501932 -0.30012766 -1.3150188 1.9600385 -1.5454027 -12.501932 0 71800 -12.501959 -12.501959 0.058210088 -0.042211644 0.16628155 0.05056036 -12.501959 0 71900 -12.501959 -12.501959 -0.14811977 -0.26433736 0.05838532 -0.23840727 -12.501959 0 72000 -12.50196 -12.50196 -0.004837438 0.0080668573 -0.0046098661 -0.017969305 -12.50196 0 72100 -12.50196 -12.50196 -0.00089101202 -0.001179089 0.0026739554 -0.0041679025 -12.50196 0 72200 -12.50196 -12.50196 8.4066557e-05 0.00017901805 -1.2639081e-05 8.5820706e-05 -12.50196 0 72300 -12.50196 -12.50196 -1.3638104e-06 -4.7395076e-06 1.5439857e-06 -8.9590937e-07 -12.50196 0 72334 -12.50196 -12.50196 -1.265917e-09 -4.8804953e-08 3.5447595e-08 9.5596064e-09 -12.50196 0 Loop time of 2.34364 on 1 procs for 710 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5006374224 -12.5019595968 -12.5019595968 Force two-norm initial, final = 0.143541 1.11784e-09 Force max component initial, final = 0.139833 2.31556e-10 Final line search alpha, max atom move = 0.5 1.15778e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1202 | 2.1202 | 2.1202 | 0.0 | 90.47 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 1.00 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 1.71 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.05 Other | | 0.1585 | | | 6.76 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 72334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72334 -12.510931 -12.510931 -13.760621 -6.3012228 3.83616 -38.8168 -12.510931 0 72400 -12.512018 -12.512018 -0.12436143 0.64756042 -0.20852017 -0.81212454 -12.512018 0 72500 -12.512058 -12.512058 -0.3103068 -0.031636013 -0.20980125 -0.68948314 -12.512058 0 72600 -12.512059 -12.512059 0.13503511 0.034945867 0.043338728 0.32682073 -12.512059 0 72700 -12.512059 -12.512059 -0.017038611 0.0070559858 -0.035515173 -0.022656647 -12.512059 0 72800 -12.512059 -12.512059 0.0049840004 -0.0085542866 0.017523392 0.0059828963 -12.512059 0 72900 -12.512059 -12.512059 0.0077379709 0.01688291 -0.0023702893 0.0087012922 -12.512059 0 73000 -12.512059 -12.512059 0.00099712714 0.00079715949 0.0063372263 -0.0041430044 -12.512059 0 73100 -12.512059 -12.512059 -0.0052390424 -0.0067638074 -0.0022357953 -0.0067175245 -12.512059 0 73200 -12.512059 -12.512059 0.0033484384 0.0016594317 0.0046401423 0.003745741 -12.512059 0 73222 -12.512059 -12.512059 8.2410602e-05 -0.00036774621 -0.0012924658 0.0019074438 -12.512059 0 Loop time of 2.82347 on 1 procs for 888 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 = -12.5109312353 -12.5120592324 -12.5120592324 Force two-norm initial, final = 0.132067 7.77228e-06 Force max component initial, final = 0.127133 6.24813e-06 Final line search alpha, max atom move = 1 6.24813e-06 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6472 | 2.6472 | 2.6472 | 0.0 | 93.76 Neigh | 0.02172 | 0.02172 | 0.02172 | 0.0 | 0.77 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 0.98 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.06 Other | | 0.1249 | | | 4.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 73222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73222 -12.51947 -12.51947 -11.588921 -8.8073934 5.2464959 -31.205866 -12.51947 0 73300 -12.520152 -12.520152 -0.32527503 -1.3549486 -0.37710488 0.75622844 -12.520152 0 73400 -12.520174 -12.520174 -0.41778265 -1.224048 -0.19286711 0.16356719 -12.520174 0 73500 -12.520179 -12.520179 0.0078971968 -0.058372714 0.39148828 -0.30942397 -12.520179 0 73600 -12.520182 -12.520182 -0.043538806 -0.51725802 0.033901139 0.35274046 -12.520182 0 73700 -12.520182 -12.520182 -0.026854299 -0.025966324 -0.023689919 -0.030906653 -12.520182 0 73800 -12.520182 -12.520182 0.0062305 0.00077046304 0.014705861 0.0032151758 -12.520182 0 73900 -12.520182 -12.520182 0.0026705959 0.0035317158 -0.0063223623 0.010802434 -12.520182 0 74000 -12.520182 -12.520182 -0.00044006311 0.00013283014 0.00023616334 -0.0016891828 -12.520182 0 74100 -12.520182 -12.520182 -6.9470064e-05 -0.00019601355 -3.5792729e-05 2.3396091e-05 -12.520182 0 74108 -12.520182 -12.520182 -5.5993445e-05 -8.5565988e-06 5.795574e-05 -0.00021737948 -12.520182 0 Loop time of 3.14799 on 1 procs for 886 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 = -12.519470299 -12.5201820316 -12.5201820316 Force two-norm initial, final = 0.109657 7.38503e-07 Force max component initial, final = 0.102148 7.11637e-07 Final line search alpha, max atom move = 1 7.11637e-07 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8961 | 2.8961 | 2.8961 | 0.0 | 92.00 Neigh | 0.050359 | 0.050359 | 0.050359 | 0.0 | 1.60 Comm | 0.086659 | 0.086659 | 0.086659 | 0.0 | 2.75 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.06 Other | | 0.1127 | | | 3.58 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 74108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74108 -12.524901 -12.524901 -7.1157451 -10.285079 8.2335538 -19.29571 -12.524901 0 74200 -12.525169 -12.525169 -0.15649959 -0.12212254 -0.68185748 0.33448126 -12.525169 0 74300 -12.525173 -12.525173 0.011463917 0.0090646624 0.051466902 -0.026139813 -12.525173 0 74400 -12.525173 -12.525173 -0.017014108 -0.028903896 -0.04846614 0.026327712 -12.525173 0 74500 -12.525173 -12.525173 0.0055208269 0.0049107074 0.00782207 0.0038297034 -12.525173 0 74600 -12.525173 -12.525173 -0.0010917104 0.00020740983 -0.0014550677 -0.0020274734 -12.525173 0 74602 -12.525173 -12.525173 3.8749496e-05 -0.00069540864 8.4628002e-05 0.00072702912 -12.525173 0 Loop time of 1.02406 on 1 procs for 494 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 = -12.5249013221 -12.5251730972 -12.5251730972 Force two-norm initial, final = 0.077632 4.27737e-06 Force max component initial, final = 0.0631357 2.37904e-06 Final line search alpha, max atom move = 1 2.37904e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96289 | 0.96289 | 0.96289 | 0.0 | 94.03 Neigh | 0.0051937 | 0.0051937 | 0.0051937 | 0.0 | 0.51 Comm | 0.014165 | 0.014165 | 0.014165 | 0.0 | 1.38 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.08 Other | | 0.04091 | | | 3.99 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 74602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74602 -12.526587 -12.526587 -2.4674982 -11.260009 9.6330936 -5.775579 -12.526587 0 74700 -12.526619 -12.526619 0.0060639712 0.049984807 0.042645804 -0.074438698 -12.526619 0 74800 -12.526619 -12.526619 0.025962069 0.045523966 0.061463209 -0.029100968 -12.526619 0 74900 -12.526619 -12.526619 -0.012145636 -0.0043167404 -0.022130979 -0.0099891877 -12.526619 0 75000 -12.526619 -12.526619 -0.010048277 0.014941209 -0.015983337 -0.029102702 -12.526619 0 75100 -12.526619 -12.526619 -0.00029265401 -0.0011842359 -0.00057149125 0.00087776512 -12.526619 0 75200 -12.526619 -12.526619 -0.00010337135 0.00023771601 5.3270433e-05 -0.0006011005 -12.526619 0 75300 -12.526619 -12.526619 -0.00012874357 -0.00050183171 -0.00031962615 0.00043522715 -12.526619 0 75328 -12.526619 -12.526619 -5.548685e-07 -2.1632354e-06 5.3397729e-06 -4.8411429e-06 -12.526619 0 Loop time of 2.88077 on 1 procs for 726 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5265871565 -12.5266189358 -12.5266189358 Force two-norm initial, final = 0.0521854 2.43489e-07 Force max component initial, final = 0.0368341 5.17672e-08 Final line search alpha, max atom move = 0.5 2.58836e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6931 | 2.6931 | 2.6931 | 0.0 | 93.48 Neigh | 0.002969 | 0.002969 | 0.002969 | 0.0 | 0.10 Comm | 0.039415 | 0.039415 | 0.039415 | 0.0 | 1.37 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.05 Other | | 0.1435 | | | 4.98 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 75328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75328 -12.525041 -12.525041 2.7101226 0.67197351 1.0432461 6.4151481 -12.525041 0 75400 -12.525066 -12.525066 0.037022752 0.41085959 -0.14411661 -0.15567472 -12.525066 0 75500 -12.525067 -12.525067 -0.058030226 -0.062125232 -0.33129523 0.21932978 -12.525067 0 75600 -12.525068 -12.525068 -0.012259801 -0.084991579 0.073379121 -0.025166945 -12.525068 0 75700 -12.525068 -12.525068 0.02913763 0.03118222 -0.026370757 0.082601426 -12.525068 0 75800 -12.525068 -12.525068 0.0023577141 0.0051858569 -0.00055264622 0.0024399315 -12.525068 0 75900 -12.525068 -12.525068 0.0029443793 0.00098329264 0.0078387359 1.1109277e-05 -12.525068 0 76000 -12.525068 -12.525068 0.00028010319 0.00019029107 0.00034838131 0.00030163719 -12.525068 0 76100 -12.525068 -12.525068 0.00093485401 0.0010790775 0.0010512777 0.0006742068 -12.525068 0 76200 -12.525068 -12.525068 -5.1613668e-07 -6.9775804e-07 -4.2252143e-07 -4.2813058e-07 -12.525068 0 76229 -12.525068 -12.525068 -5.4069468e-07 -5.5059362e-07 -5.7612964e-07 -4.9536079e-07 -12.525068 0 Loop time of 3.73441 on 1 procs for 901 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 = -12.5250409996 -12.5250683934 -12.5250683934 Force two-norm initial, final = 0.0218489 3.4336e-09 Force max component initial, final = 0.0209838 1.88467e-09 Final line search alpha, max atom move = 1 1.88467e-09 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5085 | 3.5085 | 3.5085 | 0.0 | 93.95 Neigh | 0.0091569 | 0.0091569 | 0.0091569 | 0.0 | 0.25 Comm | 0.066351 | 0.066351 | 0.066351 | 0.0 | 1.78 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.05 Other | | 0.1482 | | | 3.97 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 76229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76229 -12.523055 -12.523055 3.0084409 -9.5717522 10.46608 8.1309949 -12.523055 0 76300 -12.523104 -12.523104 0.1630358 0.17191913 0.10982507 0.20736318 -12.523104 0 76400 -12.523105 -12.523105 -0.20444007 -0.032323924 -0.20701034 -0.37398595 -12.523105 0 76500 -12.523105 -12.523105 0.044760618 0.065807663 -0.045537589 0.11401178 -12.523105 0 76600 -12.523106 -12.523106 0.12017542 0.16808588 0.13522253 0.057217851 -12.523106 0 76700 -12.523106 -12.523106 -0.0016761184 0.0001627019 0.0008079782 -0.0059990352 -12.523106 0 76800 -12.523106 -12.523106 -0.00077308189 -0.0014561616 -0.0010545679 0.00019148379 -12.523106 0 76900 -12.523106 -12.523106 0.00020478822 0.0001256781 8.6211494e-05 0.00040247508 -12.523106 0 76945 -12.523106 -12.523106 1.2757458e-07 7.261606e-07 -5.4569896e-07 2.022621e-07 -12.523106 0 Loop time of 1.69914 on 1 procs for 716 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5230547686 -12.5231056085 -12.5231056085 Force two-norm initial, final = 0.0537864 1.06339e-08 Force max component initial, final = 0.0342371 2.37626e-09 Final line search alpha, max atom move = 0.5 1.18813e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 93.60 Neigh | 0.0046711 | 0.0046711 | 0.0046711 | 0.0 | 0.27 Comm | 0.035229 | 0.035229 | 0.035229 | 0.0 | 2.07 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.08 Other | | 0.06732 | | | 3.96 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76945 -12.519177 -12.519177 5.9494732 -9.173711 11.098566 15.923564 -12.519177 0 77000 -12.51934 -12.51934 -0.15906845 0.018698882 -0.074578983 -0.42132526 -12.51934 0 77100 -12.519344 -12.519344 -0.033982752 -0.033706465 -0.042542068 -0.025699723 -12.519344 0 77200 -12.519344 -12.519344 -0.00089716629 0.00034115152 -0.0038603908 0.00082774039 -12.519344 0 77300 -12.519344 -12.519344 0.0028905654 0.0028509539 0.0029213628 0.0028993795 -12.519344 0 77332 -12.519344 -12.519344 -0.0010630449 -0.0018237988 -0.0018508777 0.00048554167 -12.519344 0 Loop time of 1.61692 on 1 procs for 387 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 = -12.5191767871 -12.519344003 -12.519344003 Force two-norm initial, final = 0.0711214 9.37969e-06 Force max component initial, final = 0.0520947 6.05525e-06 Final line search alpha, max atom move = 1 6.05525e-06 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 96.51 Neigh | 0.0047591 | 0.0047591 | 0.0047591 | 0.0 | 0.29 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 0.83 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.03729 | | | 2.31 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 77332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77332 -12.514597 -12.514597 7.2243884 -7.6843798 10.110825 19.24672 -12.514597 0 77400 -12.514821 -12.514821 0.11048183 0.068087403 -0.030542371 0.29390046 -12.514821 0 77500 -12.51483 -12.51483 0.086239134 0.076083559 0.044854218 0.13777963 -12.51483 0 77600 -12.51483 -12.51483 0.0045097137 0.0059241445 0.0068990963 0.00070590042 -12.51483 0 77700 -12.51483 -12.51483 0.0055389606 -3.1602143e-05 0.01439871 0.0022497735 -12.51483 0 77767 -12.51483 -12.51483 0.00051634437 0.00033596771 0.00098262081 0.00023044459 -12.51483 0 Loop time of 1.76314 on 1 procs for 435 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 = -12.5145967782 -12.514830395 -12.514830395 Force two-norm initial, final = 0.07664 3.51712e-06 Force max component initial, final = 0.0629781 3.2156e-06 Final line search alpha, max atom move = 1 3.2156e-06 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6609 | 1.6609 | 1.6609 | 0.0 | 94.20 Neigh | 0.014381 | 0.014381 | 0.014381 | 0.0 | 0.82 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 0.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.07172 | | | 4.07 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 77767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77767 -12.510152 -12.510152 7.1586389 -6.1219272 8.562359 19.035485 -12.510152 0 77800 -12.510359 -12.510359 -0.093880248 0.098334434 -0.1210058 -0.25896938 -12.510359 0 77900 -12.510376 -12.510376 0.021720283 0.011883053 0.032006761 0.021271035 -12.510376 0 78000 -12.510376 -12.510376 0.058048859 0.033939587 0.033646014 0.10656098 -12.510376 0 78100 -12.510376 -12.510376 0.028901271 0.048900761 0.0074078593 0.030395193 -12.510376 0 78200 -12.510376 -12.510376 -0.03121861 -0.022614006 -0.02983343 -0.041208395 -12.510376 0 78300 -12.510376 -12.510376 -0.003277644 -0.0013857971 0.0029229497 -0.011370085 -12.510376 0 78400 -12.510376 -12.510376 0.0016182741 0.0017535123 0.0028776813 0.00022362883 -12.510376 0 78500 -12.510376 -12.510376 -0.0002816844 -3.654642e-05 -0.00055864472 -0.00024986206 -12.510376 0 78600 -12.510376 -12.510376 -0.00073439184 -0.0011754053 -0.00014391671 -0.00088385355 -12.510376 0 78700 -12.510376 -12.510376 -9.0266157e-05 0.00015915003 -0.00031216785 -0.00011778066 -12.510376 0 78706 -12.510376 -12.510376 -9.4544251e-05 0.00012313956 -0.00047198676 6.5214439e-05 -12.510376 0 Loop time of 3.80552 on 1 procs for 939 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 = -12.5101520803 -12.510376137 -12.510376137 Force two-norm initial, final = 0.0724025 1.67622e-06 Force max component initial, final = 0.0623009 1.54498e-06 Final line search alpha, max atom move = 1 1.54498e-06 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6104 | 3.6104 | 3.6104 | 0.0 | 94.87 Neigh | 0.004005 | 0.004005 | 0.004005 | 0.0 | 0.11 Comm | 0.058276 | 0.058276 | 0.058276 | 0.0 | 1.53 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.05 Other | | 0.1307 | | | 3.43 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 78706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78706 -12.50633 -12.50633 7.231576 -4.605963 6.7569486 19.543742 -12.50633 0 78800 -12.506516 -12.506516 -0.21443325 -1.0369937 -0.16300257 0.55669652 -12.506516 0 78900 -12.506519 -12.506519 0.084943011 0.26699521 -0.099565539 0.087399361 -12.506519 0 79000 -12.50652 -12.50652 0.030122493 -0.06985886 0.0088220523 0.15140429 -12.50652 0 79100 -12.50652 -12.50652 -0.016634343 -0.024701715 -0.024387479 -0.00081383598 -12.50652 0 79200 -12.50652 -12.50652 0.0040059586 -0.0053229567 -0.0020977933 0.019438626 -12.50652 0 79300 -12.50652 -12.50652 0.00016745003 0.0001792663 0.00017239395 0.00015068983 -12.50652 0 79354 -12.50652 -12.50652 -0.00014238792 -0.00014201993 -0.00013845862 -0.0001466852 -12.50652 0 Loop time of 2.38927 on 1 procs for 648 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5063299256 -12.5065201938 -12.5065201938 Force two-norm initial, final = 0.0703148 8.73327e-07 Force max component initial, final = 0.0639789 4.80168e-07 Final line search alpha, max atom move = 1 4.80168e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1853 | 2.1853 | 2.1853 | 0.0 | 91.46 Neigh | 0.041111 | 0.041111 | 0.041111 | 0.0 | 1.72 Comm | 0.03218 | 0.03218 | 0.03218 | 0.0 | 1.35 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.05 Other | | 0.1294 | | | 5.42 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 79354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79354 -12.503442 -12.503442 4.3913781 -3.7488756 4.4960292 12.426981 -12.503442 0 79400 -12.503533 -12.503533 -0.26945018 -0.43144945 -0.089120019 -0.28778107 -12.503533 0 79500 -12.503537 -12.503537 -0.0068937597 -0.0017144338 -0.010647803 -0.008319042 -12.503537 0 79600 -12.503537 -12.503537 -0.019203539 -0.01764835 -0.018063424 -0.021898843 -12.503537 0 79700 -12.503537 -12.503537 -0.013891105 -0.0030181593 -0.039127873 0.00047271726 -12.503537 0 79800 -12.503537 -12.503537 0.0048918628 0.010612509 -0.0064896604 0.01055274 -12.503537 0 79900 -12.503537 -12.503537 -0.00062029053 -0.0036826697 0.0023140716 -0.00049227347 -12.503537 0 80000 -12.503537 -12.503537 -0.00034519174 -0.00027898208 -0.0004126169 -0.00034397623 -12.503537 0 80052 -12.503537 -12.503537 -0.0002573983 -0.00041355219 -6.3362198e-05 -0.0002952805 -12.503537 0 Loop time of 2.87048 on 1 procs for 698 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 = -12.5034416794 -12.5035371117 -12.5035371117 Force two-norm initial, final = 0.0457722 1.67932e-06 Force max component initial, final = 0.0406908 1.35442e-06 Final line search alpha, max atom move = 1 1.35442e-06 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6999 | 2.6999 | 2.6999 | 0.0 | 94.06 Neigh | 0.004606 | 0.004606 | 0.004606 | 0.0 | 0.16 Comm | 0.037013 | 0.037013 | 0.037013 | 0.0 | 1.29 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.05 Other | | 0.1272 | | | 4.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 80052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80052 -12.501552 -12.501552 3.0285946 -1.9213515 2.9974498 8.0096854 -12.501552 0 80100 -12.50159 -12.50159 -0.21463167 -0.016714429 -0.48781397 -0.13936661 -12.50159 0 80200 -12.501591 -12.501591 -0.064958378 -0.25317618 0.038442991 0.019858059 -12.501591 0 80300 -12.501591 -12.501591 -0.051276361 -0.019292675 -0.080618693 -0.053917716 -12.501591 0 80400 -12.501592 -12.501592 -0.047453654 -0.093364384 -0.060255291 0.011258712 -12.501592 0 80500 -12.501592 -12.501592 -0.034468822 -0.046867456 -0.022900968 -0.033638041 -12.501592 0 80600 -12.501592 -12.501592 0.0022254228 -0.0045252992 -0.0045533962 0.015754964 -12.501592 0 80700 -12.501592 -12.501592 0.008785202 0.0081426208 0.0094624746 0.0087505106 -12.501592 0 80800 -12.501592 -12.501592 -0.0012162335 -0.00039197599 -0.0013690287 -0.0018876958 -12.501592 0 80900 -12.501592 -12.501592 0.00014828282 -0.00022932427 0.0016171361 -0.00094296337 -12.501592 0 80992 -12.501592 -12.501592 0.00032770046 0.00060605524 0.0001916173 0.00018542884 -12.501592 0 Loop time of 3.85309 on 1 procs for 940 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 = -12.5015523297 -12.5015920682 -12.5015920682 Force two-norm initial, final = 0.0292131 2.17723e-06 Force max component initial, final = 0.0262307 1.98502e-06 Final line search alpha, max atom move = 1 1.98502e-06 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6445 | 3.6445 | 3.6445 | 0.0 | 94.59 Neigh | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.09 Comm | 0.04627 | 0.04627 | 0.04627 | 0.0 | 1.20 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.018011 | 0.018011 | 0.018011 | 0.0 | 0.47 Other | | 0.1404 | | | 3.64 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 80992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80992 -12.500734 -12.500734 0.89574931 -1.2065207 0.81581447 3.0779541 -12.500734 0 81000 -12.500738 -12.500738 0.06322837 0.039395311 -0.033372406 0.18366221 -12.500738 0 81100 -12.50074 -12.50074 -0.043876659 -0.040562305 0.021896194 -0.11296386 -12.50074 0 81200 -12.50074 -12.50074 -0.001438069 0.00090823119 -0.00277773 -0.0024447083 -12.50074 0 81300 -12.50074 -12.50074 -0.0024909996 -0.0058451193 -0.0050921958 0.0034643163 -12.50074 0 81392 -12.50074 -12.50074 -9.9856647e-07 3.9762261e-06 -6.7419206e-06 -2.3000499e-07 -12.50074 0 Loop time of 1.61656 on 1 procs for 400 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5007341641 -12.5007399992 -12.5007399992 Force two-norm initial, final = 0.0113383 1.56618e-07 Force max component initial, final = 0.010081 3.32001e-08 Final line search alpha, max atom move = 0.5 1.66e-08 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 94.56 Neigh | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.13 Comm | 0.012744 | 0.012744 | 0.012744 | 0.0 | 0.79 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.07223 | | | 4.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 81392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81392 -12.501036 -12.501036 -0.24157966 0.95086734 -0.15923026 -1.5163761 -12.501036 0 81400 -12.501037 -12.501037 -0.4077873 -0.36304836 -0.24915793 -0.61115561 -12.501037 0 81500 -12.501037 -12.501037 0.00059298341 -0.00054605039 0.0013081106 0.0010168901 -12.501037 0 81600 -12.501037 -12.501037 0.0015017614 0.0063475952 0.00033360177 -0.0021759126 -12.501037 0 81700 -12.501037 -12.501037 1.0271887e-06 3.0467971e-06 -1.5768732e-06 1.6116422e-06 -12.501037 0 81772 -12.501037 -12.501037 2.5182551e-08 7.7454169e-07 -1.794274e-06 1.09528e-06 -12.501037 0 Loop time of 1.33488 on 1 procs for 380 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5010356471 -12.5010372525 -12.5010372525 Force two-norm initial, final = 0.0059853 1.17888e-08 Force max component initial, final = 0.00496662 5.87675e-09 Final line search alpha, max atom move = 0.5 2.93838e-09 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012699 | 0.012699 | 0.012699 | 0.0 | 0.95 Output | 0.012451 | 0.012451 | 0.012451 | 0.0 | 0.93 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.06891 | | | 5.16 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 81772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81772 -12.502442 -12.502442 -2.3280017 1.9365933 -2.6164618 -6.3041368 -12.502442 0 81800 -12.50247 -12.50247 0.078359112 -0.13275495 0.12644767 0.24138462 -12.50247 0 81900 -12.502472 -12.502472 0.022274133 0.030745709 0.0093894593 0.02668723 -12.502472 0 82000 -12.502472 -12.502472 -0.011010107 -0.035820168 -9.3608264e-05 0.0028834545 -12.502472 0 82100 -12.502472 -12.502472 -0.0058347372 0.025045502 -0.010785335 -0.031764378 -12.502472 0 82200 -12.502472 -12.502472 -0.0031927239 -0.014577152 -0.010442784 0.015441764 -12.502472 0 82300 -12.502472 -12.502472 -0.0068180688 -0.009264901 -0.0094542721 -0.0017350332 -12.502472 0 82400 -12.502472 -12.502472 -0.00086149128 -0.00055590051 -0.00058295018 -0.0014456231 -12.502472 0 82476 -12.502472 -12.502472 -2.7788156e-05 -4.0941237e-05 -3.9668094e-05 -2.7551358e-06 -12.502472 0 Loop time of 2.8991 on 1 procs for 704 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5024419846 -12.5024724058 -12.5024724058 Force two-norm initial, final = 0.0236398 2.58304e-07 Force max component initial, final = 0.0206479 1.34078e-07 Final line search alpha, max atom move = 0.5 6.70388e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6934 | 2.6934 | 2.6934 | 0.0 | 92.90 Neigh | 0.033619 | 0.033619 | 0.033619 | 0.0 | 1.16 Comm | 0.040091 | 0.040091 | 0.040091 | 0.0 | 1.38 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.05 Other | | 0.1303 | | | 4.50 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 82476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82476 -12.504959 -12.504959 -2.9524459 4.0329104 -3.2678099 -9.6224381 -12.504959 0 82500 -12.505021 -12.505021 0.026888284 -0.098371759 -0.032329384 0.211366 -12.505021 0 82600 -12.505027 -12.505027 0.039332567 0.069309946 0.064735758 -0.016048004 -12.505027 0 82700 -12.505027 -12.505027 0.0032124077 0.01592774 -0.00867939 0.002388873 -12.505027 0 82800 -12.505027 -12.505027 0.0044301511 -0.013589417 0.0021168341 0.024763036 -12.505027 0 82900 -12.505027 -12.505027 0.0037522226 0.0068313071 0.0030857237 0.0013396371 -12.505027 0 83000 -12.505027 -12.505027 0.005093757 0.0069222653 0.0009349023 0.0074241035 -12.505027 0 83067 -12.505027 -12.505027 -0.0005420458 -0.00042729901 -0.0015651347 0.00036629636 -12.505027 0 Loop time of 2.43061 on 1 procs for 591 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 = -12.5049593736 -12.5050274747 -12.5050274747 Force two-norm initial, final = 0.0364935 5.50852e-06 Force max component initial, final = 0.031513 5.12529e-06 Final line search alpha, max atom move = 1 5.12529e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2835 | 2.2835 | 2.2835 | 0.0 | 93.95 Neigh | 0.020449 | 0.020449 | 0.020449 | 0.0 | 0.84 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 1.30 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.04 Other | | 0.09374 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 83067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83067 -12.50839 -12.50839 -4.6404556 4.7132648 -5.3019137 -13.332718 -12.50839 0 83100 -12.50851 -12.50851 1.2119583 0.66891102 0.29347501 2.6734888 -12.50851 0 83200 -12.508518 -12.508518 -0.28089035 -0.12388272 -0.3891468 -0.32964152 -12.508518 0 83300 -12.50852 -12.50852 -0.033426073 0.058992033 0.097428024 -0.25669828 -12.50852 0 83400 -12.50852 -12.50852 0.020352425 -0.017770534 0.09977127 -0.020943461 -12.50852 0 83500 -12.50852 -12.50852 0.0062021914 0.0066674103 0.0064395002 0.0054996637 -12.50852 0 83600 -12.50852 -12.50852 0.00062299743 9.2172102e-05 0.0020251196 -0.00024829939 -12.50852 0 83700 -12.50852 -12.50852 -8.122079e-05 -0.00016513909 0.00018169524 -0.00026021852 -12.50852 0 83773 -12.50852 -12.50852 -9.7992979e-08 -1.4278453e-06 4.2300789e-07 7.1085846e-07 -12.50852 0 Loop time of 2.49818 on 1 procs for 706 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5083904678 -12.5085204827 -12.5085204827 Force two-norm initial, final = 0.0503809 8.75145e-08 Force max component initial, final = 0.0436592 1.75573e-08 Final line search alpha, max atom move = 0.5 8.77867e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3295 | 2.3295 | 2.3295 | 0.0 | 93.25 Neigh | 0.0038104 | 0.0038104 | 0.0038104 | 0.0 | 0.15 Comm | 0.035667 | 0.035667 | 0.035667 | 0.0 | 1.43 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.05 Other | | 0.1277 | | | 5.11 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 83773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83773 -12.512544 -12.512544 -6.9570632 4.8106032 -7.9763771 -17.705416 -12.512544 0 83800 -12.51273 -12.51273 -0.27340355 -0.73604285 0.51615726 -0.60032506 -12.51273 0 83900 -12.512751 -12.512751 0.25330855 0.15206874 0.2150037 0.39285323 -12.512751 0 84000 -12.512751 -12.512751 0.004009627 0.012086578 0.0083150977 -0.0083727951 -12.512751 0 84100 -12.512751 -12.512751 0.0019279222 0.0016882009 0.0023168963 0.0017786693 -12.512751 0 84200 -12.512751 -12.512751 -0.0016874754 -0.0090395529 -0.0017912097 0.0057683365 -12.512751 0 84300 -12.512751 -12.512751 4.276373e-05 0.00010425473 -5.3531187e-05 7.7567642e-05 -12.512751 0 84392 -12.512751 -12.512751 -0.00019539686 -0.00021001091 -0.00024411561 -0.00013206406 -12.512751 0 Loop time of 2.65164 on 1 procs for 619 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 = -12.5125436934 -12.512751137 -12.512751137 Force two-norm initial, final = 0.06654 1.13998e-06 Force max component initial, final = 0.0579683 7.99114e-07 Final line search alpha, max atom move = 1 7.99114e-07 Iterations, force evaluations = 619 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.457 | 2.457 | 2.457 | 0.0 | 92.66 Neigh | 0.032771 | 0.032771 | 0.032771 | 0.0 | 1.24 Comm | 0.056603 | 0.056603 | 0.056603 | 0.0 | 2.13 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.05 Other | | 0.1035 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 29 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 : 84392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84392 -12.517063 -12.517063 -7.2996082 5.3493858 -8.6521171 -18.596093 -12.517063 0 84400 -12.517215 -12.517215 1.6039611 0.76308386 1.6164324 2.4323672 -12.517215 0 84500 -12.517283 -12.517283 0.27277905 -0.06605755 0.56480591 0.3195888 -12.517283 0 84600 -12.517293 -12.517293 -0.07881147 -0.033032766 -0.17208595 -0.031315694 -12.517293 0 84700 -12.517294 -12.517294 -0.0021728857 0.11574028 0.015188214 -0.13744715 -12.517294 0 84800 -12.517295 -12.517295 0.05826719 0.00095060569 -0.008681008 0.18253197 -12.517295 0 84900 -12.517295 -12.517295 -0.0050187169 -0.011888758 -0.0070929365 0.0039255437 -12.517295 0 85000 -12.517295 -12.517295 -0.0024918689 0.00023115111 -0.0035804456 -0.0041263121 -12.517295 0 85100 -12.517295 -12.517295 0.0032168971 0.0025415442 -0.00023876558 0.0073479128 -12.517295 0 85200 -12.517295 -12.517295 -0.0024856347 -0.0011894804 -0.0026281175 -0.0036393062 -12.517295 0 85300 -12.517295 -12.517295 0.00040154378 0.00038926256 0.00047080393 0.00034456486 -12.517295 0 85324 -12.517295 -12.517295 -0.00068675517 -0.0010534254 -0.0013205831 0.00031374297 -12.517295 0 Loop time of 3.11798 on 1 procs for 932 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 = -12.5170625532 -12.5172947379 -12.5172947379 Force two-norm initial, final = 0.0704775 5.64574e-06 Force max component initial, final = 0.0608696 4.32194e-06 Final line search alpha, max atom move = 1 4.32194e-06 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.873 | 2.873 | 2.873 | 0.0 | 92.14 Neigh | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 0.22 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 0.95 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.05 Other | | 0.2063 | | | 6.62 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 18 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 : 85324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85324 -12.521161 -12.521161 -5.898531 7.9643729 -9.8446371 -15.815329 -12.521161 0 85400 -12.52134 -12.52134 -0.10227516 -0.054766523 -0.17068022 -0.081378725 -12.52134 0 85500 -12.521342 -12.521342 0.003111185 -0.058546863 -0.0044399569 0.072320375 -12.521342 0 85600 -12.521342 -12.521342 -2.9638947e-06 -0.0026065698 0.0026682034 -7.052526e-05 -12.521342 0 85669 -12.521342 -12.521342 -0.00025308267 -0.00066868787 0.0010765393 -0.0011670994 -12.521342 0 Loop time of 0.805513 on 1 procs for 345 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 = -12.52116089 -12.5213415691 -12.5213415691 Force two-norm initial, final = 0.067209 5.64689e-06 Force max component initial, final = 0.0517546 3.81947e-06 Final line search alpha, max atom move = 1 3.81947e-06 Iterations, force evaluations = 345 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74343 | 0.74343 | 0.74343 | 0.0 | 92.29 Neigh | 0.0093756 | 0.0093756 | 0.0093756 | 0.0 | 1.16 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 1.27 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.06 Other | | 0.04192 | | | 5.20 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 85669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85669 -12.523816 -12.523816 -3.7317809 8.6995727 -9.8145134 -10.080402 -12.523816 0 85700 -12.523887 -12.523887 -0.15704279 -0.16830599 -0.75914378 0.45632141 -12.523887 0 85800 -12.523893 -12.523893 0.022385031 0.013882126 0.020968033 0.032304935 -12.523893 0 85900 -12.523893 -12.523893 -0.021163344 -0.02706717 -0.025786144 -0.010636718 -12.523893 0 86000 -12.523893 -12.523893 0.0037453055 0.0040150673 0.0027324322 0.0044884172 -12.523893 0 86100 -12.523893 -12.523893 -9.1852097e-05 -3.8908769e-06 -2.3800757e-05 -0.00024786466 -12.523893 0 86200 -12.523893 -12.523893 1.5997526e-05 1.3233617e-05 1.3133874e-05 2.1625085e-05 -12.523893 0 86300 -12.523893 -12.523893 -1.5719136e-05 -2.3247536e-05 -2.0485662e-05 -3.4242116e-06 -12.523893 0 86400 -12.523893 -12.523893 -2.6148434e-06 -1.0815782e-06 -4.0384735e-06 -2.7244785e-06 -12.523893 0 86500 -12.523893 -12.523893 -1.46484e-06 -1.8738482e-06 -9.8775969e-07 -1.5329121e-06 -12.523893 0 86600 -12.523893 -12.523893 -4.3644734e-08 -1.0911556e-07 2.8068387e-08 -4.9887027e-08 -12.523893 0 86663 -12.523893 -12.523893 1.094947e-08 1.6509188e-08 2.0734996e-08 -4.3957749e-09 -12.523893 0 Loop time of 3.46844 on 1 procs for 994 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5238156512 -12.5238931901 -12.5238931901 Force two-norm initial, final = 0.0545802 8.82234e-11 Force max component initial, final = 0.0329809 6.78458e-11 Final line search alpha, max atom move = 1 6.78458e-11 Iterations, force evaluations = 994 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2025 | 3.2025 | 3.2025 | 0.0 | 92.33 Neigh | 0.0045505 | 0.0045505 | 0.0045505 | 0.0 | 0.13 Comm | 0.057057 | 0.057057 | 0.057057 | 0.0 | 1.65 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 0.05 Other | | 0.2021 | | | 5.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 86663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86663 -12.523818 -12.523818 0.1515663 10.556082 -10.403639 0.30225549 -12.523818 0 86700 -12.523827 -12.523827 -0.0011914147 -0.0011652049 -0.00085708879 -0.0015519502 -12.523827 0 86800 -12.523827 -12.523827 -0.00015934937 -0.00030966854 6.1590154e-05 -0.00022996973 -12.523827 0 86900 -12.523827 -12.523827 -4.3318711e-08 -7.3683096e-08 -1.5811899e-08 -4.0461137e-08 -12.523827 0 86951 -12.523827 -12.523827 1.7361935e-07 5.9966582e-07 -2.7168286e-07 1.928751e-07 -12.523827 0 Loop time of 1.17586 on 1 procs for 288 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 = -12.5238180154 -12.5238268344 -12.5238268344 Force two-norm initial, final = 0.0484962 2.25975e-09 Force max component initial, final = 0.034533 1.96124e-09 Final line search alpha, max atom move = 1 1.96124e-09 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0744 | 1.0744 | 1.0744 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 2.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.04 Other | | 0.07496 | | | 6.37 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 86951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86951 -12.520169 -12.520169 5.5008112 11.032565 -9.3037281 14.773597 -12.520169 0 87000 -12.520309 -12.520309 -0.019942444 0.098180514 -0.32057034 0.16256249 -12.520309 0 87100 -12.520316 -12.520316 -0.01666935 0.024852847 0.0070896297 -0.081950528 -12.520316 0 87200 -12.520316 -12.520316 0.00022838464 0.00051923576 0.0010204889 -0.00085457079 -12.520316 0 87300 -12.520316 -12.520316 0.00065337711 0.0018783007 0.0017778878 -0.0016960571 -12.520316 0 87400 -12.520316 -12.520316 0.00039989859 0.00064704053 0.00033150646 0.00022114878 -12.520316 0 87410 -12.520316 -12.520316 3.2392045e-05 3.9454566e-05 3.0388303e-05 2.7333265e-05 -12.520316 0 Loop time of 1.46461 on 1 procs for 459 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5201692825 -12.5203162818 -12.5203162818 Force two-norm initial, final = 0.06836 2.11006e-07 Force max component initial, final = 0.0483303 1.29069e-07 Final line search alpha, max atom move = 1 1.29069e-07 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 94.69 Neigh | 0.0071757 | 0.0071757 | 0.0071757 | 0.0 | 0.49 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 1.10 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.07 Other | | 0.05324 | | | 3.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 87410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87410 -12.512855 -12.512855 11.178507 10.355009 -7.416326 30.596837 -12.512855 0 87500 -12.513421 -12.513421 0.068676845 0.3501222 -0.057506071 -0.086585592 -12.513421 0 87600 -12.513424 -12.513424 -0.10105192 -0.14344132 -0.088795249 -0.070919196 -12.513424 0 87700 -12.513424 -12.513424 -0.0083864913 -0.0088599013 -0.0065003266 -0.009799246 -12.513424 0 87800 -12.513424 -12.513424 -0.0020143964 -0.0058536247 -0.0037995593 0.0036099949 -12.513424 0 87900 -12.513424 -12.513424 -0.0017997151 -0.0034865892 -0.0025810816 0.00066852562 -12.513424 0 88000 -12.513424 -12.513424 -0.00047721431 -0.00069022864 -0.00057914902 -0.00016226527 -12.513424 0 88100 -12.513424 -12.513424 -0.00050778824 -0.00056532246 -0.00054114832 -0.00041689395 -12.513424 0 88125 -12.513424 -12.513424 2.5652502e-05 2.5381542e-05 2.4994378e-05 2.6581586e-05 -12.513424 0 Loop time of 1.7672 on 1 procs for 715 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5128554426 -12.5134237246 -12.5134237246 Force two-norm initial, final = 0.110537 1.85045e-07 Force max component initial, final = 0.100111 8.69646e-08 Final line search alpha, max atom move = 0.5 4.34823e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 93.84 Neigh | 0.0090854 | 0.0090854 | 0.0090854 | 0.0 | 0.51 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 1.31 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.08 Other | | 0.07516 | | | 4.25 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 88125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88125 -12.503006 -12.503006 16.711881 9.8884209 -4.6376592 44.88488 -12.503006 0 88200 -12.504096 -12.504096 0.79748544 0.61001365 1.9877516 -0.20530896 -12.504096 0 88300 -12.504127 -12.504127 0.032532817 -0.046978279 0.08707748 0.057499249 -12.504127 0 88400 -12.504128 -12.504128 0.047805898 0.018422538 0.075015098 0.049980058 -12.504128 0 88500 -12.504128 -12.504128 -0.003681167 -0.016754997 0.014573333 -0.0088618369 -12.504128 0 88600 -12.504128 -12.504128 -0.0033853645 -0.006959796 -0.0086318749 0.0054355773 -12.504128 0 88700 -12.504128 -12.504128 0.00011907105 0.00017556846 8.4050508e-05 9.7594195e-05 -12.504128 0 88800 -12.504128 -12.504128 5.5616868e-05 3.987556e-05 0.00012393356 3.0414869e-06 -12.504128 0 88836 -12.504128 -12.504128 -7.9126324e-09 -1.1483973e-06 2.5699551e-06 -1.4452958e-06 -12.504128 0 Loop time of 2.35383 on 1 procs for 711 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5030061072 -12.504127954 -12.504127954 Force two-norm initial, final = 0.154272 1.21632e-08 Force max component initial, final = 0.146911 8.41665e-09 Final line search alpha, max atom move = 0.5 4.20833e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2199 | 2.2199 | 2.2199 | 0.0 | 94.31 Neigh | 0.018084 | 0.018084 | 0.018084 | 0.0 | 0.77 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 1.62 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.05 Other | | 0.07623 | | | 3.24 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 41 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 : 88836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88836 -12.49223 -12.49223 18.804353 6.2809718 -2.6191633 52.751251 -12.49223 0 88900 -12.493674 -12.493674 -0.81304794 -0.49824872 -1.1138935 -0.82700155 -12.493674 0 89000 -12.493709 -12.493709 -0.34583885 -0.41211545 -0.1281106 -0.49729049 -12.493709 0 89100 -12.49371 -12.49371 0.02803296 0.037363112 0.09979918 -0.053063412 -12.49371 0 89200 -12.49371 -12.49371 0.049242659 -0.024114882 0.13135043 0.040492428 -12.49371 0 89300 -12.49371 -12.49371 0.0032313602 0.0080409441 -0.0034748785 0.0051280152 -12.49371 0 89374 -12.49371 -12.49371 7.3930867e-06 -6.6151487e-06 2.1459534e-05 7.3348743e-06 -12.49371 0 Loop time of 2.15865 on 1 procs for 538 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 = -12.4922298055 -12.4937104105 -12.4937104105 Force two-norm initial, final = 0.177774 2.46613e-07 Force max component initial, final = 0.172747 7.03166e-08 Final line search alpha, max atom move = 1 7.03166e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 93.13 Neigh | 0.028098 | 0.028098 | 0.028098 | 0.0 | 1.30 Comm | 0.045604 | 0.045604 | 0.045604 | 0.0 | 2.11 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.0736 | | | 3.41 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 89374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89374 -12.481608 -12.481608 17.638811 1.8963683 -2.4551947 53.475259 -12.481608 0 89400 -12.482989 -12.482989 -3.0376498 -9.8277317 -0.51048516 1.2252675 -12.482989 0 89500 -12.483128 -12.483128 0.26733748 0.62934748 -0.039429731 0.21209468 -12.483128 0 89600 -12.483129 -12.483129 0.066105166 0.084186672 0.088946901 0.025181926 -12.483129 0 89700 -12.483129 -12.483129 -0.025826074 -0.030522616 -0.0056373045 -0.041318302 -12.483129 0 89800 -12.483129 -12.483129 3.9540769e-05 -0.005901412 0.0053293097 0.00069072461 -12.483129 0 89900 -12.483129 -12.483129 3.3273071e-05 -0.0036302938 -0.0045750041 0.0083051171 -12.483129 0 90000 -12.483129 -12.483129 -0.00016739701 8.9051126e-06 -0.0014275421 0.00091644596 -12.483129 0 90100 -12.483129 -12.483129 0.00015843865 0.0001059135 2.5489083e-05 0.00034391335 -12.483129 0 90200 -12.483129 -12.483129 1.7421932e-05 2.8696798e-05 2.9428817e-05 -5.8598199e-06 -12.483129 0 90292 -12.483129 -12.483129 2.0663318e-07 7.6501735e-08 1.7093126e-08 5.2630467e-07 -12.483129 0 Loop time of 3.41488 on 1 procs for 918 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 = -12.4816078648 -12.4831291778 -12.4831291778 Force two-norm initial, final = 0.179248 2.25999e-09 Force max component initial, final = 0.175222 1.72438e-09 Final line search alpha, max atom move = 1 1.72438e-09 Iterations, force evaluations = 918 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2342 | 3.2342 | 3.2342 | 0.0 | 94.71 Neigh | 0.034261 | 0.034261 | 0.034261 | 0.0 | 1.00 Comm | 0.046919 | 0.046919 | 0.046919 | 0.0 | 1.37 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.01 Modify | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 0.06 Other | | 0.09712 | | | 2.84 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 37 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 : 90292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90292 -12.471757 -12.471757 18.178124 2.1844001 -1.0663482 53.41632 -12.471757 0 90300 -12.472766 -12.472766 -2.2775227 -1.6024656 -1.5075024 -3.7226003 -12.472766 0 90400 -12.473195 -12.473195 -0.45183519 -1.4757507 0.1739861 -0.05374098 -12.473195 0 90500 -12.473219 -12.473219 0.041795201 0.21145304 0.0091980113 -0.09526545 -12.473219 0 90600 -12.47322 -12.47322 -0.013568467 0.18489013 -0.20484847 -0.020747059 -12.47322 0 90700 -12.47322 -12.47322 0.0045074343 0.036526515 -0.0085848791 -0.014419333 -12.47322 0 90800 -12.47322 -12.47322 0.0042834764 0.0074109995 0.01361614 -0.0081767101 -12.47322 0 90900 -12.47322 -12.47322 -0.0032642582 -0.00084753756 -0.0015923304 -0.0073529065 -12.47322 0 91000 -12.47322 -12.47322 0.0030003773 0.0036026091 0.0032172305 0.0021812924 -12.47322 0 91100 -12.47322 -12.47322 -7.2102848e-05 -0.00024255303 4.5345266e-06 2.1709957e-05 -12.47322 0 91200 -12.47322 -12.47322 -0.00039821415 -0.00022987828 0.0001924373 -0.0011572015 -12.47322 0 91300 -12.47322 -12.47322 2.0486479e-05 1.7519322e-05 3.3427501e-05 1.0512613e-05 -12.47322 0 91361 -12.47322 -12.47322 2.3525158e-08 -8.3725941e-07 6.7812511e-07 2.2970978e-07 -12.47322 0 Loop time of 2.50951 on 1 procs for 1069 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4717567011 -12.4732204122 -12.4732204122 Force two-norm initial, final = 0.178833 6.18274e-09 Force max component initial, final = 0.175136 2.74712e-09 Final line search alpha, max atom move = 0.5 1.37356e-09 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3516 | 2.3516 | 2.3516 | 0.0 | 93.71 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 0.94 Comm | 0.033498 | 0.033498 | 0.033498 | 0.0 | 1.33 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.07 Other | | 0.09868 | | | 3.93 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 91361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91361 -12.463077 -12.463077 16.221212 -0.12332688 -0.69794789 49.484909 -12.463077 0 91400 -12.464239 -12.464239 -0.022470802 -0.76566073 -0.75735753 1.4556058 -12.464239 0 91500 -12.46432 -12.46432 -0.033985151 -0.43891976 -0.49601836 0.83298267 -12.46432 0 91600 -12.464322 -12.464322 0.0073303795 0.16372495 -0.14386051 0.0021267012 -12.464322 0 91700 -12.464322 -12.464322 -0.025741012 -0.066378974 0.023915112 -0.034759173 -12.464322 0 91800 -12.464323 -12.464323 0.0075114671 0.0053217941 0.00880842 0.0084041873 -12.464323 0 91900 -12.464323 -12.464323 -0.0025131804 -7.3700874e-05 -0.0011326603 -0.00633318 -12.464323 0 92000 -12.464323 -12.464323 -5.8069536e-05 -5.3493486e-05 -0.00024654933 0.00012583421 -12.464323 0 92067 -12.464323 -12.464323 1.1094446e-08 1.6356747e-06 -1.4794687e-06 -1.2292265e-07 -12.464323 0 Loop time of 1.81593 on 1 procs for 706 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.463077155 -12.4643225978 -12.4643225978 Force two-norm initial, final = 0.165515 3.25609e-08 Force max component initial, final = 0.162349 8.7657e-09 Final line search alpha, max atom move = 0.5 4.38285e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 93.19 Neigh | 0.013925 | 0.013925 | 0.013925 | 0.0 | 0.77 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 1.33 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.07 Other | | 0.08395 | | | 4.62 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 92067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92067 -12.455541 -12.455541 13.610313 -1.9208747 -0.59151381 43.343328 -12.455541 0 92100 -12.456459 -12.456459 -3.5603263 -4.0671581 -2.2520518 -4.3617689 -12.456459 0 92200 -12.456506 -12.456506 -0.13429162 0.10906288 -0.45809597 -0.053841793 -12.456506 0 92300 -12.45651 -12.45651 0.045661153 -0.14283328 -0.12480633 0.40462307 -12.45651 0 92400 -12.456513 -12.456513 0.003725377 0.12747573 0.11368705 -0.22998666 -12.456513 0 92500 -12.456517 -12.456517 -0.0055143724 -0.04148408 -0.024295137 0.049236099 -12.456517 0 92600 -12.456517 -12.456517 -0.00038086588 0.00090634306 -0.0021214368 7.2496148e-05 -12.456517 0 92700 -12.456517 -12.456517 -0.00027322855 0.0018010228 -0.00038000901 -0.0022406995 -12.456517 0 92800 -12.456517 -12.456517 -0.00044267893 -0.00068392894 -0.00053454905 -0.00010955882 -12.456517 0 92900 -12.456517 -12.456517 3.5320912e-05 -0.00018897198 0.00046880056 -0.00017386584 -12.456517 0 93000 -12.456517 -12.456517 9.6646127e-05 6.6626669e-05 0.00010872423 0.00011458748 -12.456517 0 93100 -12.456517 -12.456517 -7.0478573e-05 -0.00029103989 -8.5654385e-05 0.00016525856 -12.456517 0 93124 -12.456517 -12.456517 -7.8615205e-08 3.5226196e-07 -2.1019029e-07 -3.7791729e-07 -12.456517 0 Loop time of 2.69083 on 1 procs for 1057 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4555413032 -12.4565165824 -12.4565165824 Force two-norm initial, final = 0.145201 1.78416e-07 Force max component initial, final = 0.142284 3.61471e-08 Final line search alpha, max atom move = 0.5 1.80735e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5182 | 2.5182 | 2.5182 | 0.0 | 93.58 Neigh | 0.012776 | 0.012776 | 0.012776 | 0.0 | 0.47 Comm | 0.048997 | 0.048997 | 0.048997 | 0.0 | 1.82 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.06 Other | | 0.1087 | | | 4.04 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 93124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93124 -12.449085 -12.449085 12.289881 -1.743721 -0.062292082 38.675657 -12.449085 0 93200 -12.449841 -12.449841 -2.2384507 -0.52623789 -0.38803567 -5.8010784 -12.449841 0 93300 -12.449848 -12.449848 0.063064578 0.23469476 -0.017493431 -0.028007599 -12.449848 0 93400 -12.449848 -12.449848 -0.045011064 -0.11653791 0.12716013 -0.14565542 -12.449848 0 93500 -12.449848 -12.449848 -0.11671649 -0.12779288 -0.10786018 -0.1144964 -12.449848 0 93600 -12.449848 -12.449848 -0.0034029019 0.00010058218 -0.00086070096 -0.009448587 -12.449848 0 93700 -12.449848 -12.449848 6.3549485e-05 0.00095992479 -0.0071155794 0.006346303 -12.449848 0 93800 -12.449848 -12.449848 0.0043753262 0.00066448782 0.013328008 -0.0008665169 -12.449848 0 93900 -12.449848 -12.449848 -3.8666418e-05 0.00014399911 -2.0907571e-06 -0.0002579076 -12.449848 0 93918 -12.449848 -12.449848 0.00010171237 0.00017725197 0.00033215469 -0.00020426954 -12.449848 0 Loop time of 2.14375 on 1 procs for 794 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 = -12.4490852268 -12.4498482561 -12.4498482561 Force two-norm initial, final = 0.129482 1.5215e-06 Force max component initial, final = 0.127028 1.09142e-06 Final line search alpha, max atom move = 1 1.09142e-06 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.982 | 1.982 | 1.982 | 0.0 | 92.45 Neigh | 0.046849 | 0.046849 | 0.046849 | 0.0 | 2.19 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 1.20 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.07 Other | | 0.08748 | | | 4.08 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 93918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93918 -12.443713 -12.443713 10.28984 -1.9163396 0.02877511 32.757084 -12.443713 0 94000 -12.444228 -12.444228 0.16802869 0.57419411 0.09815026 -0.16825832 -12.444228 0 94100 -12.444265 -12.444265 -0.070751907 0.017023755 -0.20320182 -0.026077656 -12.444265 0 94200 -12.444265 -12.444265 -0.012069673 -0.0099557795 -0.0093045576 -0.016948683 -12.444265 0 94300 -12.444265 -12.444265 0.0039849699 0.0045987798 0.0037330435 0.0036230864 -12.444265 0 94400 -12.444265 -12.444265 -0.00057238291 0.001903797 -0.0010932455 -0.0025277003 -12.444265 0 94500 -12.444265 -12.444265 0.00089354527 0.0020959896 0.00064172518 -5.7078994e-05 -12.444265 0 94600 -12.444265 -12.444265 0.0021974968 0.0010941097 0.0030907006 0.00240768 -12.444265 0 94700 -12.444265 -12.444265 -2.9659581e-05 9.4606663e-05 -6.3537021e-05 -0.00012004838 -12.444265 0 94800 -12.444265 -12.444265 -4.6406205e-07 -4.0566659e-07 -5.7877754e-07 -4.0774201e-07 -12.444265 0 94900 -12.444265 -12.444265 -1.8746345e-07 -3.3231951e-07 -1.911067e-07 -3.8964139e-08 -12.444265 0 94916 -12.444265 -12.444265 -2.8788884e-07 -6.6899343e-07 6.2911077e-08 -2.5758418e-07 -12.444265 0 Loop time of 3.51288 on 1 procs for 998 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 = -12.4437130049 -12.4442653134 -12.4442653134 Force two-norm initial, final = 0.109746 2.37003e-09 Force max component initial, final = 0.107641 2.19937e-09 Final line search alpha, max atom move = 1 2.19937e-09 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3155 | 3.3155 | 3.3155 | 0.0 | 94.38 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 0.68 Comm | 0.061724 | 0.061724 | 0.061724 | 0.0 | 1.76 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.06 Other | | 0.1095 | | | 3.12 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 94916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94916 -12.439338 -12.439338 8.3715911 -1.8536652 0.064302293 26.904136 -12.439338 0 95000 -12.439696 -12.439696 -0.28671472 -0.41770557 0.47511488 -0.91755346 -12.439696 0 95100 -12.439713 -12.439713 0.22890594 0.57556431 0.20635566 -0.095202138 -12.439713 0 95200 -12.439714 -12.439714 -0.013028136 0.005281229 -0.2281443 0.18377866 -12.439714 0 95300 -12.439715 -12.439715 0.015700233 -0.064223886 0.16352371 -0.052199122 -12.439715 0 95400 -12.439715 -12.439715 0.00010396017 -0.0014035409 0.0021230408 -0.00040761941 -12.439715 0 95500 -12.439715 -12.439715 -1.3590859e-05 7.5979128e-05 -5.0232327e-05 -6.6519378e-05 -12.439715 0 95600 -12.439715 -12.439715 1.2652611e-06 8.4554642e-06 -5.7939599e-06 1.1342791e-06 -12.439715 0 95622 -12.439715 -12.439715 -2.3568523e-09 -1.8536907e-07 1.202606e-07 5.8037919e-08 -12.439715 0 Loop time of 3.12592 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4393382097 -12.4397152013 -12.4397152013 Force two-norm initial, final = 0.0902003 1.51803e-08 Force max component initial, final = 0.0884455 2.90191e-09 Final line search alpha, max atom move = 0.5 1.45095e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8712 | 2.8712 | 2.8712 | 0.0 | 91.85 Neigh | 0.011434 | 0.011434 | 0.011434 | 0.0 | 0.37 Comm | 0.060214 | 0.060214 | 0.060214 | 0.0 | 1.93 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.05 Other | | 0.1812 | | | 5.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 95622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95622 -12.435901 -12.435901 6.5563481 -1.628286 0.068597876 21.228732 -12.435901 0 95700 -12.436132 -12.436132 0.16554708 0.14291016 0.33871532 0.015015754 -12.436132 0 95800 -12.436137 -12.436137 -0.0037041739 0.20191258 -0.010304592 -0.20272051 -12.436137 0 95900 -12.436138 -12.436138 0.12758305 0.14229002 0.042027736 0.19843141 -12.436138 0 96000 -12.436139 -12.436139 0.30889533 0.44611275 0.11128736 0.36928588 -12.436139 0 96100 -12.436139 -12.436139 -0.013080623 -0.010081055 -0.014425013 -0.014735803 -12.436139 0 96200 -12.436139 -12.436139 -0.011710171 -0.0065237109 -0.012091659 -0.016515144 -12.436139 0 96300 -12.436139 -12.436139 -0.00066199364 -0.00037034924 -0.00046237648 -0.0011532552 -12.436139 0 96400 -12.436139 -12.436139 -0.00024768061 -0.00043334236 -1.1228709e-05 -0.00029847077 -12.436139 0 96500 -12.436139 -12.436139 -0.00025578569 -0.00024550959 0.0001017647 -0.00062361219 -12.436139 0 96600 -12.436139 -12.436139 -8.4882073e-05 -3.5517133e-05 -1.623609e-05 -0.00020289299 -12.436139 0 96634 -12.436139 -12.436139 -0.00015847201 -0.00012049421 -2.9962885e-05 -0.00032495893 -12.436139 0 Loop time of 3.96978 on 1 procs for 1012 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 = -12.4359010556 -12.4361390165 -12.4361390165 Force two-norm initial, final = 0.0712163 1.17698e-06 Force max component initial, final = 0.0698129 1.06867e-06 Final line search alpha, max atom move = 1 1.06867e-06 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7129 | 3.7129 | 3.7129 | 0.0 | 93.53 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 0.82 Comm | 0.06004 | 0.06004 | 0.06004 | 0.0 | 1.51 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.017893 | 0.017893 | 0.017893 | 0.0 | 0.45 Other | | 0.1459 | | | 3.68 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 96634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96634 -12.433349 -12.433349 4.8434576 -1.2960331 0.055227048 15.771179 -12.433349 0 96700 -12.433481 -12.433481 -0.54187829 -0.74930407 -0.98035559 0.10402479 -12.433481 0 96800 -12.433482 -12.433482 0.031569413 0.052540205 0.11331383 -0.071145792 -12.433482 0 96900 -12.433482 -12.433482 0.019484838 0.040596587 0.065414231 -0.047556303 -12.433482 0 97000 -12.433483 -12.433483 -0.0017458086 0.0045227548 0.0086364357 -0.018396616 -12.433483 0 97100 -12.433483 -12.433483 -0.0013525438 -0.002342805 -0.00058238184 -0.0011324446 -12.433483 0 97149 -12.433483 -12.433483 -0.00022761183 0.00035795847 -0.00064121577 -0.00039957818 -12.433483 0 Loop time of 2.01091 on 1 procs for 515 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4333492244 -12.4334825742 -12.4334825742 Force two-norm initial, final = 0.0529332 3.48451e-06 Force max component initial, final = 0.0518801 2.10973e-06 Final line search alpha, max atom move = 1 2.10973e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8964 | 1.8964 | 1.8964 | 0.0 | 94.31 Neigh | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.32 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 0.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.0898 | | | 4.47 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 97149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97149 -12.431642 -12.431642 3.222165 -0.89796334 0.031827579 10.532631 -12.431642 0 97200 -12.4317 -12.4317 0.033736402 0.0071474697 0.10735541 -0.013293671 -12.4317 0 97300 -12.431702 -12.431702 0.00066108634 0.011641485 -0.013468343 0.0038101174 -12.431702 0 97400 -12.431702 -12.431702 -0.0033304346 0.00057561282 -0.0033988066 -0.0071681102 -12.431702 0 97500 -12.431702 -12.431702 0.00027513905 0.00025202911 0.00026986561 0.00030352245 -12.431702 0 97600 -12.431702 -12.431702 8.064196e-05 0.00035016355 -0.0002301757 0.00012193803 -12.431702 0 97700 -12.431702 -12.431702 1.2508975e-05 -2.8807643e-05 5.1678395e-05 1.4656172e-05 -12.431702 0 97800 -12.431702 -12.431702 8.018959e-06 2.8661714e-05 -1.4687189e-05 1.0082353e-05 -12.431702 0 97900 -12.431702 -12.431702 -3.6328144e-07 -6.4551712e-06 -4.6922223e-06 1.0057549e-05 -12.431702 0 98000 -12.431702 -12.431702 1.2002694e-08 6.2368033e-08 1.0617321e-07 -1.3253316e-07 -12.431702 0 98086 -12.431702 -12.431702 -3.5617671e-08 -2.9475107e-08 -2.7590117e-08 -4.9787789e-08 -12.431702 0 Loop time of 4.17112 on 1 procs for 937 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4316415633 -12.4317020047 -12.4317020047 Force two-norm initial, final = 0.0353613 2.14436e-10 Force max component initial, final = 0.0346552 1.63816e-10 Final line search alpha, max atom move = 1 1.63816e-10 Iterations, force evaluations = 937 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9415 | 3.9415 | 3.9415 | 0.0 | 94.49 Neigh | 0.0032105 | 0.0032105 | 0.0032105 | 0.0 | 0.08 Comm | 0.050603 | 0.050603 | 0.050603 | 0.0 | 1.21 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.01 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.05 Other | | 0.1734 | | | 4.16 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 98086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98086 -12.43075 -12.43075 1.677055 -0.46741763 0.0050063667 5.4935762 -12.43075 0 98100 -12.430763 -12.430763 -0.67961461 0.52926035 -1.5007943 -1.0673099 -12.430763 0 98200 -12.430766 -12.430766 -0.049476369 -0.026947355 -0.023396247 -0.098085505 -12.430766 0 98300 -12.430766 -12.430766 -0.011324243 0.055635076 -0.070454576 -0.019153228 -12.430766 0 98400 -12.430766 -12.430766 -0.0018162197 -0.0095124454 -0.00059202 0.0046558062 -12.430766 0 98500 -12.430766 -12.430766 -7.9605397e-05 5.4398819e-05 -0.00011514844 -0.00017806657 -12.430766 0 98600 -12.430766 -12.430766 -0.00022281429 -0.00019107752 -4.1739671e-05 -0.00043562567 -12.430766 0 98700 -12.430766 -12.430766 -1.5604197e-06 -2.456354e-06 -3.0022999e-07 -1.9246752e-06 -12.430766 0 98800 -12.430766 -12.430766 -7.8119155e-08 -8.6010157e-08 -9.6883274e-08 -5.1464034e-08 -12.430766 0 98802 -12.430766 -12.430766 5.6959157e-08 1.0632887e-07 1.0875614e-07 -4.4207542e-08 -12.430766 0 Loop time of 3.28689 on 1 procs for 716 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4307496962 -12.4307664234 -12.4307664234 Force two-norm initial, final = 0.018444 6.78278e-10 Force max component initial, final = 0.018078 3.57916e-10 Final line search alpha, max atom move = 0.5 1.78958e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1409 | 3.1409 | 3.1409 | 0.0 | 95.56 Neigh | 0.002547 | 0.002547 | 0.002547 | 0.0 | 0.08 Comm | 0.028637 | 0.028637 | 0.028637 | 0.0 | 0.87 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.06 Other | | 0.1126 | | | 3.43 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 98802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98802 -12.430659 -12.430659 0.19024811 -0.02840514 -0.02429095 0.62344043 -12.430659 0 98900 -12.430659 -12.430659 -0.016878969 -0.054286572 0.016108015 -0.012458351 -12.430659 0 99000 -12.430659 -12.430659 -0.012776692 -0.016815792 -0.012622601 -0.0088916831 -12.430659 0 99100 -12.430659 -12.430659 -0.0011268861 -0.00031116552 -0.0018283161 -0.0012411767 -12.430659 0 99200 -12.430659 -12.430659 -0.0016949653 -0.0055630046 0.00039395107 8.4157504e-05 -12.430659 0 99246 -12.430659 -12.430659 -0.00093590396 4.8204113e-06 -0.0022852293 -0.00052730304 -12.430659 0 Loop time of 1.85784 on 1 procs for 444 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 = -12.4306588904 -12.4306591097 -12.4306591097 Force two-norm initial, final = 0.00208952 7.78912e-06 Force max component initial, final = 0.00205175 7.5208e-06 Final line search alpha, max atom move = 1 7.5208e-06 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7129 | 1.7129 | 1.7129 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026646 | 0.026646 | 0.026646 | 0.0 | 1.43 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.1173 | | | 6.31 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 99246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99246 -12.431368 -12.431368 -1.2563244 0.39754518 -0.055814609 -4.1107038 -12.431368 0 99300 -12.431378 -12.431378 -0.079452164 -0.26651333 0.35442968 -0.32627283 -12.431378 0 99400 -12.431378 -12.431378 -0.0077477161 -0.069844783 0.06872415 -0.022122516 -12.431378 0 99500 -12.431378 -12.431378 -0.00054329098 -0.0054194368 0.0015334306 0.0022561333 -12.431378 0 99600 -12.431378 -12.431378 -7.2524772e-07 1.6061372e-05 3.8903587e-05 -5.7140702e-05 -12.431378 0 99626 -12.431378 -12.431378 3.166746e-06 -1.1879862e-05 -5.9495009e-06 2.73296e-05 -12.431378 0 Loop time of 1.7052 on 1 procs for 380 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4313682381 -12.4313779439 -12.4313779439 Force two-norm initial, final = 0.0138167 6.03613e-07 Force max component initial, final = 0.0135285 1.50926e-07 Final line search alpha, max atom move = 0.5 7.54632e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6049 | 1.6049 | 1.6049 | 0.0 | 94.12 Neigh | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 1.76 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.06822 | | | 4.00 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 99626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99626 -12.432891 -12.432891 -2.6763558 0.79109939 -0.08102752 -8.7391392 -12.432891 0 99700 -12.432934 -12.432934 0.052552868 0.1376128 0.0055437742 0.014502029 -12.432934 0 99800 -12.432935 -12.432935 0.013314657 -0.045286429 0.047784035 0.037446364 -12.432935 0 99900 -12.432935 -12.432935 0.029838696 0.085061916 0.014310554 -0.0098563824 -12.432935 0 100000 -12.432935 -12.432935 -0.012614587 -0.01386227 -0.017011073 -0.0069704174 -12.432935 0 100100 -12.432935 -12.432935 -0.00026643301 -0.00074986458 -0.0010607475 0.001011313 -12.432935 0 100200 -12.432935 -12.432935 7.5509796e-05 -2.9232732e-05 -0.00014528835 0.00040105047 -12.432935 0 100300 -12.432935 -12.432935 0.00028311914 0.00031956443 0.00027266264 0.00025713036 -12.432935 0 100332 -12.432935 -12.432935 -2.5493538e-08 3.4311284e-07 -3.3823192e-07 -8.1361529e-08 -12.432935 0 Loop time of 3.15501 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4328906852 -12.4329354425 -12.4329354425 Force two-norm initial, final = 0.0293556 2.80916e-08 Force max component initial, final = 0.0287592 6.33467e-09 Final line search alpha, max atom move = 0.5 3.16734e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9606 | 2.9606 | 2.9606 | 0.0 | 93.84 Neigh | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 0.11 Comm | 0.050378 | 0.050378 | 0.050378 | 0.0 | 1.60 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.017188 | 0.017188 | 0.017188 | 0.0 | 0.54 Other | | 0.1233 | | | 3.91 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 100332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100332 -12.435253 -12.435253 -4.0877126 1.1329792 -0.1046239 -13.291493 -12.435253 0 100400 -12.435357 -12.435357 0.081302023 0.2548758 0.051339888 -0.062309623 -12.435357 0 100500 -12.435358 -12.435358 -0.063116911 -0.098068249 -0.03371255 -0.057569935 -12.435358 0 100600 -12.435358 -12.435358 0.021941811 0.054810401 0.015221129 -0.0042060983 -12.435358 0 100700 -12.435358 -12.435358 0.0041871325 -0.006694097 0.0085083985 0.010747096 -12.435358 0 100800 -12.435358 -12.435358 -0.0032448022 -0.0060436766 0.0040410073 -0.0077317373 -12.435358 0 100900 -12.435358 -12.435358 0.00075331494 -0.00064666754 0.0012327856 0.0016738267 -12.435358 0 101000 -12.435358 -12.435358 -0.00036549956 -0.00057624691 0.00030172289 -0.00082197466 -12.435358 0 101100 -12.435358 -12.435358 0.00023978633 0.00089125038 -0.00012665956 -4.5231836e-05 -12.435358 0 101131 -12.435358 -12.435358 -0.00019086466 0.00042106276 -0.00043324843 -0.00056040831 -12.435358 0 Loop time of 3.47883 on 1 procs for 799 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 = -12.4352528248 -12.4353584254 -12.4353584254 Force two-norm initial, final = 0.0446257 3.13797e-06 Force max component initial, final = 0.0437346 1.84397e-06 Final line search alpha, max atom move = 1 1.84397e-06 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3072 | 3.3072 | 3.3072 | 0.0 | 95.07 Neigh | 0.0052912 | 0.0052912 | 0.0052912 | 0.0 | 0.15 Comm | 0.053521 | 0.053521 | 0.053521 | 0.0 | 1.54 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.04 Other | | 0.1111 | | | 3.19 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 101131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101131 -12.438494 -12.438494 -5.5021486 1.4022605 -0.12141171 -17.787295 -12.438494 0 101200 -12.438683 -12.438683 -0.37316746 -0.53616441 -0.22115737 -0.36218059 -12.438683 0 101300 -12.438686 -12.438686 -0.10534444 0.077059494 -0.21702695 -0.17606587 -12.438686 0 101400 -12.438687 -12.438687 0.064244394 0.23067243 -0.12446539 0.086526141 -12.438687 0 101500 -12.438687 -12.438687 -0.024233479 -0.022579903 -0.027044822 -0.023075712 -12.438687 0 101600 -12.438687 -12.438687 -0.018918015 -0.054694366 -0.027152998 0.025093319 -12.438687 0 101700 -12.438687 -12.438687 -0.0013650914 0.00069056513 -0.0034519625 -0.0013338768 -12.438687 0 101800 -12.438687 -12.438687 -0.0032431025 0.0018670065 -0.0057449054 -0.0058514087 -12.438687 0 101900 -12.438687 -12.438687 -0.00026638955 0.0001422977 -0.00040888685 -0.00053257949 -12.438687 0 102000 -12.438687 -12.438687 1.8800273e-05 1.6880416e-05 2.5631772e-05 1.3888631e-05 -12.438687 0 102088 -12.438687 -12.438687 4.385875e-08 4.2276815e-08 7.7765553e-08 1.1533881e-08 -12.438687 0 Loop time of 4.1831 on 1 procs for 957 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 = -12.4384939883 -12.4386870635 -12.4386870635 Force two-norm initial, final = 0.0596871 3.00659e-10 Force max component initial, final = 0.058516 2.55768e-10 Final line search alpha, max atom move = 1 2.55768e-10 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8822 | 3.8822 | 3.8822 | 0.0 | 92.81 Neigh | 0.039109 | 0.039109 | 0.039109 | 0.0 | 0.93 Comm | 0.077011 | 0.077011 | 0.077011 | 0.0 | 1.84 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.05 Other | | 0.1823 | | | 4.36 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 102088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102088 -12.442665 -12.442665 -6.9277937 1.572507 -0.1244998 -22.231388 -12.442665 0 102100 -12.442913 -12.442913 -0.36774713 -0.53766155 -0.3121362 -0.25344364 -12.442913 0 102200 -12.442972 -12.442972 -0.073341687 -1.1145694 0.94260015 -0.048055842 -12.442972 0 102300 -12.442972 -12.442972 -0.0099941577 0.021765103 0.011437984 -0.06318556 -12.442972 0 102400 -12.442973 -12.442973 0.046364917 0.15562764 -0.068704446 0.052171561 -12.442973 0 102500 -12.442973 -12.442973 -0.0012650794 0.0065702352 0.0080679327 -0.018433406 -12.442973 0 102600 -12.442973 -12.442973 -7.4525495e-05 0.00046580264 -0.0019630469 0.0012736678 -12.442973 0 102700 -12.442973 -12.442973 -0.00075880787 -0.0004405152 -0.00074782986 -0.0010880786 -12.442973 0 102800 -12.442973 -12.442973 2.459138e-05 0.0015705376 -0.0016776283 0.0001808648 -12.442973 0 102859 -12.442973 -12.442973 -5.8507325e-06 7.7763654e-06 3.2985589e-05 -5.8314151e-05 -12.442973 0 Loop time of 3.40957 on 1 procs for 771 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4426645727 -12.4429726784 -12.4429726784 Force two-norm initial, final = 0.0745519 2.93279e-07 Force max component initial, final = 0.0731163 1.91787e-07 Final line search alpha, max atom move = 0.5 9.58936e-08 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1765 | 3.1765 | 3.1765 | 0.0 | 93.17 Neigh | 0.029608 | 0.029608 | 0.029608 | 0.0 | 0.87 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 1.17 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.05 Other | | 0.1615 | | | 4.74 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 102859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102859 -12.447844 -12.447844 -7.7035583 2.5087192 -0.011815708 -25.607578 -12.447844 0 102900 -12.448247 -12.448247 1.2865357 1.6485613 1.1531615 1.0578844 -12.448247 0 103000 -12.448276 -12.448276 -0.35036202 -0.39174563 -0.59309975 -0.066240684 -12.448276 0 103100 -12.448278 -12.448278 -0.072555872 -0.027718036 -0.060022227 -0.12992735 -12.448278 0 103200 -12.448278 -12.448278 0.031309791 0.096191561 0.042147503 -0.04440969 -12.448278 0 103300 -12.448278 -12.448278 0.00087479918 -0.0029773146 0.00075027146 0.0048514407 -12.448278 0 103400 -12.448278 -12.448278 0.00089091539 0.0054412832 -0.0021022049 -0.00066633216 -12.448278 0 103500 -12.448278 -12.448278 0.00075611776 -0.0048909709 0.003183627 0.0039756972 -12.448278 0 103508 -12.448278 -12.448278 9.4236221e-05 -0.00027315333 -1.4719619e-05 0.00057058162 -12.448278 0 Loop time of 2.796 on 1 procs for 649 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 = -12.4478442153 -12.4482779099 -12.4482779099 Force two-norm initial, final = 0.0861413 3.25221e-06 Force max component initial, final = 0.0841916 1.87596e-06 Final line search alpha, max atom move = 1 1.87596e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5787 | 2.5787 | 2.5787 | 0.0 | 92.23 Neigh | 0.028757 | 0.028757 | 0.028757 | 0.0 | 1.03 Comm | 0.066392 | 0.066392 | 0.066392 | 0.0 | 2.37 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.05 Other | | 0.1207 | | | 4.32 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 103508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103508 -12.454094 -12.454094 -9.1559423 2.3786952 0.010514157 -29.857036 -12.454094 0 103600 -12.454673 -12.454673 -0.19615519 0.39925317 -0.78163677 -0.20608198 -12.454673 0 103700 -12.454687 -12.454687 0.54444237 0.85458612 0.56568394 0.21305705 -12.454687 0 103800 -12.45469 -12.45469 -0.12280969 -0.43243182 0.15448941 -0.09048665 -12.45469 0 103900 -12.454695 -12.454695 -0.029771188 -0.36044784 0.011591904 0.25954237 -12.454695 0 104000 -12.454695 -12.454695 -0.013104257 -0.033995324 -0.019331971 0.014014523 -12.454695 0 104100 -12.454695 -12.454695 0.012961398 0.012574598 0.013455834 0.012853762 -12.454695 0 104200 -12.454695 -12.454695 -0.00064374108 0.00020031585 -0.00033432147 -0.0017972176 -12.454695 0 104300 -12.454695 -12.454695 -6.9737108e-05 -5.6532596e-05 -7.5610601e-05 -7.7068128e-05 -12.454695 0 104302 -12.454695 -12.454695 2.6416783e-05 -1.2784865e-05 5.657982e-05 3.5455393e-05 -12.454695 0 Loop time of 3.26666 on 1 procs for 794 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4540943654 -12.4546948987 -12.4546948987 Force two-norm initial, final = 0.100256 3.43297e-07 Force max component initial, final = 0.0981252 1.85877e-07 Final line search alpha, max atom move = 0.5 9.29383e-08 Iterations, force evaluations = 794 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0669 | 3.0669 | 3.0669 | 0.0 | 93.88 Neigh | 0.048982 | 0.048982 | 0.048982 | 0.0 | 1.50 Comm | 0.041271 | 0.041271 | 0.041271 | 0.0 | 1.26 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.02 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.05 Other | | 0.1074 | | | 3.29 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 47 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 : 104302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104302 -12.461437 -12.461437 -11.236831 1.0611394 0.05598895 -34.827623 -12.461437 0 104400 -12.462234 -12.462234 -0.17160653 -0.29149677 -0.046576121 -0.1767467 -12.462234 0 104500 -12.462246 -12.462246 0.01875965 0.0025347328 0.088048316 -0.034304098 -12.462246 0 104600 -12.462247 -12.462247 -0.049307064 0.10186915 -0.39308369 0.14329336 -12.462247 0 104700 -12.462249 -12.462249 0.027935277 0.025312635 0.03286046 0.025632735 -12.462249 0 104800 -12.462249 -12.462249 0.0089671479 0.010437865 0.0053052992 0.01115828 -12.462249 0 104900 -12.462249 -12.462249 0.0017627811 0.0012211288 -0.0031078242 0.0071750387 -12.462249 0 105000 -12.462249 -12.462249 -1.6689142e-06 -0.00026797514 -6.0397521e-05 0.00032336591 -12.462249 0 105100 -12.462249 -12.462249 -4.9095053e-06 7.4094097e-06 -1.4631664e-05 -7.5062614e-06 -12.462249 0 105101 -12.462249 -12.462249 -4.9095053e-06 7.4094097e-06 -1.4631664e-05 -7.5062614e-06 -12.462249 0 Loop time of 3.44343 on 1 procs for 799 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4614371872 -12.4622486162 -12.4622486162 Force two-norm initial, final = 0.116534 6.68691e-08 Force max component initial, final = 0.11441 4.80426e-08 Final line search alpha, max atom move = 0.5 2.40213e-08 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1869 | 3.1869 | 3.1869 | 0.0 | 92.55 Neigh | 0.026319 | 0.026319 | 0.026319 | 0.0 | 0.76 Comm | 0.075484 | 0.075484 | 0.075484 | 0.0 | 2.19 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.05 Other | | 0.1527 | | | 4.43 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 105101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105101 -12.469927 -12.469927 -13.605684 -0.81826692 0.28269629 -40.281481 -12.469927 0 105200 -12.470983 -12.470983 -0.35449761 -0.027666895 -0.25461458 -0.78121135 -12.470983 0 105300 -12.470987 -12.470987 0.012411717 0.018145636 0.027903278 -0.0088137637 -12.470987 0 105400 -12.470987 -12.470987 -0.00011831441 -0.00033800211 -0.0066427854 0.0066258443 -12.470987 0 105500 -12.470987 -12.470987 0.01948927 -0.034624097 -0.0041205806 0.097212487 -12.470987 0 105600 -12.470987 -12.470987 -0.003944709 -0.0047313577 -0.010023955 0.0029211861 -12.470987 0 105700 -12.470987 -12.470987 -0.0030923207 -0.0021783995 -0.00065421129 -0.0064443512 -12.470987 0 105800 -12.470987 -12.470987 0.0084339705 0.00055297919 0.0080630027 0.01668593 -12.470987 0 105900 -12.470987 -12.470987 -0.011323427 -0.0078984212 -0.013551615 -0.012520245 -12.470987 0 106000 -12.470987 -12.470987 -2.6126174e-05 -8.5974079e-06 2.7742065e-05 -9.7523178e-05 -12.470987 0 106100 -12.470987 -12.470987 2.2371048e-06 9.3429089e-06 2.7814631e-06 -5.4130575e-06 -12.470987 0 106158 -12.470987 -12.470987 -4.7235519e-09 -6.873492e-08 3.0323796e-08 2.4240468e-08 -12.470987 0 Loop time of 4.60368 on 1 procs for 1057 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4699274768 -12.4709867528 -12.4709867528 Force two-norm initial, final = 0.134571 1.18854e-08 Force max component initial, final = 0.132255 2.31696e-09 Final line search alpha, max atom move = 0.5 1.15848e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2696 | 4.2696 | 4.2696 | 0.0 | 92.74 Neigh | 0.069778 | 0.069778 | 0.069778 | 0.0 | 1.52 Comm | 0.070634 | 0.070634 | 0.070634 | 0.0 | 1.53 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.01 Modify | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.39 Other | | 0.1753 | | | 3.81 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 106158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106158 -12.479675 -12.479675 -14.553145 -2.4320361 0.54828983 -41.77569 -12.479675 0 106200 -12.48074 -12.48074 -0.39624619 2.8888053 -1.1047232 -2.9728207 -12.48074 0 106300 -12.480889 -12.480889 0.25068767 0.41440359 0.13988717 0.19777225 -12.480889 0 106400 -12.48089 -12.48089 -0.0042616363 0.030315225 -0.038852014 -0.0042481196 -12.48089 0 106500 -12.48089 -12.48089 -0.00072446302 -0.095862349 0.087741485 0.0059474752 -12.48089 0 106600 -12.48089 -12.48089 0.013731645 0.0074981734 0.016038028 0.017658734 -12.48089 0 106700 -12.48089 -12.48089 0.00034360518 0.00025748223 0.00033098122 0.00044235208 -12.48089 0 106790 -12.48089 -12.48089 8.8844232e-07 5.7110819e-07 -6.9222142e-07 2.7864402e-06 -12.48089 0 Loop time of 1.98268 on 1 procs for 632 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 = -12.4796752875 -12.4808904013 -12.4808904013 Force two-norm initial, final = 0.139939 1.72917e-08 Force max component initial, final = 0.137076 9.14321e-09 Final line search alpha, max atom move = 1 9.14321e-09 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8576 | 1.8576 | 1.8576 | 0.0 | 93.69 Neigh | 0.025908 | 0.025908 | 0.025908 | 0.0 | 1.31 Comm | 0.038939 | 0.038939 | 0.038939 | 0.0 | 1.96 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.06 Other | | 0.05875 | | | 2.96 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 106790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106790 -12.49021 -12.49021 -14.29582 -1.4943148 1.4168746 -42.81002 -12.49021 0 106800 -12.491254 -12.491254 -5.2350926 -5.6556259 -5.2086419 -4.8410099 -12.491254 0 106900 -12.491487 -12.491487 0.53721975 -0.86011196 0.50062973 1.9711415 -12.491487 0 107000 -12.491497 -12.491497 0.29466001 0.010249992 0.36175741 0.51197263 -12.491497 0 107100 -12.491502 -12.491502 0.14917844 -0.12044546 0.70734814 -0.13936734 -12.491502 0 107200 -12.491515 -12.491515 0.0029625365 -0.038283071 0.004326386 0.042844294 -12.491515 0 107300 -12.491515 -12.491515 4.5447232e-05 0.00088609157 -0.00021372483 -0.00053602505 -12.491515 0 107400 -12.491515 -12.491515 0.00011839138 -0.00036131881 0.0010260157 -0.00030952278 -12.491515 0 107434 -12.491515 -12.491515 -3.0803708e-06 0.00030833487 -0.0001694564 -0.00014811958 -12.491515 0 Loop time of 1.38922 on 1 procs for 644 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 = -12.4902095092 -12.4915145629 -12.4915145629 Force two-norm initial, final = 0.14332 1.25454e-06 Force max component initial, final = 0.14038 1.01032e-06 Final line search alpha, max atom move = 1 1.01032e-06 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 90.78 Neigh | 0.035367 | 0.035367 | 0.035367 | 0.0 | 2.55 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 1.49 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.07 Other | | 0.07078 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 107434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107434 -12.500927 -12.500927 -14.59049 -4.0731693 2.2824623 -41.980763 -12.500927 0 107500 -12.502168 -12.502168 -0.53221371 -0.89660966 0.072447147 -0.7724786 -12.502168 0 107600 -12.502205 -12.502205 -0.14483713 -0.15355653 0.06836495 -0.34931983 -12.502205 0 107700 -12.502205 -12.502205 0.012047598 0.010921388 0.0098801088 0.015341297 -12.502205 0 107800 -12.502205 -12.502205 0.0014588107 -0.023191314 -0.01370452 0.041272266 -12.502205 0 107900 -12.502205 -12.502205 -0.00029693333 -0.00023852059 -0.00040232474 -0.00024995465 -12.502205 0 107948 -12.502205 -12.502205 -8.2729311e-05 -0.00028681587 0.00011127459 -7.2646651e-05 -12.502205 0 Loop time of 1.81469 on 1 procs for 514 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 = -12.5009268634 -12.5022050261 -12.5022050261 Force two-norm initial, final = 0.141233 1.17379e-06 Force max component initial, final = 0.137576 9.39273e-07 Final line search alpha, max atom move = 1 9.39273e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.646 | 1.646 | 1.646 | 0.0 | 90.71 Neigh | 0.082475 | 0.082475 | 0.082475 | 0.0 | 4.54 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.96 Output | 0.016335 | 0.016335 | 0.016335 | 0.0 | 0.90 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.05 Other | | 0.05141 | | | 2.83 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 107948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107948 -12.510928 -12.510928 -13.374114 -6.2107397 3.7987531 -37.710356 -12.510928 0 108000 -12.511922 -12.511922 1.5655459 1.5665987 -0.09800516 3.2280442 -12.511922 0 108100 -12.511993 -12.511993 0.045166544 0.0078313584 -0.18130401 0.30897228 -12.511993 0 108200 -12.511996 -12.511996 -0.17575633 -0.1928784 -0.15818824 -0.17620235 -12.511996 0 108300 -12.511996 -12.511996 0.0091183771 0.01129165 -0.0053279034 0.021391385 -12.511996 0 108400 -12.511996 -12.511996 -0.057312149 -0.070441434 -0.015987968 -0.085507045 -12.511996 0 108500 -12.511996 -12.511996 0.00090016166 -0.0055131714 -0.031592686 0.039806343 -12.511996 0 108600 -12.511996 -12.511996 0.017893869 0.043424952 0.0054432368 0.0048134197 -12.511996 0 108700 -12.511996 -12.511996 -0.003505292 -0.0028032746 -0.0056574492 -0.0020551522 -12.511996 0 108769 -12.511996 -12.511996 -0.00068609209 -0.00086256007 -0.0012509566 5.5240399e-05 -12.511996 0 Loop time of 2.19462 on 1 procs for 821 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 = -12.5109283102 -12.5119959229 -12.5119959229 Force two-norm initial, final = 0.128372 4.98826e-06 Force max component initial, final = 0.123508 4.09455e-06 Final line search alpha, max atom move = 1 4.09455e-06 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0721 | 2.0721 | 2.0721 | 0.0 | 94.42 Neigh | 0.020117 | 0.020117 | 0.020117 | 0.0 | 0.92 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 1.24 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.07 Other | | 0.07332 | | | 3.34 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 108769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108769 -12.51905 -12.51905 -10.69561 -8.390244 5.8203242 -29.516909 -12.51905 0 108800 -12.519619 -12.519619 -0.66501175 -1.6876599 -0.37466608 0.067290762 -12.519619 0 108900 -12.519673 -12.519673 0.26525011 1.1211818 -0.46044534 0.13501389 -12.519673 0 109000 -12.51968 -12.51968 -0.08275478 0.12400499 -0.21426651 -0.15800282 -12.51968 0 109100 -12.519682 -12.519682 -0.22783946 -0.50724669 -0.37762464 0.20135296 -12.519682 0 109200 -12.519683 -12.519683 0.0060985184 0.017085045 0.030633043 -0.029422533 -12.519683 0 109300 -12.519683 -12.519683 -0.0031617368 -0.010317111 -0.006634418 0.0074663183 -12.519683 0 109400 -12.519683 -12.519683 0.016321819 0.025069227 0.031628587 -0.0077323574 -12.519683 0 109500 -12.519683 -12.519683 -4.5807425e-05 -5.8255688e-05 7.7740999e-05 -0.00015690759 -12.519683 0 109600 -12.519683 -12.519683 0.00018757469 -0.0006793344 0.00065384774 0.00058821074 -12.519683 0 109700 -12.519683 -12.519683 -3.0254197e-07 -4.3883985e-07 -3.8587196e-08 -4.3019887e-07 -12.519683 0 109725 -12.519683 -12.519683 -3.4018542e-08 1.6343915e-07 -4.4214641e-07 1.7665163e-07 -12.519683 0 Loop time of 2.69356 on 1 procs for 956 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 = -12.5190498971 -12.5196830886 -12.5196830886 Force two-norm initial, final = 0.104249 1.65137e-09 Force max component initial, final = 0.0966189 1.44652e-09 Final line search alpha, max atom move = 1 1.44652e-09 Iterations, force evaluations = 956 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4439 | 2.4439 | 2.4439 | 0.0 | 90.73 Neigh | 0.012564 | 0.012564 | 0.012564 | 0.0 | 0.47 Comm | 0.047856 | 0.047856 | 0.047856 | 0.0 | 1.78 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.05 Other | | 0.1874 | | | 6.96 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 109725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109725 -12.523923 -12.523923 -6.4039022 -10.007517 8.1184092 -17.322599 -12.523923 0 109800 -12.524136 -12.524136 0.059527468 0.45306711 -0.30554353 0.031058826 -12.524136 0 109900 -12.524138 -12.524138 0.029219851 -0.013848638 0.029530338 0.071977852 -12.524138 0 110000 -12.524141 -12.524141 -0.01233251 -0.0040031165 -0.0072835411 -0.025710873 -12.524141 0 110100 -12.524141 -12.524141 -0.00060410954 0.0011430197 0.0012410111 -0.0041963594 -12.524141 0 110200 -12.524141 -12.524141 0.0038879693 0.0082518091 0.0063701301 -0.0029580313 -12.524141 0 110300 -12.524141 -12.524141 -0.0020413306 -0.00017802398 0.0040881368 -0.010034105 -12.524141 0 110400 -12.524141 -12.524141 -0.0013452381 -0.0015067139 -0.00099837656 -0.0015306239 -12.524141 0 110415 -12.524141 -12.524141 -0.00029543386 -0.00026778047 -0.00015764606 -0.00046087504 -12.524141 0 Loop time of 1.82743 on 1 procs for 690 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 = -12.5239227163 -12.5241407777 -12.5241407777 Force two-norm initial, final = 0.0716754 1.88629e-06 Force max component initial, final = 0.0566811 1.50813e-06 Final line search alpha, max atom move = 1 1.50813e-06 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 94.98 Neigh | 0.0082047 | 0.0082047 | 0.0082047 | 0.0 | 0.45 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 1.20 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.07 Other | | 0.06015 | | | 3.29 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 110415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110415 -12.525042 -12.525042 -1.3883165 -10.650434 10.11042 -3.6249357 -12.525042 0 110500 -12.52506 -12.52506 -0.038735515 -0.079002675 0.013571807 -0.050775678 -12.52506 0 110600 -12.52506 -12.52506 -0.026768188 -0.040628411 0.025390238 -0.06506639 -12.52506 0 110700 -12.52506 -12.52506 -0.0038966481 -0.0072755008 0.0030199424 -0.0074343858 -12.52506 0 110800 -12.52506 -12.52506 0.00081110362 -0.003928497 -0.0098502505 0.016212058 -12.52506 0 110900 -12.52506 -12.52506 0.0001619611 -0.000362354 -0.00031142866 0.001159666 -12.52506 0 110981 -12.52506 -12.52506 0.00021430553 0.00019399307 0.00018932987 0.00025959364 -12.52506 0 Loop time of 1.69865 on 1 procs for 566 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 = -12.525042457 -12.5250600483 -12.5250600483 Force two-norm initial, final = 0.0495485 1.23217e-06 Force max component initial, final = 0.0348418 8.49244e-07 Final line search alpha, max atom move = 1 8.49244e-07 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5803 | 1.5803 | 1.5803 | 0.0 | 93.03 Neigh | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.09 Comm | 0.030825 | 0.030825 | 0.030825 | 0.0 | 1.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.07 Other | | 0.08462 | | | 4.98 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 110981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110981 -12.522525 -12.522525 3.8221303 0.72981362 0.50249821 10.234079 -12.522525 0 111000 -12.522585 -12.522585 1.9278816 0.23294365 2.6903618 2.8603394 -12.522585 0 111100 -12.522593 -12.522593 0.01314868 -0.05350382 0.0021754783 0.09077438 -12.522593 0 111200 -12.522593 -12.522593 0.040465645 0.059170121 0.072123643 -0.0098968295 -12.522593 0 111300 -12.522593 -12.522593 0.013845769 0.039644706 0.023375141 -0.021482539 -12.522593 0 111400 -12.522594 -12.522594 -0.0087888793 -0.0037428833 0.00092109533 -0.02354485 -12.522594 0 111500 -12.522594 -12.522594 -0.0010291586 -0.0050178848 0.00015008141 0.0017803277 -12.522594 0 111600 -12.522594 -12.522594 -4.6721958e-05 -6.3598305e-05 1.2982775e-05 -8.9550345e-05 -12.522594 0 111688 -12.522594 -12.522594 1.5258823e-06 1.4725451e-06 1.5951726e-06 1.5099292e-06 -12.522594 0 Loop time of 2.32803 on 1 procs for 707 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 = -12.522525113 -12.5225935915 -12.5225935915 Force two-norm initial, final = 0.0343699 9.38973e-09 Force max component initial, final = 0.0334782 5.21894e-09 Final line search alpha, max atom move = 1 5.21894e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1143 | 2.1143 | 2.1143 | 0.0 | 90.82 Neigh | 0.0028765 | 0.0028765 | 0.0028765 | 0.0 | 0.12 Comm | 0.062215 | 0.062215 | 0.062215 | 0.0 | 2.67 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.06 Other | | 0.147 | | | 6.31 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 111688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111688 -12.519965 -12.519965 4.2451046 -8.7186738 10.617483 10.836505 -12.519965 0 111700 -12.520034 -12.520034 0.03250932 -0.021821543 -0.35955883 0.47890833 -12.520034 0 111800 -12.520047 -12.520047 -0.10813302 0.11410317 0.10974522 -0.54824745 -12.520047 0 111900 -12.520047 -12.520047 -0.051563549 -0.075004537 -0.057282589 -0.022403521 -12.520047 0 112000 -12.520048 -12.520048 0.0083360636 0.0081049399 0.028621895 -0.011718645 -12.520048 0 112100 -12.520048 -12.520048 -0.011573755 0.0097164131 -0.0087084441 -0.035729234 -12.520048 0 112200 -12.520048 -12.520048 -0.00047049059 0.0010427434 -0.0041158453 0.0016616302 -12.520048 0 112280 -12.520048 -12.520048 -0.0011035592 -0.0011675347 -0.00021059191 -0.001932551 -12.520048 0 Loop time of 2.68032 on 1 procs for 592 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 = -12.5199650282 -12.5200475632 -12.5200475632 Force two-norm initial, final = 0.0577509 7.43335e-06 Force max component initial, final = 0.0354531 6.3224e-06 Final line search alpha, max atom move = 1 6.3224e-06 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 92.53 Neigh | 0.0030718 | 0.0030718 | 0.0030718 | 0.0 | 0.11 Comm | 0.053434 | 0.053434 | 0.053434 | 0.0 | 1.99 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.04 Other | | 0.1424 | | | 5.31 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 112280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112280 -12.515718 -12.515718 6.1952184 -8.7751275 9.7175936 17.643189 -12.515718 0 112300 -12.515893 -12.515893 1.2008462 -0.45634264 1.883844 2.1750372 -12.515893 0 112400 -12.515917 -12.515917 0.01634465 0.020372843 0.026468457 0.0021926487 -12.515917 0 112500 -12.515918 -12.515918 2.5912013e-05 -4.4869286e-05 0.00067325855 -0.00055065322 -12.515918 0 112600 -12.515918 -12.515918 0.00040202768 0.00061013682 0.00035101133 0.00024493489 -12.515918 0 112608 -12.515918 -12.515918 -2.571829e-06 3.8080712e-05 -3.2452655e-05 -1.3343545e-05 -12.515918 0 Loop time of 1.56286 on 1 procs for 328 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.515718026 -12.5159176011 -12.5159176011 Force two-norm initial, final = 0.0729417 1.97981e-07 Force max component initial, final = 0.0577296 1.24654e-07 Final line search alpha, max atom move = 0.5 6.2327e-08 Iterations, force evaluations = 328 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 90.10 Neigh | 0.009135 | 0.009135 | 0.009135 | 0.0 | 0.58 Comm | 0.044398 | 0.044398 | 0.044398 | 0.0 | 2.84 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.05 Other | | 0.1003 | | | 6.42 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 112608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112608 -12.510959 -12.510959 7.5437591 -7.1856767 9.408716 20.408238 -12.510959 0 112700 -12.511215 -12.511215 -0.073058163 -0.14322785 -0.071660785 -0.0042858533 -12.511215 0 112800 -12.511217 -12.511217 0.012220739 -0.013755794 0.02175678 0.028661231 -12.511217 0 112900 -12.511217 -12.511217 0.0094589617 0.0044893229 0.014301215 0.0095863471 -12.511217 0 113000 -12.511217 -12.511217 -0.0064432691 -0.0094513112 -0.0092000639 -0.00067843234 -12.511217 0 113100 -12.511217 -12.511217 0.00012083273 0.00013228957 5.6574195e-06 0.00022455119 -12.511217 0 113114 -12.511217 -12.511217 -1.5637112e-05 -0.00013841109 -9.8048663e-05 0.00018954842 -12.511217 0 Loop time of 2.24657 on 1 procs for 506 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 = -12.5109591018 -12.5112167269 -12.5112167269 Force two-norm initial, final = 0.0785045 8.33954e-07 Force max component initial, final = 0.0667899 6.20299e-07 Final line search alpha, max atom move = 1 6.20299e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1719 | 2.1719 | 2.1719 | 0.0 | 96.68 Neigh | 0.0055056 | 0.0055056 | 0.0055056 | 0.0 | 0.25 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.05 Other | | 0.05029 | | | 2.24 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113114 -12.50645 -12.50645 7.2949586 -5.7387254 7.9215733 19.702028 -12.50645 0 113200 -12.506702 -12.506702 0.13488071 0.039221651 0.16524924 0.20017123 -12.506702 0 113300 -12.506705 -12.506705 -0.0069892578 -0.010865679 0.0066337821 -0.016735877 -12.506705 0 113400 -12.506705 -12.506705 0.0011120667 0.0019541867 0.00079653301 0.00058548036 -12.506705 0 113434 -12.506705 -12.506705 -5.3235456e-05 -1.2907639e-05 -9.8458376e-05 -4.8340355e-05 -12.506705 0 Loop time of 1.38163 on 1 procs for 320 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 = -12.5064495795 -12.5067047956 -12.5067047956 Force two-norm initial, final = 0.0732733 5.82517e-07 Force max component initial, final = 0.0644941 3.22368e-07 Final line search alpha, max atom move = 1 3.22368e-07 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2521 | 1.2521 | 1.2521 | 0.0 | 90.63 Neigh | 0.013649 | 0.013649 | 0.013649 | 0.0 | 0.99 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 1.75 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.05 Other | | 0.09089 | | | 6.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 113434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113434 -12.502667 -12.502667 6.2095521 -4.3108952 6.1927091 16.746842 -12.502667 0 113500 -12.502832 -12.502832 0.17044649 0.81380014 0.52609767 -0.82855834 -12.502832 0 113600 -12.502837 -12.502837 -0.073790642 -0.11163806 -0.0077342473 -0.10199962 -12.502837 0 113700 -12.502837 -12.502837 0.043969447 -0.0063531865 0.053938155 0.084323373 -12.502837 0 113800 -12.502837 -12.502837 -0.016491279 -0.013402004 0.01240487 -0.048476702 -12.502837 0 113900 -12.502837 -12.502837 -0.0021136613 -0.0044684268 -0.0053532544 0.0034806974 -12.502837 0 114000 -12.502837 -12.502837 -0.00050621751 0.00022374847 -0.0010571803 -0.00068522066 -12.502837 0 114100 -12.502837 -12.502837 -0.0013269296 -0.0023840685 -0.00014610257 -0.0014506179 -12.502837 0 114200 -12.502837 -12.502837 -4.3913298e-05 -6.5464694e-05 -2.2997532e-05 -4.3277668e-05 -12.502837 0 114224 -12.502837 -12.502837 -2.5501352e-06 6.5493286e-06 -1.1006555e-05 -3.1931787e-06 -12.502837 0 Loop time of 3.43066 on 1 procs for 790 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 = -12.5026665997 -12.5028372897 -12.5028372897 Force two-norm initial, final = 0.0612239 5.95741e-08 Force max component initial, final = 0.0548351 3.60452e-08 Final line search alpha, max atom move = 1 3.60452e-08 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2788 | 3.2788 | 3.2788 | 0.0 | 95.57 Neigh | 0.0077453 | 0.0077453 | 0.0077453 | 0.0 | 0.23 Comm | 0.024887 | 0.024887 | 0.024887 | 0.0 | 0.73 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.01 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.04 Other | | 0.1174 | | | 3.42 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 114224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114224 -12.499784 -12.499784 4.3682728 -3.5777168 4.104808 12.577727 -12.499784 0 114300 -12.499878 -12.499878 0.042819562 -0.36082114 0.2212297 0.26805013 -12.499878 0 114400 -12.499879 -12.499879 -0.055482233 0.21861264 -0.31651456 -0.068544777 -12.499879 0 114500 -12.49988 -12.49988 -0.18653566 -0.28073919 -0.33800887 0.059141076 -12.49988 0 114600 -12.49988 -12.49988 0.0052520409 0.0058980064 0.019171826 -0.0093137093 -12.49988 0 114700 -12.499881 -12.499881 0.00011458557 0.00012862661 -0.00025295624 0.00046808633 -12.499881 0 114800 -12.499881 -12.499881 1.8794292e-05 8.5279193e-05 -8.9536532e-06 -1.9942665e-05 -12.499881 0 114900 -12.499881 -12.499881 5.0593145e-06 1.3100481e-05 -2.3297819e-05 2.5375282e-05 -12.499881 0 114927 -12.499881 -12.499881 -1.56698e-06 -1.6346879e-06 1.2915915e-06 -4.3578437e-06 -12.499881 0 Loop time of 2.99499 on 1 procs for 703 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 = -12.4997840155 -12.4998805024 -12.4998805024 Force two-norm initial, final = 0.0456906 2.82564e-08 Force max component initial, final = 0.0411924 1.42716e-08 Final line search alpha, max atom move = 1 1.42716e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8188 | 2.8188 | 2.8188 | 0.0 | 94.12 Neigh | 0.0060749 | 0.0060749 | 0.0060749 | 0.0 | 0.20 Comm | 0.065422 | 0.065422 | 0.065422 | 0.0 | 2.18 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.04 Other | | 0.1033 | | | 3.45 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 114927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114927 -12.497917 -12.497917 2.9985849 -1.8066847 2.7482125 8.0542268 -12.497917 0 115000 -12.497955 -12.497955 0.11026664 -0.011522149 0.014214756 0.32810731 -12.497955 0 115100 -12.497956 -12.497956 0.08367489 -0.001209465 0.042827444 0.20940669 -12.497956 0 115200 -12.497956 -12.497956 0.074866784 0.012505367 0.20694855 0.0051464333 -12.497956 0 115300 -12.497956 -12.497956 -0.028085009 -0.06587056 -0.04769692 0.029312453 -12.497956 0 115400 -12.497956 -12.497956 -0.002077568 -0.0010640959 -0.0015587426 -0.0036098656 -12.497956 0 115500 -12.497956 -12.497956 7.2309264e-05 0.00011101253 9.4560381e-05 1.1354882e-05 -12.497956 0 115600 -12.497956 -12.497956 0.00010817125 -2.5790885e-05 -7.3140424e-05 0.00042344507 -12.497956 0 115640 -12.497956 -12.497956 -1.5841611e-06 -5.3949341e-06 -3.7646951e-07 1.0189203e-06 -12.497956 0 Loop time of 3.24796 on 1 procs for 713 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4979167866 -12.4979564714 -12.4979564714 Force two-norm initial, final = 0.0290072 6.88305e-08 Force max component initial, final = 0.0263818 1.76735e-08 Final line search alpha, max atom move = 0.5 8.83676e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0855 | 3.0855 | 3.0855 | 0.0 | 95.00 Neigh | 0.0036979 | 0.0036979 | 0.0036979 | 0.0 | 0.11 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 1.22 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.05 Other | | 0.1173 | | | 3.61 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 115640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115640 -12.497111 -12.497111 1.5507609 -0.15658443 1.5115196 3.2973474 -12.497111 0 115700 -12.497118 -12.497118 -0.056677072 -0.028417205 -0.018946342 -0.12266767 -12.497118 0 115800 -12.497118 -12.497118 -0.031416107 -0.035511565 -0.031369213 -0.027367543 -12.497118 0 115900 -12.497118 -12.497118 -0.0039652979 -0.00054260897 -0.010456009 -0.00089727541 -12.497118 0 116000 -12.497118 -12.497118 -6.4600035e-05 0.0017261459 -0.0016469366 -0.00027300949 -12.497118 0 116100 -12.497118 -12.497118 -0.00050229282 -0.00035121947 -0.00095351806 -0.00020214093 -12.497118 0 116200 -12.497118 -12.497118 -7.1369642e-05 -7.1226779e-05 -0.00011588692 -2.6995229e-05 -12.497118 0 116300 -12.497118 -12.497118 -1.1297895e-06 -1.4940421e-06 -1.8393868e-06 -5.5939519e-08 -12.497118 0 116346 -12.497118 -12.497118 1.4778046e-09 9.1447302e-10 2.2512215e-09 1.2677194e-09 -12.497118 0 Loop time of 2.92307 on 1 procs for 706 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4971112442 -12.4971178544 -12.4971178544 Force two-norm initial, final = 0.0120916 2.65839e-10 Force max component initial, final = 0.0108016 5.72734e-11 Final line search alpha, max atom move = 0.5 2.86367e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7213 | 2.7213 | 2.7213 | 0.0 | 93.10 Neigh | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.07 Comm | 0.056407 | 0.056407 | 0.056407 | 0.0 | 1.93 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.05 Other | | 0.1417 | | | 4.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 116346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116346 -12.497432 -12.497432 -1.6226078 -0.47826697 -1.6230649 -2.7664914 -12.497432 0 116400 -12.497436 -12.497436 -0.068197976 -0.42569296 -0.036677856 0.25777689 -12.497436 0 116500 -12.497436 -12.497436 -0.014613867 0.018399288 -0.024268392 -0.037972497 -12.497436 0 116600 -12.497436 -12.497436 -0.0054956502 -0.0012915153 -0.0056962852 -0.0094991501 -12.497436 0 116700 -12.497436 -12.497436 -2.9195226e-05 -2.1088015e-05 -2.639128e-05 -4.0106383e-05 -12.497436 0 116719 -12.497436 -12.497436 -2.0211981e-06 4.680277e-06 4.9180123e-06 -1.5661884e-05 -12.497436 0 Loop time of 1.52757 on 1 procs for 373 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.497432301 -12.4974359568 -12.4974359568 Force two-norm initial, final = 0.0107244 1.8421e-07 Force max component initial, final = 0.00906312 5.13079e-08 Final line search alpha, max atom move = 0.5 2.5654e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4342 | 1.4342 | 1.4342 | 0.0 | 93.89 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.07 Comm | 0.027292 | 0.027292 | 0.027292 | 0.0 | 1.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.06433 | | | 4.21 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 116719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116719 -12.498903 -12.498903 -1.6968255 2.2516244 -1.7679924 -5.5741084 -12.498903 0 116800 -12.498926 -12.498926 -0.0098563944 0.051460119 -0.034185349 -0.046843953 -12.498926 0 116900 -12.498926 -12.498926 0.025315977 0.059724174 0.01950725 -0.0032834929 -12.498926 0 117000 -12.498926 -12.498926 0.014777927 0.015583036 0.0073935187 0.021357227 -12.498926 0 117100 -12.498926 -12.498926 -0.00043793087 -0.00068630135 -0.0001151262 -0.00051236505 -12.498926 0 117200 -12.498926 -12.498926 0.00010790183 0.00015914984 5.5263481e-05 0.00010929217 -12.498926 0 117300 -12.498926 -12.498926 -2.5894921e-05 8.3220929e-05 4.6594283e-06 -0.00016556512 -12.498926 0 117400 -12.498926 -12.498926 1.7538131e-07 5.0059092e-06 8.9729816e-06 -1.3452747e-05 -12.498926 0 117425 -12.498926 -12.498926 -1.9470606e-09 -1.9298916e-07 1.2793371e-07 5.9214268e-08 -12.498926 0 Loop time of 2.85367 on 1 procs for 706 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4989026772 -12.4989264156 -12.4989264156 Force two-norm initial, final = 0.0209655 1.49095e-08 Force max component initial, final = 0.01826 3.63564e-09 Final line search alpha, max atom move = 0.5 1.81782e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7376 | 2.7376 | 2.7376 | 0.0 | 95.93 Neigh | 0.0028424 | 0.0028424 | 0.0028424 | 0.0 | 0.10 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.75 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.04 Other | | 0.09051 | | | 3.17 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 117425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117425 -12.501404 -12.501404 -3.6307623 3.1503788 -3.3241687 -10.718497 -12.501404 0 117500 -12.50148 -12.50148 0.077451634 0.24314663 0.064624382 -0.075416113 -12.50148 0 117600 -12.50148 -12.50148 0.0064358675 -0.026780764 -0.044460698 0.090549065 -12.50148 0 117700 -12.50148 -12.50148 -0.032634954 -0.0074620345 0.0071134275 -0.097556255 -12.50148 0 117800 -12.501481 -12.501481 -0.023316021 -0.024372707 -0.02310076 -0.022474597 -12.501481 0 117900 -12.501481 -12.501481 -0.00036996723 -0.00044101789 -0.00032689234 -0.00034199148 -12.501481 0 118000 -12.501481 -12.501481 -0.0032283648 -0.0010371141 -0.0056873232 -0.0029606572 -12.501481 0 118100 -12.501481 -12.501481 -2.713752e-05 -6.1138959e-05 -2.5696965e-05 5.423363e-06 -12.501481 0 118200 -12.501481 -12.501481 -3.654794e-06 -1.6149654e-06 -5.2082335e-06 -4.141183e-06 -12.501481 0 118300 -12.501481 -12.501481 -3.331439e-10 5.7079506e-09 -6.6537624e-09 -5.3619931e-11 -12.501481 0 118344 -12.501481 -12.501481 1.8680165e-09 -1.6375645e-08 4.7034354e-09 1.7276259e-08 -12.501481 0 Loop time of 3.07045 on 1 procs for 919 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5014044461 -12.5014805974 -12.5014805974 Force two-norm initial, final = 0.0388692 8.06903e-11 Force max component initial, final = 0.03511 5.65928e-11 Final line search alpha, max atom move = 1 5.65928e-11 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8809 | 2.8809 | 2.8809 | 0.0 | 93.83 Neigh | 0.0034859 | 0.0034859 | 0.0034859 | 0.0 | 0.11 Comm | 0.074536 | 0.074536 | 0.074536 | 0.0 | 2.43 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.05 Other | | 0.1095 | | | 3.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 118344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118344 -12.504855 -12.504855 -4.6710549 4.5119141 -4.8914701 -13.633609 -12.504855 0 118400 -12.504987 -12.504987 -0.085447724 -0.093584059 -0.13259369 -0.030165419 -12.504987 0 118500 -12.50499 -12.50499 0.062568015 0.088823028 0.079917673 0.018963343 -12.50499 0 118600 -12.50499 -12.50499 0.010727732 -0.0114792 -0.024376756 0.068039152 -12.50499 0 118700 -12.50499 -12.50499 -0.021790257 -0.041441493 -0.040196061 0.016266783 -12.50499 0 118800 -12.50499 -12.50499 0.0049277399 -0.0027908309 0.0045839078 0.012990143 -12.50499 0 118900 -12.50499 -12.50499 -0.008438236 -0.026576051 0.0012578747 3.4682466e-06 -12.50499 0 119000 -12.50499 -12.50499 -0.00014047613 -0.00022454603 -0.00018717707 -9.7052943e-06 -12.50499 0 119042 -12.50499 -12.50499 -0.00043557184 -0.00095547687 -0.00080075842 0.00044951977 -12.50499 0 Loop time of 2.78828 on 1 procs for 698 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 = -12.504855468 -12.5049898269 -12.5049898269 Force two-norm initial, final = 0.0506402 4.37987e-06 Force max component initial, final = 0.0446529 3.12859e-06 Final line search alpha, max atom move = 1 3.12859e-06 Iterations, force evaluations = 698 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6313 | 2.6313 | 2.6313 | 0.0 | 94.37 Neigh | 0.027983 | 0.027983 | 0.027983 | 0.0 | 1.00 Comm | 0.050498 | 0.050498 | 0.050498 | 0.0 | 1.81 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.05 Other | | 0.07706 | | | 2.76 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 119042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119042 -12.509045 -12.509045 -6.3552799 4.8345341 -6.6284039 -17.27197 -12.509045 0 119100 -12.509234 -12.509234 1.0891478 1.0198991 1.4418069 0.80573741 -12.509234 0 119200 -12.509246 -12.509246 -0.012456365 0.33949706 -0.039154164 -0.33771199 -12.509246 0 119300 -12.50925 -12.50925 0.081873485 -0.12144201 0.36654814 0.00051433337 -12.50925 0 119400 -12.509251 -12.509251 0.00064682642 0.0013476872 0.016221968 -0.015629176 -12.509251 0 119500 -12.509251 -12.509251 0.010069131 0.00088283539 0.0070351974 0.022289361 -12.509251 0 119600 -12.509251 -12.509251 0.011363598 0.0056624887 0.012521409 0.015906896 -12.509251 0 119700 -12.509251 -12.509251 0.021760154 0.025738582 0.019295385 0.020246495 -12.509251 0 119800 -12.509251 -12.509251 0.00059557576 0.0010085448 0.0014171606 -0.00063897815 -12.509251 0 119900 -12.509251 -12.509251 1.8355958e-05 -0.00010889244 4.4802357e-05 0.00011915796 -12.509251 0 120000 -12.509251 -12.509251 -3.2782566e-06 -2.0230891e-06 -2.3463437e-06 -5.4653372e-06 -12.509251 0 120084 -12.509251 -12.509251 -8.4587229e-06 -1.0333957e-05 -9.0487197e-06 -5.9934919e-06 -12.509251 0 Loop time of 4.40541 on 1 procs for 1042 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 = -12.5090449457 -12.5092507556 -12.5092507556 Force two-norm initial, final = 0.0637234 4.93075e-08 Force max component initial, final = 0.0565596 3.38288e-08 Final line search alpha, max atom move = 1 3.38288e-08 Iterations, force evaluations = 1042 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0965 | 4.0965 | 4.0965 | 0.0 | 92.99 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.54 Comm | 0.094653 | 0.094653 | 0.094653 | 0.0 | 2.15 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0033858 | 0.0033858 | 0.0033858 | 0.0 | 0.08 Other | | 0.1869 | | | 4.24 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 18 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 : 120084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120084 -12.513669 -12.513669 -8.1582821 4.6095094 -8.8056289 -20.278727 -12.513669 0 120100 -12.513881 -12.513881 0.16587125 0.27446565 -0.9474036 1.1705517 -12.513881 0 120200 -12.513932 -12.513932 0.12566245 0.38592645 0.04135862 -0.050297706 -12.513932 0 120300 -12.513932 -12.513932 -0.018379064 -0.087488274 0.016001208 0.016349875 -12.513932 0 120400 -12.513932 -12.513932 0.0066640408 0.010982463 0.0074255841 0.0015840752 -12.513932 0 120500 -12.513932 -12.513932 0.0019691223 -0.0041676025 -0.0021031487 0.012178118 -12.513932 0 120600 -12.513932 -12.513932 -0.00063423692 -0.00011168359 -0.00052484437 -0.0012661828 -12.513932 0 120626 -12.513932 -12.513932 -0.00024227628 0.00023654562 0.00043948505 -0.0014028595 -12.513932 0 Loop time of 2.09619 on 1 procs for 542 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5136689036 -12.5139319051 -12.5139319051 Force two-norm initial, final = 0.0750717 4.91355e-06 Force max component initial, final = 0.0663905 4.59298e-06 Final line search alpha, max atom move = 1 4.59298e-06 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9446 | 1.9446 | 1.9446 | 0.0 | 92.77 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.15 Comm | 0.06179 | 0.06179 | 0.06179 | 0.0 | 2.95 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.05 Other | | 0.06441 | | | 3.07 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 120626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120626 -12.518063 -12.518063 -5.9511904 7.6144301 -8.4599235 -17.008078 -12.518063 0 120700 -12.518265 -12.518265 0.48758665 0.011349669 1.0456455 0.40576473 -12.518265 0 120800 -12.518268 -12.518268 -0.10320373 -0.27604815 -0.26070065 0.22713761 -12.518268 0 120900 -12.518269 -12.518269 -0.089514363 0.066794569 -0.20224974 -0.13308792 -12.518269 0 121000 -12.518269 -12.518269 -0.00066817169 -0.028766514 -0.0091827231 0.035944722 -12.518269 0 121100 -12.518269 -12.518269 0.0012825619 -0.00033866308 0.00067813723 0.0035082116 -12.518269 0 121200 -12.518269 -12.518269 -0.0021195837 -0.0059963111 -0.00020024146 -0.00016219866 -12.518269 0 121300 -12.518269 -12.518269 0.00062010672 0.0010839668 0.00025922235 0.000517131 -12.518269 0 121400 -12.518269 -12.518269 4.246106e-05 0.00012793218 -2.2176531e-06 1.6686498e-06 -12.518269 0 121423 -12.518269 -12.518269 0.00020292463 0.00051602178 0.00022031991 -0.00012756781 -12.518269 0 Loop time of 1.99176 on 1 procs for 797 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 = -12.5180631573 -12.5182691328 -12.5182691328 Force two-norm initial, final = 0.0680107 1.88545e-06 Force max component initial, final = 0.055667 1.68823e-06 Final line search alpha, max atom move = 1 1.68823e-06 Iterations, force evaluations = 797 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8844 | 1.8844 | 1.8844 | 0.0 | 94.61 Neigh | 0.01005 | 0.01005 | 0.01005 | 0.0 | 0.50 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 1.25 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.08 Other | | 0.07052 | | | 3.54 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 121423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121423 -12.521194 -12.521194 -4.7273653 7.8088444 -9.8453272 -12.145613 -12.521194 0 121500 -12.5213 -12.5213 -0.023779736 -0.049757242 0.043664992 -0.065246957 -12.5213 0 121600 -12.521302 -12.521302 0.03056464 -0.047321648 -0.029376202 0.16839177 -12.521302 0 121700 -12.521302 -12.521302 0.015480826 0.051128706 0.099674641 -0.10436087 -12.521302 0 121800 -12.521303 -12.521303 -0.012637608 0.0013386087 -0.034524391 -0.0047270415 -12.521303 0 121900 -12.521303 -12.521303 -0.0013724818 -0.00043019607 -0.0036450128 -4.2236427e-05 -12.521303 0 122000 -12.521303 -12.521303 -0.00095748704 0.0013077121 -0.0025230827 -0.0016570905 -12.521303 0 122100 -12.521303 -12.521303 -2.4868011e-06 2.4504752e-06 -3.1031163e-06 -6.8077622e-06 -12.521303 0 122129 -12.521303 -12.521303 -1.3235015e-09 1.3285321e-09 -2.5373417e-08 2.007438e-08 -12.521303 0 Loop time of 1.67109 on 1 procs for 706 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5211939199 -12.5213025565 -12.5213025565 Force two-norm initial, final = 0.0578134 6.29511e-09 Force max component initial, final = 0.0397441 1.29096e-09 Final line search alpha, max atom move = 0.5 6.45481e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 94.58 Neigh | 0.0033104 | 0.0033104 | 0.0033104 | 0.0 | 0.20 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 1.30 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.07 Other | | 0.06419 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 122129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122129 -12.521867 -12.521867 -0.79075238 9.7988066 -9.7972814 -2.3737824 -12.521867 0 122200 -12.521878 -12.521878 -0.0036433139 -0.013007922 0.0055753724 -0.0034973922 -12.521878 0 122300 -12.521878 -12.521878 -0.00066648508 -6.6990056e-05 -0.00080044695 -0.0011320182 -12.521878 0 122400 -12.521878 -12.521878 -0.0034403803 -0.0025160759 -0.0023718082 -0.0054332568 -12.521878 0 122426 -12.521878 -12.521878 -0.00015758672 -0.00026114842 -0.00018671608 -2.4895647e-05 -12.521878 0 Loop time of 1.193 on 1 procs for 297 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 = -12.5218666496 -12.5218783222 -12.5218783222 Force two-norm initial, final = 0.0460264 1.93613e-06 Force max component initial, final = 0.0320596 8.54188e-07 Final line search alpha, max atom move = 1 8.54188e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028105 | 0.028105 | 0.028105 | 0.0 | 2.36 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.04 Other | | 0.04555 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 122426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122426 -12.519007 -12.519007 4.3470307 10.295832 -8.8398935 11.585153 -12.519007 0 122500 -12.519098 -12.519098 -0.064463167 -0.041189542 -0.039915958 -0.112284 -12.519098 0 122600 -12.519099 -12.519099 -0.10932153 -0.10614039 -0.11483389 -0.10699032 -12.519099 0 122700 -12.519099 -12.519099 -0.048008035 -0.05906537 -0.046537266 -0.03842147 -12.519099 0 122800 -12.5191 -12.5191 0.14544819 0.08806544 0.1696158 0.17866333 -12.5191 0 122900 -12.5191 -12.5191 0.022545983 -0.014656594 0.035813145 0.046481397 -12.5191 0 123000 -12.5191 -12.5191 0.00059768856 -0.0028748776 0.0020400996 0.0026278437 -12.5191 0 123100 -12.5191 -12.5191 -3.9366528e-05 -0.00028662827 -0.00016771166 0.00033624035 -12.5191 0 123200 -12.5191 -12.5191 -9.1751201e-06 -2.557969e-05 -1.7806539e-05 1.586087e-05 -12.5191 0 123300 -12.5191 -12.5191 2.6831307e-06 2.5766119e-06 3.8192129e-06 1.6535673e-06 -12.5191 0 123400 -12.5191 -12.5191 -9.3892963e-09 -2.6538845e-09 -8.986068e-09 -1.6527936e-08 -12.5191 0 123500 -12.5191 -12.5191 -3.2840257e-10 -2.3229936e-10 -3.527392e-10 -4.0016916e-10 -12.5191 0 123573 -12.5191 -12.5191 -5.0514644e-11 -5.2696499e-11 -6.868263e-11 -3.0164803e-11 -12.5191 0 Loop time of 3.16273 on 1 procs for 1147 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 = -12.5190069757 -12.5190997478 -12.5190997478 Force two-norm initial, final = 0.0589397 3.37684e-13 Force max component initial, final = 0.0379032 2.24791e-13 Final line search alpha, max atom move = 1 2.24791e-13 Iterations, force evaluations = 1147 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0025 | 3.0025 | 3.0025 | 0.0 | 94.93 Neigh | 0.003161 | 0.003161 | 0.003161 | 0.0 | 0.10 Comm | 0.032624 | 0.032624 | 0.032624 | 0.0 | 1.03 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.06 Other | | 0.1224 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 123573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123573 -12.512426 -12.512426 10.020163 9.7514935 -7.0978216 27.406818 -12.512426 0 123600 -12.512829 -12.512829 2.1380039 0.78739918 1.65367 3.9729426 -12.512829 0 123700 -12.512885 -12.512885 -0.0014694785 0.0012404304 0.0014702745 -0.0071191404 -12.512885 0 123800 -12.512885 -12.512885 0.032809199 0.024004764 0.026255566 0.048167267 -12.512885 0 123900 -12.512886 -12.512886 0.0014285701 0.0028947132 0.0031702001 -0.0017792032 -12.512886 0 124000 -12.512886 -12.512886 0.00016195385 -0.0005957828 0.0013729904 -0.00029134604 -12.512886 0 124100 -12.512886 -12.512886 -0.00010991927 -4.5336101e-05 -0.00010901972 -0.00017540199 -12.512886 0 124161 -12.512886 -12.512886 -2.0896018e-07 5.3045133e-06 -8.9053882e-06 2.9739943e-06 -12.512886 0 Loop time of 2.34102 on 1 procs for 588 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 = -12.5124258749 -12.5128855145 -12.5128855145 Force two-norm initial, final = 0.0998347 3.76419e-08 Force max component initial, final = 0.0896791 2.91537e-08 Final line search alpha, max atom move = 1 2.91537e-08 Iterations, force evaluations = 588 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2482 | 2.2482 | 2.2482 | 0.0 | 96.03 Neigh | 0.011303 | 0.011303 | 0.011303 | 0.0 | 0.48 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 0.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.04 Other | | 0.06279 | | | 2.68 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124161 -12.503109 -12.503109 16.096354 9.5234344 -4.2370584 43.002686 -12.503109 0 124200 -12.504043 -12.504043 1.4748125 0.76736122 -0.70366088 4.3607372 -12.504043 0 124300 -12.504123 -12.504123 -0.063248692 -0.13723606 0.071202856 -0.12371287 -12.504123 0 124400 -12.504125 -12.504125 -0.044760922 0.052614515 -0.13516473 -0.051732548 -12.504125 0 124500 -12.504125 -12.504125 0.021293081 -0.038441674 0.067977493 0.034343423 -12.504125 0 124600 -12.504126 -12.504126 -0.0029739697 -0.011559054 0.016422271 -0.013785126 -12.504126 0 124700 -12.504126 -12.504126 -0.01043309 -0.012379604 -0.0025747718 -0.016344895 -12.504126 0 124800 -12.504126 -12.504126 -0.0024389742 -0.0049754555 -0.004191881 0.0018504139 -12.504126 0 124900 -12.504126 -12.504126 -0.0016568215 -0.00059317205 -0.00073666291 -0.0036406294 -12.504126 0 125000 -12.504126 -12.504126 -0.00028799493 -0.00021508326 -0.00019882919 -0.00045007236 -12.504126 0 125044 -12.504126 -12.504126 -4.2321487e-05 -6.2481135e-05 -0.0001085835 4.4100178e-05 -12.504126 0 Loop time of 3.44999 on 1 procs for 883 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 = -12.5031094145 -12.5041255663 -12.5041255663 Force two-norm initial, final = 0.147676 4.43285e-07 Force max component initial, final = 0.140754 3.55617e-07 Final line search alpha, max atom move = 1 3.55617e-07 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2565 | 3.2565 | 3.2565 | 0.0 | 94.39 Neigh | 0.045568 | 0.045568 | 0.045568 | 0.0 | 1.32 Comm | 0.038998 | 0.038998 | 0.038998 | 0.0 | 1.13 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.04 Other | | 0.1072 | | | 3.11 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 37 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 : 125044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125044 -12.492705 -12.492705 17.075479 5.1162879 -2.9021371 49.012285 -12.492705 0 125100 -12.493994 -12.493994 -0.1363229 -0.25040387 0.33161669 -0.49018152 -12.493994 0 125200 -12.494033 -12.494033 -0.050411709 0.48419292 -0.48730843 -0.14811962 -12.494033 0 125300 -12.494037 -12.494037 0.1321549 -0.27735048 0.2402287 0.43358649 -12.494037 0 125400 -12.494042 -12.494042 1.6666042 1.971795 1.601803 1.4262147 -12.494042 0 125500 -12.494044 -12.494044 0.0085982458 0.059112696 0.039683516 -0.073001474 -12.494044 0 125600 -12.494045 -12.494045 -0.022778579 -0.016125532 -0.04284517 -0.0093650351 -12.494045 0 125700 -12.494045 -12.494045 0.00037834963 -0.00040654505 -0.00057330765 0.0021149016 -12.494045 0 125800 -12.494045 -12.494045 -0.0017060184 -0.0013368372 -0.0013705894 -0.0024106287 -12.494045 0 125900 -12.494045 -12.494045 -0.00087880182 -0.00072982887 -0.0006534052 -0.0012531714 -12.494045 0 125919 -12.494045 -12.494045 -0.00012418208 -0.00020765745 -0.00021812906 5.3240284e-05 -12.494045 0 Loop time of 2.2122 on 1 procs for 875 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 = -12.4927052629 -12.4940445671 -12.4940445671 Force two-norm initial, final = 0.165186 1.01981e-06 Force max component initial, final = 0.160505 7.14735e-07 Final line search alpha, max atom move = 1 7.14735e-07 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0325 | 2.0325 | 2.0325 | 0.0 | 91.88 Neigh | 0.058894 | 0.058894 | 0.058894 | 0.0 | 2.66 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 1.22 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.07 Other | | 0.09219 | | | 4.17 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 125919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125919 -12.482236 -12.482236 17.204894 1.6904471 -2.3010308 52.225266 -12.482236 0 126000 -12.483676 -12.483676 1.068325 0.70062574 3.4693379 -0.96498854 -12.483676 0 126100 -12.483695 -12.483695 0.023111914 -0.069949435 0.026154736 0.11313044 -12.483695 0 126200 -12.483695 -12.483695 -0.049018223 0.079808641 -0.065469867 -0.16139344 -12.483695 0 126300 -12.483695 -12.483695 0.010110389 0.012654666 0.0063027802 0.011373721 -12.483695 0 126399 -12.483695 -12.483695 0.00013820329 8.0620825e-05 0.00021445478 0.00011953426 -12.483695 0 Loop time of 1.79112 on 1 procs for 480 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4822361526 -12.4836951465 -12.4836951465 Force two-norm initial, final = 0.175033 8.53311e-07 Force max component initial, final = 0.171124 7.03072e-07 Final line search alpha, max atom move = 1 7.03072e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6079 | 1.6079 | 1.6079 | 0.0 | 89.77 Neigh | 0.02293 | 0.02293 | 0.02293 | 0.0 | 1.28 Comm | 0.043979 | 0.043979 | 0.043979 | 0.0 | 2.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.1154 | | | 6.44 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 126399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126399 -12.472405 -12.472405 18.682616 2.4608532 -0.22246617 53.809462 -12.472405 0 126400 -12.472479 -12.472479 -10.300401 -12.753173 -13.164534 -4.9834954 -12.472479 0 126500 -12.473841 -12.473841 0.29331845 1.2543922 0.9402347 -1.3146715 -12.473841 0 126600 -12.473859 -12.473859 -0.20795981 -0.23843019 0.022656062 -0.4081053 -12.473859 0 126700 -12.473862 -12.473862 -0.14285924 -0.10575417 -0.3683765 0.045552946 -12.473862 0 126800 -12.473865 -12.473865 -0.14614724 -0.079149651 -0.15887731 -0.20041477 -12.473865 0 126900 -12.473866 -12.473866 -0.12154235 -0.18677842 -0.1369612 -0.040887424 -12.473866 0 127000 -12.473866 -12.473866 -0.064582514 -0.017937842 -0.073782286 -0.10202742 -12.473866 0 127100 -12.473867 -12.473867 -0.034954739 -0.053766476 -0.011530331 -0.039567409 -12.473867 0 127200 -12.473867 -12.473867 9.2553338e-05 -0.0013186094 -0.0010259702 0.0026222396 -12.473867 0 127300 -12.473867 -12.473867 7.9380665e-06 4.3643473e-05 -4.8914774e-05 2.9085501e-05 -12.473867 0 127400 -12.473867 -12.473867 -2.7015411e-07 4.145454e-07 -1.4494098e-06 2.2440204e-07 -12.473867 0 127456 -12.473867 -12.473867 1.2880651e-09 1.8034708e-09 2.0689933e-09 -8.2688101e-12 -12.473867 0 Loop time of 4.24146 on 1 procs for 1057 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4724046586 -12.4738669536 -12.4738669536 Force two-norm initial, final = 0.180055 2.66159e-10 Force max component initial, final = 0.176416 7.01488e-11 Final line search alpha, max atom move = 0.5 3.50744e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9156 | 3.9156 | 3.9156 | 0.0 | 92.32 Neigh | 0.058506 | 0.058506 | 0.058506 | 0.0 | 1.38 Comm | 0.092367 | 0.092367 | 0.092367 | 0.0 | 2.18 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 0.04 Other | | 0.173 | | | 4.08 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 127456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127456 -12.463778 -12.463778 16.101709 -0.17063394 -0.58724729 49.063009 -12.463778 0 127500 -12.464933 -12.464933 -5.9745941 -1.7439439 -10.934662 -5.2451769 -12.464933 0 127600 -12.465004 -12.465004 -0.61911316 -0.30546374 -0.48844689 -1.0634288 -12.465004 0 127700 -12.465005 -12.465005 0.0057358054 0.00073110947 0.034635091 -0.018158784 -12.465005 0 127800 -12.465005 -12.465005 0.0019875632 0.011265954 0.0019314972 -0.0072347615 -12.465005 0 127900 -12.465005 -12.465005 -0.0036895929 -0.0035916833 -0.0056074158 -0.0018696796 -12.465005 0 128000 -12.465005 -12.465005 2.122711e-05 -1.2332938e-05 0.00027526384 -0.00019924957 -12.465005 0 128061 -12.465005 -12.465005 -3.363304e-07 -1.2780914e-07 -1.9793667e-07 -6.832454e-07 -12.465005 0 Loop time of 2.63276 on 1 procs for 605 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 = -12.4637775459 -12.4650050933 -12.4650050933 Force two-norm initial, final = 0.164101 4.11044e-09 Force max component initial, final = 0.160958 2.2414e-09 Final line search alpha, max atom move = 1 2.2414e-09 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4473 | 2.4473 | 2.4473 | 0.0 | 92.96 Neigh | 0.044743 | 0.044743 | 0.044743 | 0.0 | 1.70 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.80 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.04 Other | | 0.1183 | | | 4.49 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 128061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128061 -12.456233 -12.456233 13.556435 -1.9595025 -0.49679101 43.125599 -12.456233 0 128100 -12.457145 -12.457145 -1.1691131 -0.8862167 -0.65921619 -1.9619065 -12.457145 0 128200 -12.457216 -12.457216 0.011488705 0.012519987 0.01568475 0.0062613794 -12.457216 0 128300 -12.457217 -12.457217 0.01428498 0.016088998 0.0046137459 0.022152198 -12.457217 0 128400 -12.457217 -12.457217 0.0045518117 0.0020047923 0.0011054199 0.010545223 -12.457217 0 128500 -12.457217 -12.457217 0.00013847754 0.0018868017 -0.00033966256 -0.0011317066 -12.457217 0 128600 -12.457217 -12.457217 -3.5469418e-05 -4.7676969e-05 -4.1936274e-05 -1.6795011e-05 -12.457217 0 128685 -12.457217 -12.457217 -1.4334723e-06 -1.2901488e-06 1.4105225e-06 -4.4207906e-06 -12.457217 0 Loop time of 2.71573 on 1 procs for 624 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 = -12.4562325153 -12.457216575 -12.457216575 Force two-norm initial, final = 0.144473 1.82179e-08 Force max component initial, final = 0.141563 1.45112e-08 Final line search alpha, max atom move = 1 1.45112e-08 Iterations, force evaluations = 624 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5272 | 2.5272 | 2.5272 | 0.0 | 93.06 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 0.84 Comm | 0.054092 | 0.054092 | 0.054092 | 0.0 | 1.99 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.04 Other | | 0.1102 | | | 4.06 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 128685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128685 -12.4498 -12.4498 11.555486 -2.4358873 -0.34211887 37.444464 -12.4498 0 128700 -12.450416 -12.450416 -1.5428071 -12.417655 -0.48698472 8.2762184 -12.450416 0 128800 -12.450531 -12.450531 -0.093973586 -0.03283893 -0.26993938 0.020857546 -12.450531 0 128900 -12.450533 -12.450533 0.029105183 0.15121427 0.023957282 -0.087856001 -12.450533 0 129000 -12.450534 -12.450534 0.047861731 -0.11417547 0.011239222 0.24652144 -12.450534 0 129100 -12.450536 -12.450536 -0.037632392 -0.015692562 -0.058251755 -0.038952858 -12.450536 0 129200 -12.450536 -12.450536 -0.00037122536 0.0024417079 -0.0026226781 -0.00093270583 -12.450536 0 129300 -12.450536 -12.450536 0.0017385521 -0.0010436379 0.0037269547 0.0025323394 -12.450536 0 129400 -12.450536 -12.450536 0.002722114 0.0018067371 0.0055837594 0.00077584542 -12.450536 0 129500 -12.450536 -12.450536 -3.0107511e-05 3.6089669e-07 -4.3029737e-05 -4.7653692e-05 -12.450536 0 129600 -12.450536 -12.450536 -2.8768016e-06 -1.0371453e-06 -5.3761478e-06 -2.2171117e-06 -12.450536 0 129700 -12.450536 -12.450536 2.2647504e-10 -8.6225657e-10 3.2886916e-10 1.2128125e-09 -12.450536 0 129800 -12.450536 -12.450536 -2.5123303e-09 -3.4375019e-09 -2.049254e-09 -2.0502349e-09 -12.450536 0 129900 -12.450536 -12.450536 -8.5492215e-11 4.9352551e-11 3.5915772e-11 -3.4174497e-10 -12.450536 0 130000 -12.450536 -12.450536 -2.4578422e-10 -3.6940169e-10 1.3112098e-10 -4.9907196e-10 -12.450536 0 130005 -12.450536 -12.450536 1.8635515e-10 2.6221667e-10 -4.3376936e-11 3.4022572e-10 -12.450536 0 Loop time of 5.74518 on 1 procs for 1320 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 = -12.4498002869 -12.4505357291 -12.4505357291 Force two-norm initial, final = 0.125586 3.0846e-12 Force max component initial, final = 0.122981 1.1174e-12 Final line search alpha, max atom move = 1 1.1174e-12 Iterations, force evaluations = 1320 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2514 | 5.2514 | 5.2514 | 0.0 | 91.41 Neigh | 0.037616 | 0.037616 | 0.037616 | 0.0 | 0.65 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 1.95 Output | 0.016271 | 0.016271 | 0.016271 | 0.0 | 0.28 Modify | 0.0023377 | 0.0023377 | 0.0023377 | 0.0 | 0.04 Other | | 0.3254 | | | 5.66 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 130005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130005 -12.4444 -12.4444 10.274174 -1.9475365 0.097884103 32.672173 -12.4444 0 130100 -12.444942 -12.444942 1.6969426 2.4157484 0.593604 2.0814752 -12.444942 0 130200 -12.44495 -12.44495 0.0075136496 -0.013588279 0.036446697 -0.00031746939 -12.44495 0 130300 -12.44495 -12.44495 -0.077854043 -0.0018849926 -0.037192931 -0.19448421 -12.44495 0 130400 -12.44495 -12.44495 0.0040524527 0.0034700322 0.0050262854 0.0036610406 -12.44495 0 130500 -12.44495 -12.44495 -0.0018248964 -0.0030363585 0.0017924581 -0.0042307888 -12.44495 0 130600 -12.44495 -12.44495 -3.1405468e-06 1.0695714e-06 -1.3023806e-05 2.5325937e-06 -12.44495 0 130608 -12.44495 -12.44495 -1.4253919e-06 4.3768559e-06 -2.9343771e-06 -5.7186543e-06 -12.44495 0 Loop time of 2.63672 on 1 procs for 603 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 = -12.4444001361 -12.4449503131 -12.4449503131 Force two-norm initial, final = 0.109468 3.01478e-08 Force max component initial, final = 0.107356 1.87907e-08 Final line search alpha, max atom move = 1 1.87907e-08 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3816 | 2.3816 | 2.3816 | 0.0 | 90.32 Neigh | 0.025683 | 0.025683 | 0.025683 | 0.0 | 0.97 Comm | 0.077057 | 0.077057 | 0.077057 | 0.0 | 2.92 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.04 Other | | 0.1511 | | | 5.73 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 130608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130608 -12.44002 -12.44002 8.3635826 -1.8761058 0.11983156 26.847022 -12.44002 0 130700 -12.440393 -12.440393 -0.24520027 -0.039247155 -0.24714873 -0.44920493 -12.440393 0 130800 -12.440395 -12.440395 -0.023221212 -0.078264148 -0.034982909 0.043583421 -12.440395 0 130900 -12.440395 -12.440395 -0.020449352 0.016986668 -0.084744482 0.0064097573 -12.440395 0 131000 -12.440396 -12.440396 0.010512787 0.012962452 0.012357322 0.0062185876 -12.440396 0 131100 -12.440396 -12.440396 -0.00065858265 -0.0010745537 -0.00055090143 -0.00035029279 -12.440396 0 131200 -12.440396 -12.440396 -0.0011602115 -0.0011753234 -0.0010747738 -0.0012305372 -12.440396 0 131300 -12.440396 -12.440396 -5.0870155e-06 -1.4063227e-05 4.0170743e-06 -5.2148942e-06 -12.440396 0 131319 -12.440396 -12.440396 4.9559785e-08 -8.3709802e-06 5.4862728e-06 3.0333867e-06 -12.440396 0 Loop time of 3.08595 on 1 procs for 711 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4400199264 -12.4403957432 -12.4403957432 Force two-norm initial, final = 0.0900146 4.07657e-08 Force max component initial, final = 0.0882531 2.75283e-08 Final line search alpha, max atom move = 0.5 1.37641e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8481 | 2.8481 | 2.8481 | 0.0 | 92.29 Neigh | 0.011144 | 0.011144 | 0.011144 | 0.0 | 0.36 Comm | 0.038419 | 0.038419 | 0.038419 | 0.0 | 1.24 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.013551 | 0.013551 | 0.013551 | 0.0 | 0.44 Other | | 0.1745 | | | 5.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 131319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131319 -12.436579 -12.436579 6.5504874 -1.6435711 0.11138512 21.183648 -12.436579 0 131400 -12.436813 -12.436813 -0.0010536694 -0.01370083 0.080009955 -0.069470133 -12.436813 0 131500 -12.436816 -12.436816 0.019762387 0.041112757 0.003713013 0.014461389 -12.436816 0 131600 -12.436816 -12.436816 0.0071001231 0.048641392 -0.031849175 0.004508153 -12.436816 0 131700 -12.436816 -12.436816 -0.0034790746 -0.0079196782 0.0022928278 -0.0048103734 -12.436816 0 131800 -12.436816 -12.436816 0.0013681936 0.0012011304 0.0016971498 0.0012063004 -12.436816 0 131900 -12.436816 -12.436816 -8.2858281e-05 -7.5538767e-05 -0.00017140031 -1.6357692e-06 -12.436816 0 132000 -12.436816 -12.436816 -5.9059758e-07 1.0344959e-05 -5.1044893e-06 -7.0122621e-06 -12.436816 0 132025 -12.436816 -12.436816 -2.9824878e-10 1.3494734e-08 -7.8336796e-09 -6.5558012e-09 -12.436816 0 Loop time of 3.01644 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4365786715 -12.4368158632 -12.4368158632 Force two-norm initial, final = 0.0710696 3.5709e-09 Force max component initial, final = 0.0696609 7.90349e-10 Final line search alpha, max atom move = 0.5 3.95174e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8779 | 2.8779 | 2.8779 | 0.0 | 95.41 Neigh | 0.0059721 | 0.0059721 | 0.0059721 | 0.0 | 0.20 Comm | 0.050513 | 0.050513 | 0.050513 | 0.0 | 1.67 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.04 Other | | 0.08058 | | | 2.67 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 132025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132025 -12.434025 -12.434025 4.8368583 -1.3050901 0.086357763 15.729307 -12.434025 0 132100 -12.434156 -12.434156 0.031316107 0.059012901 0.16967751 -0.13474209 -12.434156 0 132200 -12.434158 -12.434158 0.028776274 0.027559469 0.0016057247 0.057163627 -12.434158 0 132300 -12.434158 -12.434158 -0.071449289 -0.026709619 -0.14894519 -0.038693053 -12.434158 0 132400 -12.434158 -12.434158 0.016518277 0.082185606 0.040692868 -0.073323643 -12.434158 0 132500 -12.434158 -12.434158 0.0053628463 0.0047765511 -0.0021329617 0.013444949 -12.434158 0 132600 -12.434158 -12.434158 0.00019914751 0.00022233597 5.3932488e-05 0.00032117408 -12.434158 0 132700 -12.434158 -12.434158 0.00018312495 6.102841e-05 0.00016709409 0.00032125236 -12.434158 0 132736 -12.434158 -12.434158 4.6194761e-08 -1.1139504e-05 1.0533439e-05 7.446492e-07 -12.434158 0 Loop time of 3.02767 on 1 procs for 711 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4340252559 -12.4341580164 -12.4341580164 Force two-norm initial, final = 0.0527958 1.23137e-07 Force max component initial, final = 0.0517395 3.66505e-08 Final line search alpha, max atom move = 0.5 1.83253e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8052 | 2.8052 | 2.8052 | 0.0 | 92.65 Neigh | 0.0056059 | 0.0056059 | 0.0056059 | 0.0 | 0.19 Comm | 0.064167 | 0.064167 | 0.064167 | 0.0 | 2.12 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.05 Other | | 0.151 | | | 4.99 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 132736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132736 -12.432319 -12.432319 3.2130763 -0.90226106 0.052807453 10.488683 -12.432319 0 132800 -12.432378 -12.432378 0.15094618 0.54767601 -0.15408884 0.059251384 -12.432378 0 132900 -12.432379 -12.432379 -0.021085633 0.0056562557 0.021042659 -0.089955814 -12.432379 0 133000 -12.432379 -12.432379 -0.043179654 -0.058386303 -0.039281112 -0.031871547 -12.432379 0 133100 -12.432379 -12.432379 -0.046557491 -0.080705502 -0.017463995 -0.041502976 -12.432379 0 133200 -12.432379 -12.432379 0.052876324 0.030798701 0.045511856 0.082318414 -12.432379 0 133300 -12.432379 -12.432379 -0.012856343 -0.0036093681 -0.023807211 -0.01115245 -12.432379 0 133400 -12.432379 -12.432379 0.0093516599 0.011626722 0.010467218 0.0059610406 -12.432379 0 133500 -12.432379 -12.432379 0.00014983166 0.00034731154 -0.00011411627 0.00021629971 -12.432379 0 133600 -12.432379 -12.432379 -0.00038299914 -0.0017361816 -0.000408871 0.0009960552 -12.432379 0 133700 -12.432379 -12.432379 -1.3826882e-05 -2.5471282e-05 -6.9317855e-06 -9.077578e-06 -12.432379 0 133800 -12.432379 -12.432379 -1.07005e-07 -3.43877e-08 -2.9392426e-07 7.2969686e-09 -12.432379 0 133834 -12.432379 -12.432379 5.0161285e-08 1.892895e-08 3.212773e-08 9.9427176e-08 -12.432379 0 Loop time of 4.75362 on 1 procs for 1098 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4323191972 -12.4323791936 -12.4323791936 Force two-norm initial, final = 0.0352159 4.34805e-10 Force max component initial, final = 0.0345087 3.27125e-10 Final line search alpha, max atom move = 0.5 1.63563e-10 Iterations, force evaluations = 1098 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4075 | 4.4075 | 4.4075 | 0.0 | 92.72 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.41 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 2.26 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.04 Other | | 0.2169 | | | 4.56 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 133834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133834 -12.431433 -12.431433 1.6642467 -0.46674506 0.01528563 5.4441994 -12.431433 0 133900 -12.431449 -12.431449 -0.19292784 -0.046007301 -0.22380831 -0.3089679 -12.431449 0 134000 -12.431449 -12.431449 -0.014374719 -0.033807078 0.0014810756 -0.010798154 -12.431449 0 134100 -12.431449 -12.431449 -0.033179404 -0.0020883217 -0.064227365 -0.033222525 -12.431449 0 134200 -12.431449 -12.431449 -0.017269639 -0.062834853 0.048098202 -0.037072266 -12.431449 0 134270 -12.431449 -12.431449 0.00018646036 0.00055953162 0.00021197824 -0.00021212878 -12.431449 0 Loop time of 1.91462 on 1 procs for 436 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 = -12.4314325703 -12.4314490134 -12.4314490134 Force two-norm initial, final = 0.0182791 2.84884e-06 Force max component initial, final = 0.0179145 1.84133e-06 Final line search alpha, max atom move = 1 1.84133e-06 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7456 | 1.7456 | 1.7456 | 0.0 | 91.17 Neigh | 0.0029528 | 0.0029528 | 0.0029528 | 0.0 | 0.15 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 2.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.04 Other | | 0.1224 | | | 6.39 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 134270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134270 -12.431351 -12.431351 0.17371177 -0.023078187 -0.02330938 0.56752288 -12.431351 0 134300 -12.431351 -12.431351 0.001063891 0.0053197932 0.0028767496 -0.0050048699 -12.431351 0 134400 -12.431351 -12.431351 -0.016264835 -0.013123047 -0.011272282 -0.024399174 -12.431351 0 134500 -12.431351 -12.431351 -0.0051647805 -0.0081663895 -0.0099850656 0.0026571136 -12.431351 0 134600 -12.431351 -12.431351 0.00019406312 -0.0041846242 0.0019027482 0.0028640654 -12.431351 0 134700 -12.431351 -12.431351 -1.7681364e-05 -2.6633973e-05 -1.5439268e-05 -1.0970852e-05 -12.431351 0 134768 -12.431351 -12.431351 4.5408263e-06 1.6951817e-05 1.2478776e-05 -1.5808115e-05 -12.431351 0 Loop time of 2.06844 on 1 procs for 498 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 = -12.4313508811 -12.4313510635 -12.4313510635 Force two-norm initial, final = 0.00190199 1.05501e-07 Force max component initial, final = 0.00186762 5.5786e-08 Final line search alpha, max atom move = 1 5.5786e-08 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9388 | 1.9388 | 1.9388 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033205 | 0.033205 | 0.033205 | 0.0 | 1.61 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.05 Other | | 0.09528 | | | 4.61 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 134768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134768 -12.432073 -12.432073 -1.2761261 0.40605343 -0.061890387 -4.1725413 -12.432073 0 134800 -12.432083 -12.432083 -0.04860548 -0.025457779 -0.072409435 -0.047949227 -12.432083 0 134900 -12.432083 -12.432083 0.08517613 -0.020815619 0.11340953 0.16293447 -12.432083 0 135000 -12.432083 -12.432083 -0.045275081 -0.051517271 -0.0033515113 -0.080956459 -12.432083 0 135100 -12.432083 -12.432083 0.040107887 0.050380033 -0.01684203 0.086785658 -12.432083 0 135200 -12.432083 -12.432083 -0.0023613779 -0.0047393098 -0.0020449669 -0.00029985708 -12.432083 0 135300 -12.432083 -12.432083 0.00035656735 0.0010953004 0.0027228441 -0.0027484424 -12.432083 0 135400 -12.432083 -12.432083 0.00056444303 0.0026760517 -0.0013846083 0.00040188569 -12.432083 0 135500 -12.432083 -12.432083 0.00042395802 -0.00029305724 -0.0003437905 0.0019087218 -12.432083 0 135600 -12.432083 -12.432083 0.0021054157 0.0015613959 0.0013639927 0.0033908585 -12.432083 0 135700 -12.432083 -12.432083 0.00021684657 0.00025268006 0.00026931977 0.00012853989 -12.432083 0 135800 -12.432083 -12.432083 2.9600742e-05 4.2972561e-05 4.5875391e-05 -4.5727642e-08 -12.432083 0 135823 -12.432083 -12.432083 -2.9093906e-06 -4.3289868e-06 -4.5447955e-06 1.4561055e-07 -12.432083 0 Loop time of 4.38891 on 1 procs for 1055 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4320733958 -12.4320834111 -12.4320834111 Force two-norm initial, final = 0.0140254 2.66245e-08 Force max component initial, final = 0.0137312 1.49554e-08 Final line search alpha, max atom move = 0.5 7.47772e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1164 | 4.1164 | 4.1164 | 0.0 | 93.79 Neigh | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.02 Comm | 0.065269 | 0.065269 | 0.065269 | 0.0 | 1.49 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.04 Other | | 0.2042 | | | 4.65 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 135823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135823 -12.433613 -12.433613 -2.7009644 0.80309497 -0.098333014 -8.807655 -12.433613 0 135900 -12.433658 -12.433658 -0.22633962 -0.29474297 -0.1038729 -0.28040301 -12.433658 0 136000 -12.433659 -12.433659 0.0012698363 0.001021074 -0.0016514387 0.0044398735 -12.433659 0 136100 -12.433659 -12.433659 0.00091470235 0.00040245557 0.00059644166 0.0017452098 -12.433659 0 136181 -12.433659 -12.433659 -7.4750537e-08 -2.7875445e-06 -3.3071958e-06 5.8704887e-06 -12.433659 0 Loop time of 1.59631 on 1 procs for 358 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4336131478 -12.4336586416 -12.4336586416 Force two-norm initial, final = 0.0295875 8.2545e-08 Force max component initial, final = 0.0289829 1.93177e-08 Final line search alpha, max atom move = 0.5 9.65884e-09 Iterations, force evaluations = 358 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 94.81 Neigh | 0.0038121 | 0.0038121 | 0.0038121 | 0.0 | 0.24 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.05 Other | | 0.06496 | | | 4.07 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 136181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136181 -12.435997 -12.435997 -4.1156141 1.148301 -0.13079009 -13.364353 -12.435997 0 136200 -12.436087 -12.436087 -2.1574882 -2.7474503 -1.8857909 -1.8392233 -12.436087 0 136300 -12.436103 -12.436103 -0.016214285 0.10563734 0.0019375971 -0.15621779 -12.436103 0 136400 -12.436103 -12.436103 -0.0033327143 0.079226337 -0.0059393045 -0.083285176 -12.436103 0 136500 -12.436103 -12.436103 -0.011359395 0.00014620954 -0.032075541 -0.0021488542 -12.436103 0 136600 -12.436103 -12.436103 -0.00040085546 0.0011340159 -0.00091995406 -0.0014166282 -12.436103 0 136700 -12.436103 -12.436103 -1.3640911e-05 -5.4618826e-05 0.0001332025 -0.00011950641 -12.436103 0 136735 -12.436103 -12.436103 5.3841036e-08 -6.7411586e-07 1.9534692e-07 6.4029205e-07 -12.436103 0 Loop time of 2.48012 on 1 procs for 554 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 = -12.4359966085 -12.4361034607 -12.4361034607 Force two-norm initial, final = 0.0448729 5.23865e-09 Force max component initial, final = 0.0439717 2.21751e-09 Final line search alpha, max atom move = 1 2.21751e-09 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3208 | 2.3208 | 2.3208 | 0.0 | 93.58 Neigh | 0.0053701 | 0.0053701 | 0.0053701 | 0.0 | 0.22 Comm | 0.054347 | 0.054347 | 0.054347 | 0.0 | 2.19 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.04 Other | | 0.09829 | | | 3.96 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 136735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136735 -12.439263 -12.439263 -5.5321154 1.4204468 -0.15602093 -17.860772 -12.439263 0 136800 -12.439453 -12.439453 0.66934147 0.71805492 0.67098792 0.61898157 -12.439453 0 136900 -12.439457 -12.439457 0.033253876 0.067239863 0.060417093 -0.027895328 -12.439457 0 137000 -12.439457 -12.439457 -0.019522428 -0.01361727 0.024656442 -0.069606457 -12.439457 0 137100 -12.439458 -12.439458 0.0018618695 0.0057607907 0.011267694 -0.011442877 -12.439458 0 137200 -12.439458 -12.439458 -0.015451028 -0.0086118537 -0.029888531 -0.0078526987 -12.439458 0 137300 -12.439458 -12.439458 -0.0078383068 -0.013892184 -0.0032959863 -0.0063267498 -12.439458 0 137400 -12.439458 -12.439458 -0.001636206 -0.00037194036 -0.0016264578 -0.0029102198 -12.439458 0 137405 -12.439458 -12.439458 0.00060685065 0.00044197249 0.0009424531 0.00043612635 -12.439458 0 Loop time of 2.93707 on 1 procs for 670 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 = -12.4392627525 -12.4394575828 -12.4394575828 Force two-norm initial, final = 0.0599369 3.83512e-06 Force max component initial, final = 0.0587541 3.09951e-06 Final line search alpha, max atom move = 1 3.09951e-06 Iterations, force evaluations = 670 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7447 | 2.7447 | 2.7447 | 0.0 | 93.45 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.89 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 1.29 Output | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.51 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.05 Other | | 0.1118 | | | 3.81 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 137405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137405 -12.443461 -12.443461 -6.957514 1.5947979 -0.16754696 -22.299793 -12.443461 0 137500 -12.44377 -12.44377 0.068709587 0.18347742 0.13596353 -0.11331219 -12.44377 0 137600 -12.443771 -12.443771 -0.055982527 0.070490861 -0.19079769 -0.047640751 -12.443771 0 137700 -12.443771 -12.443771 0.0081454731 -0.0065290561 0.012338318 0.018627157 -12.443771 0 137800 -12.443771 -12.443771 0.00058815254 -0.0023614498 0.003856888 0.00026901942 -12.443771 0 137900 -12.443771 -12.443771 0.00053793372 0.00041088324 0.0010235232 0.00017939475 -12.443771 0 138000 -12.443771 -12.443771 0.0001343664 0.0001405041 7.3520326e-05 0.00018907477 -12.443771 0 138047 -12.443771 -12.443771 9.7293353e-06 -0.00037209369 0.00043831247 -3.7030774e-05 -12.443771 0 Loop time of 2.78945 on 1 procs for 642 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 = -12.4434609002 -12.4437712226 -12.4437712226 Force two-norm initial, final = 0.0747853 1.89995e-06 Force max component initial, final = 0.0733367 1.44103e-06 Final line search alpha, max atom move = 1 1.44103e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6048 | 2.6048 | 2.6048 | 0.0 | 93.38 Neigh | 0.026353 | 0.026353 | 0.026353 | 0.0 | 0.94 Comm | 0.049843 | 0.049843 | 0.049843 | 0.0 | 1.79 Output | 0.01596 | 0.01596 | 0.01596 | 0.0 | 0.57 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.05 Other | | 0.09124 | | | 3.27 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 138047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138047 -12.448679 -12.448679 -7.7365356 2.5232829 -0.058342012 -25.674548 -12.448679 0 138100 -12.449101 -12.449101 -0.057859283 0.060880662 -0.40561161 0.1711531 -12.449101 0 138200 -12.449112 -12.449112 0.024298353 -0.097678033 0.20775799 -0.037184899 -12.449112 0 138300 -12.449113 -12.449113 -0.053302656 -0.16182642 0.023032991 -0.021114541 -12.449113 0 138400 -12.449113 -12.449113 0.068627367 1.1902932 -0.040222229 -0.94418889 -12.449113 0 138500 -12.449115 -12.449115 -0.030072354 -0.032490776 -0.068976077 0.01124979 -12.449115 0 138600 -12.449115 -12.449115 -0.0021428664 0.0032910778 0.011643424 -0.021363101 -12.449115 0 138700 -12.449115 -12.449115 0.0049091066 0.001896221 0.0056758253 0.0071552736 -12.449115 0 138800 -12.449115 -12.449115 4.1616879e-05 -9.7302826e-06 0.00018193039 -4.7349468e-05 -12.449115 0 138900 -12.449115 -12.449115 -3.3594474e-05 -1.0810272e-05 -7.0737124e-05 -1.9236026e-05 -12.449115 0 138979 -12.449115 -12.449115 9.4039113e-08 -4.7381289e-07 4.1236834e-07 3.4356189e-07 -12.449115 0 Loop time of 3.95412 on 1 procs for 932 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4486785963 -12.4491147324 -12.4491147324 Force two-norm initial, final = 0.0863672 4.03505e-09 Force max component initial, final = 0.0844065 1.557e-09 Final line search alpha, max atom move = 1 1.557e-09 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6598 | 3.6598 | 3.6598 | 0.0 | 92.56 Neigh | 0.014839 | 0.014839 | 0.014839 | 0.0 | 0.38 Comm | 0.063547 | 0.063547 | 0.063547 | 0.0 | 1.61 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.04 Other | | 0.214 | | | 5.41 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 138979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138979 -12.454942 -12.454942 -9.1667223 2.4220221 -0.056371724 -29.865817 -12.454942 0 139000 -12.455462 -12.455462 0.65552087 0.70726138 2.8692257 -1.6099245 -12.455462 0 139100 -12.455548 -12.455548 -0.090915658 -0.11280718 -0.039624724 -0.12031508 -12.455548 0 139200 -12.45555 -12.45555 0.10946576 0.026201823 0.11946993 0.18272552 -12.45555 0 139300 -12.45555 -12.45555 -0.011844246 -0.0079971909 -0.011173019 -0.016362526 -12.45555 0 139400 -12.45555 -12.45555 0.00012010783 0.00025896917 -0.0012929205 0.0013942748 -12.45555 0 139500 -12.45555 -12.45555 9.9861848e-05 0.00012685189 0.00010619763 6.6536018e-05 -12.45555 0 139600 -12.45555 -12.45555 -3.349426e-07 -2.7381691e-07 -2.622028e-07 -4.6880808e-07 -12.45555 0 139601 -12.45555 -12.45555 3.2639526e-07 2.9688851e-07 5.4122728e-07 1.4106997e-07 -12.45555 0 Loop time of 2.75657 on 1 procs for 622 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 = -12.4549416301 -12.4555504949 -12.4555504949 Force two-norm initial, final = 0.100297 2.72892e-09 Force max component initial, final = 0.0981479 1.77789e-09 Final line search alpha, max atom move = 1 1.77789e-09 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4979 | 2.4979 | 2.4979 | 0.0 | 90.61 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 1.31 Comm | 0.022911 | 0.022911 | 0.022911 | 0.0 | 0.83 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.05 Other | | 0.1982 | | | 7.19 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 139601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139601 -12.46232 -12.46232 -10.585268 2.0669533 0.051262788 -33.87402 -12.46232 0 139700 -12.463102 -12.463102 1.3900807 0.96861432 1.9714267 1.2302011 -12.463102 0 139800 -12.463108 -12.463108 0.047799118 -0.024373849 0.0089969277 0.15877428 -12.463108 0 139900 -12.463109 -12.463109 -0.065377821 -0.049235078 -0.067779431 -0.079118955 -12.463109 0 140000 -12.463109 -12.463109 0.00074572436 0.0021643849 0.0011716366 -0.0010988484 -12.463109 0 140100 -12.463109 -12.463109 0.00017108681 0.0006662541 0.00034116205 -0.00049415572 -12.463109 0 140200 -12.463109 -12.463109 6.6580375e-05 0.00034054278 0.00018374261 -0.00032454426 -12.463109 0 140243 -12.463109 -12.463109 -9.2282256e-06 -7.8976975e-05 3.1926341e-05 1.9365957e-05 -12.463109 0 Loop time of 2.89739 on 1 procs for 642 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 = -12.4623199729 -12.4631085251 -12.4631085251 Force two-norm initial, final = 0.113582 3.96818e-07 Force max component initial, final = 0.111267 2.59264e-07 Final line search alpha, max atom move = 1 2.59264e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.72 | 2.72 | 2.72 | 0.0 | 93.88 Neigh | 0.01988 | 0.01988 | 0.01988 | 0.0 | 0.69 Comm | 0.037184 | 0.037184 | 0.037184 | 0.0 | 1.28 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.04 Other | | 0.1188 | | | 4.10 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 140243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140243 -12.470803 -12.470803 -12.903388 0.13092435 0.31110149 -39.152189 -12.470803 0 140300 -12.47181 -12.47181 0.5806654 0.33385843 0.83525388 0.5728839 -12.47181 0 140400 -12.47185 -12.47185 0.029591088 0.021923946 0.11044693 -0.04359761 -12.47185 0 140500 -12.47185 -12.47185 0.022928874 -0.024807947 0.079237991 0.014356577 -12.47185 0 140600 -12.47185 -12.47185 0.030473273 0.031286307 0.026109535 0.034023976 -12.47185 0 140700 -12.47185 -12.47185 0.0061069257 0.0071483335 0.0091331641 0.0020392793 -12.47185 0 140800 -12.47185 -12.47185 0.00053553839 -0.012166097 -0.0015402068 0.015312919 -12.47185 0 140900 -12.47185 -12.47185 -0.0035819959 -0.0018765256 -0.0043750163 -0.0044944457 -12.47185 0 141000 -12.47185 -12.47185 0.00043990599 0.00074033255 8.7134079e-05 0.00049225133 -12.47185 0 141042 -12.47185 -12.47185 0.00013566108 0.00062793233 -6.1843276e-05 -0.0001591058 -12.47185 0 Loop time of 2.40119 on 1 procs for 799 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 = -12.4708026412 -12.4718504412 -12.4718504412 Force two-norm initial, final = 0.130853 2.14036e-06 Force max component initial, final = 0.12854 2.06014e-06 Final line search alpha, max atom move = 1 2.06014e-06 Iterations, force evaluations = 799 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.189 | 2.189 | 2.189 | 0.0 | 91.16 Neigh | 0.036518 | 0.036518 | 0.036518 | 0.0 | 1.52 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 1.08 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.06 Other | | 0.148 | | | 6.16 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 141042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141042 -12.480493 -12.480493 -14.116765 -1.530409 0.50020729 -41.320092 -12.480493 0 141100 -12.481639 -12.481639 0.16265735 0.38849464 0.2392327 -0.13975529 -12.481639 0 141200 -12.481682 -12.481682 -0.039355856 -0.14697339 0.019780172 0.0091256493 -12.481682 0 141300 -12.481682 -12.481682 -0.021772566 -0.046660992 -0.07203494 0.053378232 -12.481682 0 141400 -12.481682 -12.481682 -0.0040336648 0.014738592 0.0033513001 -0.030190886 -12.481682 0 141500 -12.481682 -12.481682 0.0018996298 -0.0090250084 0.0048133962 0.0099105017 -12.481682 0 141600 -12.481682 -12.481682 0.0010561841 0.0043292864 0.0029824458 -0.0041431798 -12.481682 0 141700 -12.481682 -12.481682 -0.00060398563 3.4538245e-05 -0.0017631553 -8.3339859e-05 -12.481682 0 141800 -12.481682 -12.481682 -0.0011392467 -0.00029630343 -0.0018514525 -0.0012699841 -12.481682 0 141900 -12.481682 -12.481682 0.00027002146 -0.0008996972 0.0011112441 0.0005985175 -12.481682 0 142000 -12.481682 -12.481682 0.00019133995 0.00071532661 -4.431762e-05 -9.6989131e-05 -12.481682 0 142049 -12.481682 -12.481682 0.00050844265 0.00018276309 0.0011719024 0.00017066245 -12.481682 0 Loop time of 2.68878 on 1 procs for 1007 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4804934528 -12.4816821129 -12.4816821129 Force two-norm initial, final = 0.138276 4.06273e-06 Force max component initial, final = 0.135572 3.84285e-06 Final line search alpha, max atom move = 1 3.84285e-06 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.485 | 2.485 | 2.485 | 0.0 | 92.42 Neigh | 0.036617 | 0.036617 | 0.036617 | 0.0 | 1.36 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 1.69 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.05 Other | | 0.1201 | | | 4.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 142049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142049 -12.490868 -12.490868 -14.071616 -1.4115419 1.3354945 -42.138802 -12.490868 0 142100 -12.492072 -12.492072 -0.80639744 -1.3242189 -1.0305544 -0.064419013 -12.492072 0 142200 -12.492124 -12.492124 -0.020379444 0.64969513 -0.69057139 -0.020262072 -12.492124 0 142300 -12.492129 -12.492129 0.0097193779 -0.2197662 0.075504796 0.17341954 -12.492129 0 142400 -12.49213 -12.49213 -0.096832211 -0.077353506 -0.12959621 -0.083546914 -12.49213 0 142500 -12.492131 -12.492131 -0.015643886 -0.0063315761 -0.011633457 -0.028966625 -12.492131 0 142600 -12.492131 -12.492131 -0.007048156 -0.004740821 -0.013655585 -0.0027480617 -12.492131 0 142700 -12.492131 -12.492131 0.00060851627 0.00020528617 0.0014386439 0.00018161871 -12.492131 0 142761 -12.492131 -12.492131 3.6704439e-05 6.4442798e-05 8.2799281e-05 -3.7128762e-05 -12.492131 0 Loop time of 1.8979 on 1 procs for 712 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4908676618 -12.4921312537 -12.4921312537 Force two-norm initial, final = 0.141061 4.70385e-07 Force max component initial, final = 0.138172 2.71344e-07 Final line search alpha, max atom move = 0.5 1.35672e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7978 | 1.7978 | 1.7978 | 0.0 | 94.72 Neigh | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.94 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 1.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.06 Other | | 0.0608 | | | 3.20 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 142761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142761 -12.501303 -12.501303 -14.198195 -3.9736794 2.2065277 -40.827435 -12.501303 0 142800 -12.502427 -12.502427 0.42391441 0.40364499 0.62370935 0.24438889 -12.502427 0 142900 -12.502494 -12.502494 -0.50707316 0.54531292 -1.1421441 -0.92438829 -12.502494 0 143000 -12.502504 -12.502504 0.080080186 0.6444295 -0.29251876 -0.11167018 -12.502504 0 143100 -12.502507 -12.502507 -0.21060712 0.067497521 -0.44412638 -0.25519249 -12.502507 0 143200 -12.502508 -12.502508 -0.0089505286 0.0053075805 -0.017807151 -0.014352016 -12.502508 0 143300 -12.502508 -12.502508 0.0060773782 0.027039414 -0.0085270365 -0.00028024288 -12.502508 0 143400 -12.502508 -12.502508 0.019608728 0.0025850251 0.025409562 0.030831599 -12.502508 0 143500 -12.502508 -12.502508 -0.036340797 -0.024993932 -0.033147144 -0.050881315 -12.502508 0 143600 -12.502508 -12.502508 -0.02223873 -0.013908098 -0.023217813 -0.029590278 -12.502508 0 143700 -12.502508 -12.502508 -0.0024048896 -0.0026930973 -0.00098041238 -0.003541159 -12.502508 0 143767 -12.502508 -12.502508 -0.00016961619 -0.00017469398 -0.00022085869 -0.00011329591 -12.502508 0 Loop time of 2.79251 on 1 procs for 1006 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 = -12.5013025357 -12.5025084395 -12.5025084395 Force two-norm initial, final = 0.137355 1.06875e-06 Force max component initial, final = 0.133791 7.23335e-07 Final line search alpha, max atom move = 1 7.23335e-07 Iterations, force evaluations = 1006 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6158 | 2.6158 | 2.6158 | 0.0 | 93.67 Neigh | 0.027533 | 0.027533 | 0.027533 | 0.0 | 0.99 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 1.51 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.05 Other | | 0.1051 | | | 3.76 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 143767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143767 -12.510844 -12.510844 -13.091422 -6.3152087 3.0639871 -36.023044 -12.510844 0 143800 -12.51172 -12.51172 -0.1378567 2.1732787 -1.8949612 -0.69188764 -12.51172 0 143900 -12.511802 -12.511802 0.029528055 -0.16809562 -0.03578922 0.292469 -12.511802 0 144000 -12.511803 -12.511803 -0.044986129 -0.14421908 -0.11393185 0.12319254 -12.511803 0 144100 -12.511805 -12.511805 0.1873536 0.1971702 0.23594505 0.12894554 -12.511805 0 144200 -12.511806 -12.511806 -0.0132443 -0.052353371 0.036603342 -0.023982871 -12.511806 0 144300 -12.511806 -12.511806 -0.0014708676 -0.0025171819 6.2843316e-05 -0.0019582643 -12.511806 0 144400 -12.511806 -12.511806 -0.0028621017 -0.0026920375 -0.0011889584 -0.0047053093 -12.511806 0 144408 -12.511806 -12.511806 -0.0003420845 -0.0015178281 0.0003376738 0.00015390084 -12.511806 0 Loop time of 1.60095 on 1 procs for 641 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 = -12.5108441051 -12.5118063522 -12.5118063522 Force two-norm initial, final = 0.122668 5.67031e-06 Force max component initial, final = 0.117979 4.96816e-06 Final line search alpha, max atom move = 1 4.96816e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5111 | 1.5111 | 1.5111 | 0.0 | 94.38 Neigh | 0.018871 | 0.018871 | 0.018871 | 0.0 | 1.18 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 1.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.05167 | | | 3.23 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 144408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144408 -12.518254 -12.518254 -9.7809158 -8.0932969 5.709915 -26.959366 -12.518254 0 144500 -12.518765 -12.518765 0.79026495 0.45121347 2.020681 -0.10109965 -12.518765 0 144600 -12.518773 -12.518773 -0.3242822 -0.59153703 0.032952435 -0.41426201 -12.518773 0 144700 -12.518775 -12.518775 0.018292842 -0.25693355 0.2914167 0.020395377 -12.518775 0 144800 -12.518777 -12.518777 0.011754661 0.0098714525 0.012977987 0.012414545 -12.518777 0 144900 -12.518777 -12.518777 0.00061116107 0.0026537807 -0.0014488316 0.00062853411 -12.518777 0 145000 -12.518777 -12.518777 0.00057861385 0.00091075119 0.00022686251 0.00059822785 -12.518777 0 145100 -12.518777 -12.518777 3.3698817e-05 0.00010518853 -8.3212751e-06 4.2291967e-06 -12.518777 0 145114 -12.518777 -12.518777 -8.3227762e-08 -7.8754853e-06 -4.894774e-06 1.2520576e-05 -12.518777 0 Loop time of 2.41791 on 1 procs for 706 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5182541073 -12.5187773521 -12.5187773521 Force two-norm initial, final = 0.0958396 2.6026e-07 Force max component initial, final = 0.0882481 5.04958e-08 Final line search alpha, max atom move = 0.5 2.52479e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.283 | 2.283 | 2.283 | 0.0 | 94.42 Neigh | 0.0077429 | 0.0077429 | 0.0077429 | 0.0 | 0.32 Comm | 0.045722 | 0.045722 | 0.045722 | 0.0 | 1.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.04 Other | | 0.08035 | | | 3.32 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 145114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145114 -12.522269 -12.522269 -5.2934665 -9.5492532 7.9078918 -14.239038 -12.522269 0 145200 -12.522408 -12.522408 0.11764251 0.50784357 -0.40264172 0.24772567 -12.522408 0 145300 -12.522414 -12.522414 -0.14726499 -0.24005662 0.28411595 -0.4858543 -12.522414 0 145400 -12.522415 -12.522415 -0.082974381 -0.032225661 -0.25581526 0.03911778 -12.522415 0 145500 -12.522415 -12.522415 0.0033149059 0.0034022905 0.0038094118 0.0027330153 -12.522415 0 145600 -12.522415 -12.522415 0.0041159975 0.0064370467 -0.0022653443 0.0081762901 -12.522415 0 145700 -12.522415 -12.522415 8.8607455e-05 -0.00013066153 -0.00034865812 0.00074514202 -12.522415 0 145800 -12.522415 -12.522415 -9.1636205e-06 -7.2308582e-05 -6.7284221e-05 0.00011210194 -12.522415 0 145819 -12.522415 -12.522415 9.3532619e-08 3.2413313e-06 -7.2548198e-06 4.2940863e-06 -12.522415 0 Loop time of 1.72389 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.5222685917 -12.5224153932 -12.5224153932 Force two-norm initial, final = 0.0625759 3.21529e-08 Force max component initial, final = 0.0465936 2.37301e-08 Final line search alpha, max atom move = 0.5 1.1865e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5941 | 1.5941 | 1.5941 | 0.0 | 92.47 Neigh | 0.024649 | 0.024649 | 0.024649 | 0.0 | 1.43 Comm | 0.045011 | 0.045011 | 0.045011 | 0.0 | 2.61 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.07 Other | | 0.05869 | | | 3.40 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 145819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145819 -12.522569 -12.522569 -0.28559154 -10.055581 9.7278255 -0.52901934 -12.522569 0 145900 -12.522577 -12.522577 -0.0020010425 -0.0062087212 0.0026193337 -0.0024137399 -12.522577 0 146000 -12.522577 -12.522577 0.00057008098 0.00046184655 0.00086694955 0.00038144683 -12.522577 0 146100 -12.522577 -12.522577 0.00032414289 2.0918586e-05 0.00051102108 0.000440489 -12.522577 0 146165 -12.522577 -12.522577 -7.3177225e-05 -0.00032363507 -0.00017704808 0.00028115147 -12.522577 0 Loop time of 0.932311 on 1 procs for 346 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 = -12.5225693549 -12.5225773513 -12.5225773513 Force two-norm initial, final = 0.0458077 1.58039e-06 Force max component initial, final = 0.0328985 1.05907e-06 Final line search alpha, max atom move = 1 1.05907e-06 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8924 | 0.8924 | 0.8924 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094762 | 0.0094762 | 0.0094762 | 0.0 | 1.02 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.02983 | | | 3.20 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 146165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146165 -12.519201 -12.519201 5.0892816 0.98939472 0.5683641 13.710086 -12.519201 0 146200 -12.519316 -12.519316 0.082285964 0.036602723 0.18157718 0.02867799 -12.519316 0 146300 -12.51932 -12.51932 0.44068063 0.49897877 0.37436845 0.44869469 -12.51932 0 146400 -12.519322 -12.519322 -0.013776674 -0.15277944 0.14979592 -0.038346504 -12.519322 0 146500 -12.519322 -12.519322 0.036396601 0.07644322 0.0063995275 0.026347057 -12.519322 0 146600 -12.519322 -12.519322 -0.0087831323 -0.012445952 -0.011269323 -0.0026341216 -12.519322 0 146700 -12.519322 -12.519322 0.00021111888 0.00011101376 0.0001631897 0.00035915318 -12.519322 0 146800 -12.519322 -12.519322 -0.00053705778 -8.2839504e-05 -0.00037493197 -0.0011534019 -12.519322 0 146871 -12.519322 -12.519322 -7.8045816e-08 -5.8042831e-08 -7.8758308e-08 -9.7336308e-08 -12.519322 0 Loop time of 2.01195 on 1 procs for 706 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5192013187 -12.5193216975 -12.5193216975 Force two-norm initial, final = 0.0460281 1.8331e-08 Force max component initial, final = 0.0448544 3.64743e-09 Final line search alpha, max atom move = 0.5 1.82371e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 90.15 Neigh | 0.036588 | 0.036588 | 0.036588 | 0.0 | 1.82 Comm | 0.02992 | 0.02992 | 0.02992 | 0.0 | 1.49 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1306 | | | 6.49 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 11 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 : 146871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146871 -12.515976 -12.515976 5.3138258 -7.9376686 9.8873921 13.991754 -12.515976 0 146900 -12.516094 -12.516094 -0.058702118 -0.08963395 -0.48270471 0.39623231 -12.516094 0 147000 -12.516106 -12.516106 0.15267927 0.10831307 0.11549602 0.23422872 -12.516106 0 147100 -12.516106 -12.516106 -0.00038961641 2.7264652e-05 0.00036003702 -0.0015561509 -12.516106 0 147185 -12.516106 -12.516106 -0.00020906938 -0.00030727174 -0.00058759731 0.00026766091 -12.516106 0 Loop time of 0.647435 on 1 procs for 314 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 = -12.5159764358 -12.5161056987 -12.5161056987 Force two-norm initial, final = 0.0625548 2.35122e-06 Force max component initial, final = 0.0457831 1.92268e-06 Final line search alpha, max atom move = 1 1.92268e-06 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60789 | 0.60789 | 0.60789 | 0.0 | 93.89 Neigh | 0.0032091 | 0.0032091 | 0.0032091 | 0.0 | 0.50 Comm | 0.0089176 | 0.0089176 | 0.0089176 | 0.0 | 1.38 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.08 Other | | 0.02685 | | | 4.15 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 147185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147185 -12.511313 -12.511313 7.2232825 -7.8627206 9.5905956 19.941972 -12.511313 0 147200 -12.511514 -12.511514 0.75294241 1.5412524 -0.1904542 0.90802905 -12.511514 0 147300 -12.511561 -12.511561 0.010622702 0.04133311 -0.021725418 0.012260412 -12.511561 0 147400 -12.511561 -12.511561 -0.010272822 -0.011643904 -0.0077471332 -0.011427429 -12.511561 0 147500 -12.511561 -12.511561 -0.000518606 -0.0077648465 0.011073175 -0.0048641464 -12.511561 0 147600 -12.511561 -12.511561 0.0018360605 -0.0006631746 -0.001048434 0.0072197901 -12.511561 0 147700 -12.511561 -12.511561 0.00052346874 0.00052601694 0.00024625105 0.00079813825 -12.511561 0 147800 -12.511561 -12.511561 0.00019997547 0.00021303831 0.00027286642 0.00011402168 -12.511561 0 147900 -12.511561 -12.511561 8.033933e-07 -1.8358392e-06 1.1986646e-06 3.0473545e-06 -12.511561 0 148000 -12.511561 -12.511561 5.0117899e-08 8.8041574e-08 1.4514308e-07 -8.2830951e-08 -12.511561 0 148037 -12.511561 -12.511561 -1.5845822e-07 -2.7280078e-07 2.3616661e-08 -2.2619054e-07 -12.511561 0 Loop time of 2.65181 on 1 procs for 852 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 = -12.5113133762 -12.5115611864 -12.5115611864 Force two-norm initial, final = 0.0780949 1.19505e-09 Force max component initial, final = 0.065264 8.93179e-10 Final line search alpha, max atom move = 1 8.93179e-10 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4172 | 2.4172 | 2.4172 | 0.0 | 91.15 Neigh | 0.042379 | 0.042379 | 0.042379 | 0.0 | 1.60 Comm | 0.070102 | 0.070102 | 0.070102 | 0.0 | 2.64 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.05 Other | | 0.1205 | | | 4.54 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 148037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148037 -12.506356 -12.506356 7.5683979 -6.7850997 7.8615217 21.628772 -12.506356 0 148100 -12.506645 -12.506645 -0.92011744 -1.6367454 -0.78638663 -0.33722025 -12.506645 0 148200 -12.506654 -12.506654 -0.14929901 0.14148188 -0.36260228 -0.22677662 -12.506654 0 148300 -12.506654 -12.506654 0.024236341 -0.062383864 0.08382242 0.051270468 -12.506654 0 148400 -12.506654 -12.506654 -0.00088803976 0.0059680352 0.0011133789 -0.0097455334 -12.506654 0 148500 -12.506654 -12.506654 -0.0023650969 -0.0031720741 1.8237946e-05 -0.0039414546 -12.506654 0 148600 -12.506654 -12.506654 0.010790267 0.015846383 0.01589728 0.00062713816 -12.506654 0 148700 -12.506654 -12.506654 0.00027182777 4.7264889e-05 0.00054057406 0.00022764436 -12.506654 0 148800 -12.506654 -12.506654 -8.1732485e-05 0.00061079488 -0.00055199663 -0.0003039957 -12.506654 0 148896 -12.506654 -12.506654 5.6905896e-05 0.00064558142 -0.00035351059 -0.00012135314 -12.506654 0 Loop time of 3.04969 on 1 procs for 859 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5063555284 -12.5066540887 -12.5066540887 Force two-norm initial, final = 0.0799423 2.44681e-06 Force max component initial, final = 0.0708006 2.11422e-06 Final line search alpha, max atom move = 1 2.11422e-06 Iterations, force evaluations = 859 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.893 | 2.893 | 2.893 | 0.0 | 94.86 Neigh | 0.0087628 | 0.0087628 | 0.0087628 | 0.0 | 0.29 Comm | 0.024595 | 0.024595 | 0.024595 | 0.0 | 0.81 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.04 Other | | 0.1218 | | | 3.99 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 148896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148896 -12.501832 -12.501832 7.055132 -5.4342922 6.3936727 20.206016 -12.501832 0 148900 -12.501862 -12.501862 -9.3018751 -15.845195 -15.380757 3.3203266 -12.501862 0 149000 -12.502077 -12.502077 -0.27117814 -0.10980587 -0.014602448 -0.68912609 -12.502077 0 149100 -12.502078 -12.502078 0.077539739 0.10478297 0.050957803 0.076878442 -12.502078 0 149200 -12.502078 -12.502078 -0.01519253 -0.067024049 0.0069562297 0.014490229 -12.502078 0 149300 -12.502078 -12.502078 0.0023232764 0.0022599334 0.00093705169 0.0037728442 -12.502078 0 149400 -12.502078 -12.502078 6.9097706e-06 -1.128075e-05 5.8157255e-05 -2.6147194e-05 -12.502078 0 149500 -12.502078 -12.502078 8.0565323e-06 2.8519274e-05 -1.7901961e-07 -4.1706573e-06 -12.502078 0 149600 -12.502078 -12.502078 -5.3204397e-09 -7.9612746e-07 1.0178458e-07 6.7838156e-07 -12.502078 0 149641 -12.502078 -12.502078 -1.3580615e-07 9.9281308e-08 7.0423585e-08 -5.7712335e-07 -12.502078 0 Loop time of 2.84242 on 1 procs for 745 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 = -12.5018324379 -12.5020776433 -12.5020776433 Force two-norm initial, final = 0.0729614 2.01481e-09 Force max component initial, final = 0.0661623 1.88962e-09 Final line search alpha, max atom move = 1 1.88962e-09 Iterations, force evaluations = 745 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6911 | 2.6911 | 2.6911 | 0.0 | 94.68 Neigh | 0.0073988 | 0.0073988 | 0.0073988 | 0.0 | 0.26 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 1.26 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.1067 | | | 3.75 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 149641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149641 -12.498028 -12.498028 5.898699 -4.557869 5.2393652 17.014601 -12.498028 0 149700 -12.498197 -12.498197 0.11845515 -0.75202996 1.1575843 -0.05018893 -12.498197 0 149800 -12.498201 -12.498201 -0.0043881854 0.086301236 -0.019786944 -0.079678849 -12.498201 0 149900 -12.498201 -12.498201 0.026874503 0.012265782 0.058159131 0.010198596 -12.498201 0 150000 -12.498201 -12.498201 0.037297984 0.082946685 0.06048029 -0.031533022 -12.498201 0 150100 -12.498201 -12.498201 -0.0067567856 0.0065035548 -0.0065309502 -0.020242961 -12.498201 0 150200 -12.498201 -12.498201 -0.00091858084 -0.00091198868 -0.0012119981 -0.00063175577 -12.498201 0 150300 -12.498201 -12.498201 -2.1107338e-08 -2.7686774e-06 -8.368705e-06 1.107406e-05 -12.498201 0 150338 -12.498201 -12.498201 -1.8068904e-05 -3.1999034e-05 -1.8340626e-05 -3.8670533e-06 -12.498201 0 Loop time of 2.65438 on 1 procs for 697 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 = -12.4980280624 -12.4982014524 -12.4982014524 Force two-norm initial, final = 0.0612851 1.21708e-07 Force max component initial, final = 0.0557255 1.04831e-07 Final line search alpha, max atom move = 1 1.04831e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.503 | 2.503 | 2.503 | 0.0 | 94.30 Neigh | 0.0061679 | 0.0061679 | 0.0061679 | 0.0 | 0.23 Comm | 0.052518 | 0.052518 | 0.052518 | 0.0 | 1.98 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.05 Other | | 0.09132 | | | 3.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 150338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150338 -12.495175 -12.495175 4.6833402 -2.8144155 3.9886062 12.87583 -12.495175 0 150400 -12.495271 -12.495271 -0.19993234 -0.18023046 -0.23526489 -0.18430167 -12.495271 0 150500 -12.495274 -12.495274 -0.035663614 0.046892804 -0.020147204 -0.13373644 -12.495274 0 150600 -12.495274 -12.495274 0.0099597392 -0.0096190115 0.011824241 0.027673988 -12.495274 0 150700 -12.495274 -12.495274 -0.026371637 -0.036567374 -0.025054295 -0.017493244 -12.495274 0 150800 -12.495274 -12.495274 0.0014121987 0.0025959709 0.0012880926 0.00035253251 -12.495274 0 150892 -12.495274 -12.495274 -0.00038281118 -0.00027518389 0.00083788267 -0.0017111323 -12.495274 0 Loop time of 2.41431 on 1 procs for 554 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 = -12.4951745299 -12.4952740201 -12.4952740201 Force two-norm initial, final = 0.0459338 6.86259e-06 Force max component initial, final = 0.0421788 5.60524e-06 Final line search alpha, max atom move = 1 5.60524e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2631 | 2.2631 | 2.2631 | 0.0 | 93.73 Neigh | 0.0033579 | 0.0033579 | 0.0033579 | 0.0 | 0.14 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 1.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.1146 | | | 4.75 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 150892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150892 -12.493336 -12.493336 2.9628551 -1.6766503 2.4620707 8.1031448 -12.493336 0 150900 -12.493363 -12.493363 -0.21969275 -0.20660149 -0.42926314 -0.023213617 -12.493363 0 151000 -12.493375 -12.493375 -0.10374088 -0.33225287 0.094788304 -0.073758063 -12.493375 0 151100 -12.493375 -12.493375 -0.045486563 -0.064802217 -0.010680255 -0.060977217 -12.493375 0 151200 -12.493375 -12.493375 -0.043204654 -0.042793359 -0.029191181 -0.05762942 -12.493375 0 151300 -12.493376 -12.493376 0.0064809347 0.043760687 -0.013877857 -0.010440026 -12.493376 0 151400 -12.493376 -12.493376 -0.00088489828 0.0035821587 -0.00050677413 -0.0057300794 -12.493376 0 151500 -12.493376 -12.493376 -0.00037821407 -0.00062418515 -0.00045647733 -5.3979716e-05 -12.493376 0 151600 -12.493376 -12.493376 0.0024952415 0.00228747 0.0027628144 0.0024354402 -12.493376 0 151700 -12.493376 -12.493376 -7.8958865e-05 -0.00016068977 2.101769e-05 -9.720452e-05 -12.493376 0 151800 -12.493376 -12.493376 2.9601507e-07 2.9130384e-07 3.0132849e-07 2.9541287e-07 -12.493376 0 151882 -12.493376 -12.493376 3.4789872e-07 3.1645042e-07 3.7758711e-07 3.4965862e-07 -12.493376 0 Loop time of 3.61028 on 1 procs for 990 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 = -12.4933359503 -12.4933755558 -12.4933755558 Force two-norm initial, final = 0.0287987 1.98102e-09 Force max component initial, final = 0.0265487 1.23722e-09 Final line search alpha, max atom move = 1 1.23722e-09 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4097 | 3.4097 | 3.4097 | 0.0 | 94.44 Neigh | 0.034947 | 0.034947 | 0.034947 | 0.0 | 0.97 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 0.84 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.05 Other | | 0.1333 | | | 3.69 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 151882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151882 -12.492572 -12.492572 1.5084104 -0.12615605 1.3806519 3.2707354 -12.492572 0 151900 -12.492577 -12.492577 0.074013552 0.10983643 0.036208571 0.075995659 -12.492577 0 152000 -12.492578 -12.492578 0.031159323 0.020895241 0.049104208 0.023478519 -12.492578 0 152100 -12.492578 -12.492578 -0.0070248188 -0.0076802102 -0.0015046567 -0.011889589 -12.492578 0 152200 -12.492578 -12.492578 0.0033887849 0.0026466386 -0.0067849725 0.014304689 -12.492578 0 152300 -12.492578 -12.492578 -8.3652614e-05 5.3898017e-05 -0.00013251925 -0.00017233661 -12.492578 0 152395 -12.492578 -12.492578 0.00058504342 0.0007958169 0.00069575517 0.00026355819 -12.492578 0 Loop time of 1.63592 on 1 procs for 513 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 = -12.4925715449 -12.4925779586 -12.4925779586 Force two-norm initial, final = 0.0118361 3.57513e-06 Force max component initial, final = 0.0107172 2.60779e-06 Final line search alpha, max atom move = 1 2.60779e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 92.95 Neigh | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 0.13 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 0.87 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.05 Other | | 0.09813 | | | 6.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 152395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152395 -12.492917 -12.492917 -0.96751239 0.22846626 -1.186057 -1.9449465 -12.492917 0 152400 -12.492918 -12.492918 0.66396665 0.84104112 1.9220934 -0.77123454 -12.492918 0 152500 -12.492919 -12.492919 -0.0035281832 0.017116928 -0.011598393 -0.016103085 -12.492919 0 152600 -12.492919 -12.492919 -0.00034244577 0.0091907803 0.0032670221 -0.01348514 -12.492919 0 152700 -12.492919 -12.492919 0.00078620214 0.0002123044 0.0038870057 -0.0017407036 -12.492919 0 152765 -12.492919 -12.492919 -6.7789696e-07 -2.8709953e-05 2.2223774e-05 4.4524881e-06 -12.492919 0 Loop time of 0.785534 on 1 procs for 370 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.492916673 -12.4929191502 -12.4929191502 Force two-norm initial, final = 0.00762134 2.17106e-07 Force max component initial, final = 0.00637333 9.40749e-08 Final line search alpha, max atom move = 0.5 4.70375e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74598 | 0.74598 | 0.74598 | 0.0 | 94.96 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Comm | 0.009402 | 0.009402 | 0.009402 | 0.0 | 1.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.02879 | | | 3.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 152765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152765 -12.494406 -12.494406 -2.389724 1.4221785 -1.9459982 -6.6453523 -12.494406 0 152800 -12.494433 -12.494433 0.083185961 0.063952216 0.098425391 0.087180275 -12.494433 0 152900 -12.494434 -12.494434 0.063184498 -0.039215051 0.027951929 0.20081662 -12.494434 0 153000 -12.494434 -12.494434 0.005697533 -0.014466807 -0.03250594 0.064065346 -12.494434 0 153100 -12.494434 -12.494434 -0.013711617 -0.030445098 -0.029934783 0.019245029 -12.494434 0 153200 -12.494434 -12.494434 0.0038162409 0.0025540588 0.006011248 0.0028834159 -12.494434 0 153300 -12.494434 -12.494434 -3.0827797e-05 7.2148669e-05 -2.3956633e-05 -0.00014067543 -12.494434 0 153400 -12.494434 -12.494434 -3.0663855e-05 -3.8860302e-05 -2.908377e-05 -2.4047492e-05 -12.494434 0 153429 -12.494434 -12.494434 3.3468171e-07 1.0782417e-06 1.2989849e-08 -8.7186383e-08 -12.494434 0 Loop time of 2.64925 on 1 procs for 664 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 = -12.4944056748 -12.4944339727 -12.4944339727 Force two-norm initial, final = 0.0235905 4.9956e-09 Force max component initial, final = 0.0217752 3.53275e-09 Final line search alpha, max atom move = 1 3.53275e-09 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4856 | 2.4856 | 2.4856 | 0.0 | 93.82 Neigh | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.70 Comm | 0.051308 | 0.051308 | 0.051308 | 0.0 | 1.94 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.04 Other | | 0.09238 | | | 3.49 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 153429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153429 -12.496908 -12.496908 -3.9752768 2.4362623 -3.3103179 -11.051775 -12.496908 0 153500 -12.496987 -12.496987 -0.14338553 0.015109317 -0.24078404 -0.20448187 -12.496987 0 153600 -12.496988 -12.496988 -0.076740725 -0.049167547 0.025790819 -0.20684545 -12.496988 0 153700 -12.496988 -12.496988 0.011925142 0.011669138 -0.01217708 0.036283369 -12.496988 0 153800 -12.496988 -12.496988 -0.019478622 -0.025675661 0.019653354 -0.052413559 -12.496988 0 153900 -12.496988 -12.496988 -0.00039324031 -0.0014296203 0.0014210358 -0.0011711364 -12.496988 0 153981 -12.496988 -12.496988 0.00014056082 8.2652929e-07 0.00038562312 3.5232824e-05 -12.496988 0 Loop time of 1.49854 on 1 procs for 552 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4969084212 -12.4969882521 -12.4969882521 Force two-norm initial, final = 0.0393463 1.27947e-06 Force max component initial, final = 0.0362108 1.26332e-06 Final line search alpha, max atom move = 1 1.26332e-06 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4304 | 1.4304 | 1.4304 | 0.0 | 95.45 Neigh | 0.0041566 | 0.0041566 | 0.0041566 | 0.0 | 0.28 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 1.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.06 Other | | 0.04706 | | | 3.14 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 153981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153981 -12.500365 -12.500365 -4.3584201 4.8378682 -4.0602164 -13.852912 -12.500365 0 154000 -12.500491 -12.500491 0.581022 0.6757727 0.88070061 0.18659268 -12.500491 0 154100 -12.500506 -12.500506 0.35883798 0.72467822 0.48597061 -0.13413487 -12.500506 0 154200 -12.500509 -12.500509 0.064618121 0.1030111 0.14554703 -0.054703769 -12.500509 0 154300 -12.50051 -12.50051 0.043121113 0.046417119 -0.027992501 0.11093872 -12.50051 0 154400 -12.50051 -12.50051 0.020763197 0.02759237 -0.024726229 0.059423451 -12.50051 0 154500 -12.50051 -12.50051 0.0017482916 0.0018838293 0.0015909595 0.0017700859 -12.50051 0 154600 -12.50051 -12.50051 0.0034069004 0.0022564521 0.0061238795 0.0018403695 -12.50051 0 154700 -12.50051 -12.50051 -0.00071654562 -0.0011301103 -0.00040045442 -0.00061907215 -12.50051 0 154800 -12.50051 -12.50051 -0.0001316018 7.2719098e-05 -0.00038629584 -8.1228667e-05 -12.50051 0 154819 -12.50051 -12.50051 -0.0001198267 -0.00024863566 -1.6351991e-06 -0.00010920924 -12.50051 0 Loop time of 2.50551 on 1 procs for 838 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 = -12.5003654966 -12.5005104182 -12.5005104182 Force two-norm initial, final = 0.0508405 9.02554e-07 Force max component initial, final = 0.0453819 8.14313e-07 Final line search alpha, max atom move = 1 8.14313e-07 Iterations, force evaluations = 838 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3504 | 2.3504 | 2.3504 | 0.0 | 93.81 Neigh | 0.0034392 | 0.0034392 | 0.0034392 | 0.0 | 0.14 Comm | 0.037099 | 0.037099 | 0.037099 | 0.0 | 1.48 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.05 Other | | 0.113 | | | 4.51 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 9 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 : 154819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154819 -12.50463 -12.50463 -5.7883494 5.3189714 -5.7217824 -16.962237 -12.50463 0 154900 -12.504836 -12.504836 -0.075267754 0.34103512 -0.21303126 -0.35380712 -12.504836 0 155000 -12.504837 -12.504837 -0.012467043 -0.016590195 -0.0002315086 -0.020579426 -12.504837 0 155100 -12.504837 -12.504837 0.00073887657 -0.0057307391 0.024033586 -0.016086217 -12.504837 0 155200 -12.504837 -12.504837 -0.00013025357 0.00040234828 -0.00057264964 -0.00022045936 -12.504837 0 155300 -12.504837 -12.504837 0.00099833414 0.0014314725 0.00053984401 0.0010236859 -12.504837 0 155400 -12.504837 -12.504837 0.00014482114 4.2356277e-05 0.00024323255 0.00014887461 -12.504837 0 155403 -12.504837 -12.504837 0.00044396021 0.00080340015 0.00013805182 0.00039042865 -12.504837 0 Loop time of 1.44289 on 1 procs for 584 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 = -12.5046300106 -12.504836579 -12.504836579 Force two-norm initial, final = 0.0623338 2.99469e-06 Force max component initial, final = 0.0555575 2.63057e-06 Final line search alpha, max atom move = 1 2.63057e-06 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3378 | 1.3378 | 1.3378 | 0.0 | 92.72 Neigh | 0.0063446 | 0.0063446 | 0.0063446 | 0.0 | 0.44 Comm | 0.016875 | 0.016875 | 0.016875 | 0.0 | 1.17 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.08069 | | | 5.59 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155403 -12.509373 -12.509373 -7.3538163 4.6235666 -6.5158364 -20.169179 -12.509373 0 155500 -12.509641 -12.509641 -0.00035010078 0.1942668 -0.39779583 0.20247873 -12.509641 0 155600 -12.509642 -12.509642 0.017425803 0.058835798 -0.052838608 0.046280221 -12.509642 0 155700 -12.509643 -12.509643 -0.0011350448 -0.0010904692 -0.0033936055 0.0010789404 -12.509643 0 155800 -12.509643 -12.509643 0.0063192258 0.0057827697 0.0053255573 0.0078493505 -12.509643 0 155900 -12.509643 -12.509643 -1.8886459e-05 -2.3284932e-05 -1.5867835e-05 -1.7506611e-05 -12.509643 0 155969 -12.509643 -12.509643 1.8561066e-05 1.6363679e-05 -2.1467597e-05 6.0787117e-05 -12.509643 0 Loop time of 1.78535 on 1 procs for 566 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 = -12.5093727679 -12.5096425667 -12.5096425667 Force two-norm initial, final = 0.0722792 2.18803e-07 Force max component initial, final = 0.0660472 1.99066e-07 Final line search alpha, max atom move = 1 1.99066e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6619 | 1.6619 | 1.6619 | 0.0 | 93.09 Neigh | 0.022225 | 0.022225 | 0.022225 | 0.0 | 1.24 Comm | 0.015102 | 0.015102 | 0.015102 | 0.0 | 0.85 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.08514 | | | 4.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 155969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155969 -12.51408 -12.51408 -6.7509804 6.7566359 -8.3418671 -18.66771 -12.51408 0 156000 -12.514295 -12.514295 0.34107858 -0.70721456 0.7246289 1.0058214 -12.514295 0 156100 -12.514312 -12.514312 0.44650088 0.43798889 0.036638336 0.8648754 -12.514312 0 156200 -12.51432 -12.51432 0.23769553 0.35630271 0.11042527 0.2463586 -12.51432 0 156300 -12.514323 -12.514323 -0.026251738 0.026067137 -0.1873213 0.082498948 -12.514323 0 156400 -12.514325 -12.514325 0.011035851 0.014308121 0.0092009856 0.0095984462 -12.514325 0 156500 -12.514325 -12.514325 -0.00074483458 -0.0055555406 0.0025383329 0.00078270398 -12.514325 0 156600 -12.514325 -12.514325 -0.0014555769 -0.0010248135 -0.0020517746 -0.0012901425 -12.514325 0 156675 -12.514325 -12.514325 -1.3953811e-09 8.242477e-08 1.674003e-07 -2.5401122e-07 -12.514325 0 Loop time of 2.40066 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5140796912 -12.5143246468 -12.5143246468 Force two-norm initial, final = 0.071658 1.65151e-08 Force max component initial, final = 0.0611128 3.9372e-09 Final line search alpha, max atom move = 0.5 1.9686e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2005 | 2.2005 | 2.2005 | 0.0 | 91.66 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 0.98 Comm | 0.040415 | 0.040415 | 0.040415 | 0.0 | 1.68 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.05 Other | | 0.135 | | | 5.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 156675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156675 -12.517766 -12.517766 -5.5088309 7.001454 -9.0007184 -14.527228 -12.517766 0 156700 -12.517904 -12.517904 -0.16733758 -0.29080011 -0.20731279 -0.0038998471 -12.517904 0 156800 -12.517917 -12.517917 -0.013117845 0.024740921 0.039964038 -0.10405849 -12.517917 0 156900 -12.517917 -12.517917 -0.041328484 -0.03879189 -0.037412957 -0.047780605 -12.517917 0 157000 -12.517917 -12.517917 -0.00019873419 -5.4373923e-05 -0.00021393943 -0.00032788923 -12.517917 0 157033 -12.517917 -12.517917 -5.1952826e-09 -7.5097308e-07 -1.9981774e-06 2.7335647e-06 -12.517917 0 Loop time of 0.882762 on 1 procs for 358 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5177661489 -12.517917348 -12.517917348 Force two-norm initial, final = 0.0612801 8.84448e-08 Force max component initial, final = 0.0475468 1.8911e-08 Final line search alpha, max atom move = 0.5 9.45552e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8294 | 0.8294 | 0.8294 | 0.0 | 93.95 Neigh | 0.005764 | 0.005764 | 0.005764 | 0.0 | 0.65 Comm | 0.011527 | 0.011527 | 0.011527 | 0.0 | 1.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.03533 | | | 4.00 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 157033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157033 -12.519269 -12.519269 -1.9610099 8.8736515 -9.0384953 -5.7181859 -12.519269 0 157100 -12.519298 -12.519298 -0.069510775 0.13893323 -0.33304651 -0.014419046 -12.519298 0 157200 -12.519298 -12.519298 -0.012506652 -0.035778793 -0.0061317762 0.0043906147 -12.519298 0 157300 -12.519298 -12.519298 0.027630266 0.077385828 0.0051359697 0.00036900132 -12.519298 0 157400 -12.519298 -12.519298 0.002692248 -0.0088280251 -0.0055446592 0.022449428 -12.519298 0 157500 -12.519298 -12.519298 -0.0013238561 -0.0023256703 -0.00075682384 -0.00088907404 -12.519298 0 157537 -12.519298 -12.519298 -9.7331445e-06 1.2540215e-05 -1.0868811e-06 -4.0652767e-05 -12.519298 0 Loop time of 2.2411 on 1 procs for 504 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5192692395 -12.5192982872 -12.5192982872 Force two-norm initial, final = 0.0456518 1.74728e-07 Force max component initial, final = 0.0295769 1.33033e-07 Final line search alpha, max atom move = 0.5 6.65164e-08 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1449 | 2.1449 | 2.1449 | 0.0 | 95.71 Neigh | 0.0042987 | 0.0042987 | 0.0042987 | 0.0 | 0.19 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 0.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.04 Other | | 0.07535 | | | 3.36 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157537 -12.51743 -12.51743 2.8672453 9.3731262 -8.2464265 7.4750361 -12.51743 0 157600 -12.517471 -12.517471 0.1640108 0.071125814 0.16554122 0.25536536 -12.517471 0 157700 -12.517472 -12.517472 -0.020240027 -0.14827751 0.074479222 0.013078207 -12.517472 0 157800 -12.517472 -12.517472 -0.089416149 -0.14226144 0.053158552 -0.17914555 -12.517472 0 157900 -12.517472 -12.517472 -0.10763024 -0.10728429 -0.12145061 -0.094155825 -12.517472 0 158000 -12.517472 -12.517472 -0.0040926203 -0.0086129216 -0.0076343466 0.0039694073 -12.517472 0 158100 -12.517472 -12.517472 0.00013447028 -0.0006958331 -0.0011410923 0.0022403362 -12.517472 0 158200 -12.517472 -12.517472 0.00035531945 -0.0004469974 -0.00028458702 0.0017975428 -12.517472 0 158300 -12.517472 -12.517472 -0.0001256212 -0.00011419402 -0.0001165487 -0.00014612088 -12.517472 0 158400 -12.517472 -12.517472 -6.6065712e-07 -2.0132451e-06 -2.0339375e-06 2.0652113e-06 -12.517472 0 158460 -12.517472 -12.517472 8.9600828e-08 7.482002e-08 7.5350886e-08 1.1863158e-07 -12.517472 0 Loop time of 3.76127 on 1 procs for 923 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 = -12.5174304112 -12.5174721165 -12.5174721165 Force two-norm initial, final = 0.0478981 6.24446e-10 Force max component initial, final = 0.0306699 3.88168e-10 Final line search alpha, max atom move = 1 3.88168e-10 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5778 | 3.5778 | 3.5778 | 0.0 | 95.12 Neigh | 0.0026209 | 0.0026209 | 0.0026209 | 0.0 | 0.07 Comm | 0.024583 | 0.024583 | 0.024583 | 0.0 | 0.65 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.04 Other | | 0.1547 | | | 4.11 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158460 -12.51184 -12.51184 8.4818218 8.9728577 -6.6835937 23.156201 -12.51184 0 158500 -12.512158 -12.512158 1.940209 0.88968297 4.770909 0.16003491 -12.512158 0 158600 -12.51218 -12.51218 0.018472327 0.16877066 -0.054765064 -0.058588614 -12.51218 0 158700 -12.51218 -12.51218 -0.004250779 -0.0022870813 0.0070926243 -0.01755788 -12.51218 0 158800 -12.51218 -12.51218 -0.0011570383 -0.0025679823 0.00087442985 -0.0017775626 -12.51218 0 158900 -12.51218 -12.51218 0.00065215094 -0.0002968365 0.0017276538 0.00052563553 -12.51218 0 158930 -12.51218 -12.51218 0.00028654804 0.00087902457 -0.00077218916 0.00075280871 -12.51218 0 Loop time of 1.07223 on 1 procs for 470 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 = -12.5118402479 -12.5121797554 -12.5121797554 Force two-norm initial, final = 0.0856925 4.57718e-06 Force max component initial, final = 0.0757766 2.8771e-06 Final line search alpha, max atom move = 1 2.8771e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 94.41 Neigh | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.03 Comm | 0.012574 | 0.012574 | 0.012574 | 0.0 | 1.17 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.03556 | | | 3.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 158930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158930 -12.503338 -12.503338 13.376423 7.7697136 -5.05215 37.411704 -12.503338 0 159000 -12.50414 -12.50414 0.17223919 1.9558869 -1.4253872 -0.013782053 -12.50414 0 159100 -12.504166 -12.504166 -0.0099626489 -0.14246771 0.030476499 0.082103265 -12.504166 0 159200 -12.504167 -12.504167 0.0099192505 -0.21948806 0.09421595 0.15502986 -12.504167 0 159300 -12.504167 -12.504167 -0.077035327 -0.058429852 -0.084601977 -0.088074151 -12.504167 0 159400 -12.504167 -12.504167 -0.025106717 -0.08382357 0.010932647 -0.0024292284 -12.504167 0 159500 -12.504167 -12.504167 -0.020343973 -0.090721789 0.0067035889 0.022986282 -12.504167 0 159600 -12.504167 -12.504167 -0.022396194 -0.0025145024 -0.030575518 -0.034098561 -12.504167 0 159700 -12.504167 -12.504167 0.008815823 0.0018515484 0.0175019 0.007094021 -12.504167 0 159800 -12.504167 -12.504167 -0.0017790867 -0.0026930783 -0.0025439134 -0.00010026842 -12.504167 0 159900 -12.504167 -12.504167 0.00062218156 0.0014805083 4.5936659e-05 0.0003400997 -12.504167 0 160000 -12.504167 -12.504167 -7.0819359e-05 -6.9733075e-05 -7.4055105e-05 -6.8669897e-05 -12.504167 0 160100 -12.504167 -12.504167 7.4563465e-06 -7.316012e-05 5.2653219e-05 4.287594e-05 -12.504167 0 160200 -12.504167 -12.504167 2.0590979e-07 -1.2078726e-06 3.0970595e-07 1.515896e-06 -12.504167 0 160292 -12.504167 -12.504167 1.4138191e-07 -2.0436791e-07 5.3030503e-07 9.8208609e-08 -12.504167 0 Loop time of 4.0113 on 1 procs for 1362 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5033375431 -12.5041671118 -12.5041671118 Force two-norm initial, final = 0.128795 3.26563e-09 Force max component initial, final = 0.122461 1.7368e-09 Final line search alpha, max atom move = 1 1.7368e-09 Iterations, force evaluations = 1362 2721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7526 | 3.7526 | 3.7526 | 0.0 | 93.55 Neigh | 0.014544 | 0.014544 | 0.014544 | 0.0 | 0.36 Comm | 0.053187 | 0.053187 | 0.053187 | 0.0 | 1.33 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.05 Other | | 0.1887 | | | 4.70 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 160292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160292 -12.493355 -12.493355 15.807871 4.46654 -3.2630903 46.220164 -12.493355 0 160300 -12.494187 -12.494187 -1.6935182 -1.0270361 0.071207385 -4.1247259 -12.494187 0 160400 -12.494553 -12.494553 0.11358685 0.085521459 0.26036944 -0.0051303375 -12.494553 0 160500 -12.494558 -12.494558 0.080681133 0.25135891 0.46817925 -0.47749476 -12.494558 0 160600 -12.494558 -12.494558 -0.011437037 -0.039922092 -0.076010325 0.081621305 -12.494558 0 160700 -12.494559 -12.494559 0.0095771162 -0.019368969 0.036586506 0.011513811 -12.494559 0 160800 -12.494559 -12.494559 -0.0031376335 0.0024928135 -0.0043734589 -0.0075322552 -12.494559 0 160900 -12.494559 -12.494559 4.6756991e-05 1.5859494e-05 4.6736094e-05 7.7675384e-05 -12.494559 0 161000 -12.494559 -12.494559 -1.3483786e-05 -1.3415166e-05 -1.3238471e-05 -1.3797721e-05 -12.494559 0 161034 -12.494559 -12.494559 4.1409816e-09 2.4969256e-07 -4.0987353e-07 1.7260391e-07 -12.494559 0 Loop time of 2.70019 on 1 procs for 742 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4933545932 -12.4945585622 -12.4945585622 Force two-norm initial, final = 0.155779 5.84215e-09 Force max component initial, final = 0.151361 1.68184e-09 Final line search alpha, max atom move = 1 1.68184e-09 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5025 | 2.5025 | 2.5025 | 0.0 | 92.68 Neigh | 0.049936 | 0.049936 | 0.049936 | 0.0 | 1.85 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 1.42 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.05 Other | | 0.1079 | | | 3.99 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 161034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161034 -12.483103 -12.483103 17.336964 2.26583 -1.8145273 51.55959 -12.483103 0 161100 -12.484485 -12.484485 0.39713919 -0.5250781 0.77228239 0.94421327 -12.484485 0 161200 -12.484508 -12.484508 -0.049281496 0.009344448 -0.022925065 -0.13426387 -12.484508 0 161300 -12.484508 -12.484508 0.062055644 0.057534044 0.076773197 0.051859692 -12.484508 0 161400 -12.484508 -12.484508 -0.0008217319 -0.0021850268 -0.001243085 0.00096291613 -12.484508 0 161500 -12.484508 -12.484508 -0.00082096225 -0.00080419839 -0.001166262 -0.00049242638 -12.484508 0 161600 -12.484508 -12.484508 -1.2553442e-05 -1.1313264e-05 -1.9946516e-05 -6.4005468e-06 -12.484508 0 161700 -12.484508 -12.484508 -5.3401726e-08 -4.8265314e-08 -8.94962e-08 -2.2443664e-08 -12.484508 0 161740 -12.484508 -12.484508 1.7152334e-10 -4.286011e-10 5.600147e-10 3.8315641e-10 -12.484508 0 Loop time of 1.87956 on 1 procs for 706 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4831028879 -12.4845082441 -12.4845082441 Force two-norm initial, final = 0.172723 2.3589e-11 Force max component initial, final = 0.168934 6.03764e-12 Final line search alpha, max atom move = 0.5 3.01882e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7416 | 1.7416 | 1.7416 | 0.0 | 92.66 Neigh | 0.01769 | 0.01769 | 0.01769 | 0.0 | 0.94 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 1.07 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.05 Other | | 0.09892 | | | 5.26 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 161740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161740 -12.473412 -12.473412 17.672977 1.9032062 -0.71614776 51.831871 -12.473412 0 161800 -12.474767 -12.474767 -0.83279148 -1.6150213 -1.9380831 1.05473 -12.474767 0 161900 -12.474801 -12.474801 -0.095997483 -0.33331684 0.21485651 -0.16953212 -12.474801 0 162000 -12.474801 -12.474801 0.14163851 0.272066 0.064630715 0.088218819 -12.474801 0 162100 -12.474801 -12.474801 -9.5669534e-06 0.0012040546 -0.0011030949 -0.00012966058 -12.474801 0 162200 -12.474801 -12.474801 0.0079680433 0.0086297886 -0.0025043357 0.017778677 -12.474801 0 162300 -12.474801 -12.474801 -0.0011109523 0.0018847712 -0.0027880984 -0.0024295299 -12.474801 0 162312 -12.474801 -12.474801 0.00086109205 0.00035338986 0.0014754779 0.00075440836 -12.474801 0 Loop time of 2.08754 on 1 procs for 572 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 = -12.473412104 -12.4748014352 -12.4748014352 Force two-norm initial, final = 0.173479 5.61184e-06 Force max component initial, final = 0.169924 4.83994e-06 Final line search alpha, max atom move = 1 4.83994e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9639 | 1.9639 | 1.9639 | 0.0 | 94.08 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 0.83 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 0.79 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.04 Other | | 0.0887 | | | 4.25 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 162312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162312 -12.464791 -12.464791 15.935495 -0.24432071 -0.42960449 48.480411 -12.464791 0 162400 -12.465974 -12.465974 0.49185852 0.74647393 0.1834148 0.54568684 -12.465974 0 162500 -12.465993 -12.465993 -0.14642134 -0.032014607 -0.32404639 -0.083203012 -12.465993 0 162600 -12.465994 -12.465994 -0.068727085 -0.033401803 -0.11502435 -0.057755099 -12.465994 0 162700 -12.465994 -12.465994 -0.048764528 -0.0017932334 -0.078265538 -0.066234814 -12.465994 0 162800 -12.465994 -12.465994 -0.0085686283 -0.011417765 -0.0069849027 -0.0073032173 -12.465994 0 162900 -12.465994 -12.465994 1.6284141e-05 -0.0018715754 -9.3129611e-05 0.0020135574 -12.465994 0 163000 -12.465994 -12.465994 0.0019245121 0.0034147216 -0.00053854824 0.0028973631 -12.465994 0 163086 -12.465994 -12.465994 -3.9233931e-05 -2.8894503e-05 2.2725995e-05 -0.00011153329 -12.465994 0 Loop time of 3.03252 on 1 procs for 774 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4647907467 -12.4659938587 -12.4659938587 Force two-norm initial, final = 0.162149 5.4749e-07 Force max component initial, final = 0.159038 3.65865e-07 Final line search alpha, max atom move = 1 3.65865e-07 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8368 | 2.8368 | 2.8368 | 0.0 | 93.55 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 0.91 Comm | 0.034768 | 0.034768 | 0.034768 | 0.0 | 1.15 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.04 Other | | 0.132 | | | 4.35 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163086 -12.457251 -12.457251 14.152447 -1.3587862 0.019064296 43.797062 -12.457251 0 163100 -12.458042 -12.458042 1.3443829 0.54256184 0.54162311 2.9489637 -12.458042 0 163200 -12.458229 -12.458229 -0.0014425939 -0.0078768136 -0.0086737496 0.012222782 -12.458229 0 163300 -12.45823 -12.45823 0.014849926 -0.013371832 0.030035823 0.027885786 -12.45823 0 163400 -12.45823 -12.45823 -0.015914108 5.7838411e-05 -0.018944581 -0.028855581 -12.45823 0 163500 -12.45823 -12.45823 0.013702645 0.029497563 -0.00045911826 0.01206949 -12.45823 0 163600 -12.45823 -12.45823 0.00051804933 -4.7128934e-05 0.0010667893 0.0005344876 -12.45823 0 163700 -12.45823 -12.45823 5.5769991e-05 7.8284815e-05 3.0383569e-05 5.864159e-05 -12.45823 0 163753 -12.45823 -12.45823 -6.1287241e-06 -1.3132538e-05 2.7324975e-07 -5.5268837e-06 -12.45823 0 Loop time of 2.21214 on 1 procs for 667 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 = -12.4572508595 -12.4582303999 -12.4582303999 Force two-norm initial, final = 0.146544 5.94253e-08 Force max component initial, final = 0.143757 4.31322e-08 Final line search alpha, max atom move = 1 4.31322e-08 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 94.61 Neigh | 0.026389 | 0.026389 | 0.026389 | 0.0 | 1.19 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 1.59 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.05646 | | | 2.55 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 35 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 : 163753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163753 -12.450801 -12.450801 11.530442 -2.4781748 -0.2288388 37.298341 -12.450801 0 163800 -12.451508 -12.451508 0.35069249 0.34062448 -0.50473234 1.2161853 -12.451508 0 163900 -12.451536 -12.451536 -0.14004571 -0.22467985 -0.026475413 -0.16898188 -12.451536 0 164000 -12.451537 -12.451537 0.00056359479 -0.042796916 -0.050636547 0.095124248 -12.451537 0 164100 -12.451537 -12.451537 -0.0028993146 0.0047134795 -0.025749606 0.012338183 -12.451537 0 164200 -12.451537 -12.451537 -0.01858268 -0.055110963 -0.0043544421 0.0037173642 -12.451537 0 164300 -12.451537 -12.451537 -0.0028060192 -0.0035479264 0.0026282546 -0.0074983857 -12.451537 0 164400 -12.451537 -12.451537 -0.0033737907 -0.004006863 -0.0067937608 0.00067925167 -12.451537 0 164500 -12.451537 -12.451537 -0.00034534711 -0.00011500314 -9.2741208e-05 -0.00082829699 -12.451537 0 164523 -12.451537 -12.451537 -0.0014038502 -0.00090564625 -0.001842121 -0.0014637833 -12.451537 0 Loop time of 2.55133 on 1 procs for 770 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 = -12.4508012437 -12.4515370349 -12.4515370349 Force two-norm initial, final = 0.125102 8.33401e-06 Force max component initial, final = 0.122492 6.05235e-06 Final line search alpha, max atom move = 1 6.05235e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3499 | 2.3499 | 2.3499 | 0.0 | 92.10 Neigh | 0.033125 | 0.033125 | 0.033125 | 0.0 | 1.30 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 1.55 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.05 Other | | 0.1274 | | | 4.99 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 164523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164523 -12.445411 -12.445411 9.5553906 -2.6182993 -0.19026155 31.474733 -12.445411 0 164600 -12.445925 -12.445925 -0.18377364 0.23855123 -0.021448748 -0.76842339 -12.445925 0 164700 -12.445939 -12.445939 0.013832285 0.10341664 0.0096486594 -0.071568444 -12.445939 0 164800 -12.445939 -12.445939 -0.026065382 -0.0067295878 -0.029329515 -0.042137043 -12.445939 0 164900 -12.445939 -12.445939 -0.0047923479 -0.012542397 -0.011313215 0.0094785684 -12.445939 0 165000 -12.445939 -12.445939 -0.0081938851 -0.0096079815 -0.010267528 -0.0047061457 -12.445939 0 165100 -12.445939 -12.445939 -0.0065127065 -0.0027967619 -0.0032985124 -0.013442845 -12.445939 0 165200 -12.445939 -12.445939 0.0014651796 0.0083934274 0.010407305 -0.014405194 -12.445939 0 165300 -12.445939 -12.445939 -0.00024423645 0.001930422 -0.0026277437 -3.5387649e-05 -12.445939 0 165400 -12.445939 -12.445939 0.00021423923 0.00052262632 -5.4307349e-05 0.00017439871 -12.445939 0 165500 -12.445939 -12.445939 -0.00035768234 -0.00011914842 -0.0011667232 0.00021282461 -12.445939 0 165580 -12.445939 -12.445939 -4.7451182e-07 -9.0949186e-07 -3.2305545e-07 -1.9098816e-07 -12.445939 0 Loop time of 3.48025 on 1 procs for 1057 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4454108624 -12.4459387907 -12.4459387907 Force two-norm initial, final = 0.105717 1.98634e-07 Force max component initial, final = 0.103417 3.86878e-08 Final line search alpha, max atom move = 0.5 1.93439e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2387 | 3.2387 | 3.2387 | 0.0 | 93.06 Neigh | 0.0094528 | 0.0094528 | 0.0094528 | 0.0 | 0.27 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 1.69 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.014044 | 0.014044 | 0.014044 | 0.0 | 0.40 Other | | 0.1589 | | | 4.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 165580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165580 -12.440999 -12.440999 8.36101 -1.908907 0.19857363 26.793363 -12.440999 0 165600 -12.441326 -12.441326 1.1754012 2.7249625 2.8512604 -2.0500193 -12.441326 0 165700 -12.441373 -12.441373 -0.024238759 -0.027695977 -0.053679975 0.008659675 -12.441373 0 165800 -12.441373 -12.441373 -0.033107089 -0.096196118 -0.043032312 0.039907163 -12.441373 0 165900 -12.441373 -12.441373 -0.014592372 -0.026773353 -0.061380712 0.044376948 -12.441373 0 166000 -12.441373 -12.441373 7.0231807e-05 0.00021963661 -0.00035590511 0.00034696392 -12.441373 0 166100 -12.441373 -12.441373 0.002168102 0.0023595064 0.00090963012 0.0032351696 -12.441373 0 166200 -12.441373 -12.441373 3.9209074e-06 -2.3210222e-06 -4.3449575e-07 1.451824e-05 -12.441373 0 166230 -12.441373 -12.441373 3.376558e-06 3.1430108e-05 -1.7468506e-05 -3.8319279e-06 -12.441373 0 Loop time of 2.66477 on 1 procs for 650 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 = -12.4409985451 -12.4413734409 -12.4413734409 Force two-norm initial, final = 0.0898436 1.24201e-07 Force max component initial, final = 0.08807 1.03351e-07 Final line search alpha, max atom move = 1 1.03351e-07 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4364 | 2.4364 | 2.4364 | 0.0 | 91.43 Neigh | 0.035689 | 0.035689 | 0.035689 | 0.0 | 1.34 Comm | 0.035593 | 0.035593 | 0.035593 | 0.0 | 1.34 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.04 Other | | 0.1558 | | | 5.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 166230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166230 -12.437547 -12.437547 6.5506266 -1.6667312 0.17209442 21.146516 -12.437547 0 166300 -12.437778 -12.437778 0.15568069 0.078972465 -0.2703671 0.65843669 -12.437778 0 166400 -12.437781 -12.437781 -0.14686855 -0.12782301 -0.080718766 -0.23206388 -12.437781 0 166500 -12.437782 -12.437782 0.039586259 -0.059651865 -0.072405302 0.25081594 -12.437782 0 166600 -12.437784 -12.437784 -0.16388876 -0.20966521 -0.11362964 -0.16837144 -12.437784 0 166700 -12.437784 -12.437784 -0.011300279 -0.030730621 0.015795409 -0.018965625 -12.437784 0 166800 -12.437784 -12.437784 0.0015662969 0.0011192645 0.0016344135 0.0019452127 -12.437784 0 166900 -12.437784 -12.437784 9.2011653e-05 -0.000193114 0.0003813167 8.7832262e-05 -12.437784 0 166939 -12.437784 -12.437784 -1.2268879e-07 2.0098879e-05 2.0798211e-05 -4.1265156e-05 -12.437784 0 Loop time of 2.65464 on 1 procs for 709 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4375473071 -12.4377839934 -12.4377839934 Force two-norm initial, final = 0.070952 2.11054e-07 Force max component initial, final = 0.0695334 1.35688e-07 Final line search alpha, max atom move = 0.5 6.78438e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.457 | 2.457 | 2.457 | 0.0 | 92.56 Neigh | 0.0073175 | 0.0073175 | 0.0073175 | 0.0 | 0.28 Comm | 0.049887 | 0.049887 | 0.049887 | 0.0 | 1.88 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.05 Other | | 0.1389 | | | 5.23 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 166939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166939 -12.434988 -12.434988 4.8353669 -1.3199816 0.1305484 15.695534 -12.434988 0 167000 -12.435117 -12.435117 0.077253326 -0.023992505 0.14164981 0.11410267 -12.435117 0 167100 -12.43512 -12.43512 0.01578593 0.066736538 -0.13991456 0.12053581 -12.43512 0 167200 -12.43512 -12.43512 -0.014781844 -0.0012546585 -0.017157931 -0.025932944 -12.43512 0 167300 -12.43512 -12.43512 0.0044511064 -0.0017225664 0.00049082073 0.014585065 -12.43512 0 167400 -12.43512 -12.43512 0.00099563291 0.0010959237 0.0020614407 -0.00017046569 -12.43512 0 167459 -12.43512 -12.43512 0.00013430563 0.00013420884 0.00036755444 -9.8846399e-05 -12.43512 0 Loop time of 1.90613 on 1 procs for 520 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4349876006 -12.4351199583 -12.4351199583 Force two-norm initial, final = 0.0526874 1.58246e-06 Force max component initial, final = 0.0516244 1.20917e-06 Final line search alpha, max atom move = 1 1.20917e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7771 | 1.7771 | 1.7771 | 0.0 | 93.23 Neigh | 0.022641 | 0.022641 | 0.022641 | 0.0 | 1.19 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 0.92 Output | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.05 Other | | 0.087 | | | 4.56 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 167459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167459 -12.43328 -12.43328 3.2077573 -0.90977742 0.082021858 10.451028 -12.43328 0 167500 -12.433337 -12.433337 -0.046237643 -0.019622286 -0.026131412 -0.09295923 -12.433337 0 167600 -12.433339 -12.433339 0.026708148 0.0026976569 0.001596734 0.075830053 -12.433339 0 167700 -12.43334 -12.43334 0.0099265669 -0.0029607292 -0.0029177555 0.035658185 -12.43334 0 167800 -12.43334 -12.43334 0.0012017957 0.00015216302 0.00019866942 0.0032545546 -12.43334 0 167900 -12.43334 -12.43334 0.00064742889 0.0011372795 -0.00095047496 0.0017554821 -12.43334 0 168000 -12.43334 -12.43334 1.6848983e-05 1.2767779e-05 1.4863614e-05 2.2915558e-05 -12.43334 0 168100 -12.43334 -12.43334 3.605034e-07 2.6187243e-07 5.8742863e-07 2.3220914e-07 -12.43334 0 168165 -12.43334 -12.43334 -6.514265e-10 -2.2826951e-10 -1.408368e-09 -3.1764197e-10 -12.43334 0 Loop time of 1.84034 on 1 procs for 706 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4332798667 -12.4333395117 -12.4333395117 Force two-norm initial, final = 0.0350925 1.30841e-10 Force max component initial, final = 0.0343821 2.49685e-11 Final line search alpha, max atom move = 0.5 1.24842e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 94.03 Neigh | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 0.19 Comm | 0.044073 | 0.044073 | 0.044073 | 0.0 | 2.39 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.06 Other | | 0.06101 | | | 3.32 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 168165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168165 -12.432397 -12.432397 1.6535978 -0.46795378 0.029834933 5.3989123 -12.432397 0 168200 -12.432412 -12.432412 -0.42286114 0.44481012 -0.63620833 -1.0771852 -12.432412 0 168300 -12.432413 -12.432413 0.0083854383 -0.0021476382 -0.003309632 0.030613585 -12.432413 0 168400 -12.432413 -12.432413 0.00030267746 -0.00012793592 -0.00047024814 0.0015062165 -12.432413 0 168474 -12.432413 -12.432413 9.1471439e-05 -0.00014233226 0.00035860085 5.8145725e-05 -12.432413 0 Loop time of 0.954587 on 1 procs for 309 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 = -12.4323967387 -12.4324129294 -12.4324129294 Force two-norm initial, final = 0.0181283 1.35085e-06 Force max component initial, final = 0.0177641 1.17999e-06 Final line search alpha, max atom move = 1 1.17999e-06 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91858 | 0.91858 | 0.91858 | 0.0 | 96.23 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.30 Comm | 0.0079446 | 0.0079446 | 0.0079446 | 0.0 | 0.83 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.02476 | | | 2.59 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: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 168474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168474 -12.432324 -12.432324 0.15724418 -0.019137443 -0.022170401 0.51304038 -12.432324 0 168500 -12.432324 -12.432324 -0.0017736699 0.012886094 -0.014609532 -0.0035975717 -12.432324 0 168600 -12.432324 -12.432324 0.0079270618 -0.0043153915 0.015042828 0.013053749 -12.432324 0 168700 -12.432324 -12.432324 -0.0039150429 -0.0021428586 -0.00055598728 -0.0090462827 -12.432324 0 168800 -12.432324 -12.432324 -0.0016011496 -0.0012678577 -0.0038316905 0.00029609923 -12.432324 0 168812 -12.432324 -12.432324 -0.0008438005 0.0003273527 -0.0019388228 -0.00091993134 -12.432324 0 Loop time of 1.09185 on 1 procs for 338 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 = -12.4323240195 -12.4323241686 -12.4323241686 Force two-norm initial, final = 0.00171925 7.33445e-06 Force max component initial, final = 0.00168819 6.37987e-06 Final line search alpha, max atom move = 1 6.37987e-06 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0384 | 1.0384 | 1.0384 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087883 | 0.0087883 | 0.0087883 | 0.0 | 0.80 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.04 Other | | 0.04416 | | | 4.04 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 168812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168812 -12.433061 -12.433061 -1.2991365 0.41644491 -0.075898839 -4.2379557 -12.433061 0 168900 -12.433071 -12.433071 0.048542203 0.0079292453 0.028260945 0.10943642 -12.433071 0 169000 -12.433071 -12.433071 0.026591942 0.026147501 0.032914118 0.020714207 -12.433071 0 169100 -12.433071 -12.433071 -0.030716308 -0.040487733 -0.017610679 -0.03405051 -12.433071 0 169200 -12.433071 -12.433071 -0.013471458 -0.0074214463 -0.009114588 -0.02387834 -12.433071 0 169300 -12.433071 -12.433071 6.1922102e-05 -0.00029855781 0.0013914864 -0.00090716224 -12.433071 0 169400 -12.433071 -12.433071 0.00063193004 0.0008677345 0.00055238029 0.00047567533 -12.433071 0 169500 -12.433071 -12.433071 3.0663588e-05 5.2455972e-05 -3.1250037e-05 7.0784828e-05 -12.433071 0 169510 -12.433071 -12.433071 -6.5962515e-05 -7.315112e-05 -8.3475186e-05 -4.1261238e-05 -12.433071 0 Loop time of 1.9687 on 1 procs for 698 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 = -12.4330611457 -12.4330714844 -12.4330714844 Force two-norm initial, final = 0.0142467 3.9473e-07 Force max component initial, final = 0.0139454 2.74667e-07 Final line search alpha, max atom move = 1 2.74667e-07 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8457 | 1.8457 | 1.8457 | 0.0 | 93.75 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.04 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 1.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.06 Other | | 0.09703 | | | 4.93 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 169510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169510 -12.434621 -12.434621 -2.7286299 0.81830489 -0.12323445 -8.88096 -12.434621 0 169600 -12.434667 -12.434667 -0.30620635 -0.70563809 0.39849979 -0.61148074 -12.434667 0 169700 -12.434667 -12.434667 -0.047326529 -0.012525064 -0.071587771 -0.057866752 -12.434667 0 169800 -12.434667 -12.434667 0.001179985 0.00035484617 -0.00085051326 0.0040356221 -12.434667 0 169900 -12.434667 -12.434667 -0.00010748634 -0.00012068385 -7.2344129e-05 -0.00012943104 -12.434667 0 170000 -12.434667 -12.434667 -9.2207321e-06 2.6859096e-06 -1.8938806e-05 -1.14093e-05 -12.434667 0 170100 -12.434667 -12.434667 2.4015017e-08 2.1781317e-07 -1.0771957e-07 -3.8048555e-08 -12.434667 0 170199 -12.434667 -12.434667 4.8705276e-10 3.1771226e-10 5.4802361e-10 5.9542241e-10 -12.434667 0 Loop time of 2.22199 on 1 procs for 689 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4346211706 -12.4346674741 -12.4346674741 Force two-norm initial, final = 0.0298366 2.8915e-12 Force max component initial, final = 0.0292218 1.95916e-12 Final line search alpha, max atom move = 1 1.95916e-12 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1152 | 2.1152 | 2.1152 | 0.0 | 95.19 Neigh | 0.0052607 | 0.0052607 | 0.0052607 | 0.0 | 0.24 Comm | 0.027135 | 0.027135 | 0.027135 | 0.0 | 1.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.04 Other | | 0.0733 | | | 3.30 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 170199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170199 -12.43703 -12.43703 -4.1477878 1.1686904 -0.16828415 -13.44377 -12.43703 0 170200 -12.437035 -12.437035 1.8129067 3.0515103 2.5301078 -0.14289797 -12.437035 0 170300 -12.437137 -12.437137 0.52048094 -0.10275194 0.64391136 1.0202834 -12.437137 0 170400 -12.437139 -12.437139 0.033262819 0.028877685 -0.034467127 0.1053779 -12.437139 0 170500 -12.437139 -12.437139 0.0166076 -0.0044843092 0.03522749 0.019079619 -12.437139 0 170600 -12.437139 -12.437139 0.00085221783 0.003514194 -0.0039291465 0.002971606 -12.437139 0 170700 -12.437139 -12.437139 0.0053153334 0.0073836064 0.0023258709 0.006236523 -12.437139 0 170744 -12.437139 -12.437139 0.00065675786 0.0011070165 -0.00025498133 0.0011182384 -12.437139 0 Loop time of 2.21997 on 1 procs for 545 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 = -12.4370303398 -12.4371385846 -12.4371385846 Force two-norm initial, final = 0.0451438 5.71712e-06 Force max component initial, final = 0.0442293 3.67893e-06 Final line search alpha, max atom move = 1 3.67893e-06 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.068 | 2.068 | 2.068 | 0.0 | 93.15 Neigh | 0.003665 | 0.003665 | 0.003665 | 0.0 | 0.17 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 1.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.04 Other | | 0.1164 | | | 5.24 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 170744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170744 -12.440327 -12.440327 -5.5665737 1.4471011 -0.20650756 -17.940315 -12.440327 0 170800 -12.440509 -12.440509 -0.86264161 -1.5080879 -0.88927831 -0.19055861 -12.440509 0 170900 -12.440521 -12.440521 -0.25956629 -0.6718626 -0.46011153 0.35327526 -12.440521 0 171000 -12.440523 -12.440523 0.099598598 0.086138659 0.14377853 0.068878606 -12.440523 0 171100 -12.440524 -12.440524 -0.019584637 0.011019205 -0.20432392 0.1345508 -12.440524 0 171200 -12.440524 -12.440524 -0.024334583 -0.037030526 -0.044021975 0.0080487536 -12.440524 0 171300 -12.440524 -12.440524 -0.013689496 -0.021172491 -0.010660375 -0.0092356222 -12.440524 0 171400 -12.440524 -12.440524 -0.026750675 -0.016393944 -0.018829798 -0.045028284 -12.440524 0 171500 -12.440524 -12.440524 0.0069129785 0.0086363127 0.0046462296 0.0074563933 -12.440524 0 171600 -12.440524 -12.440524 -0.0028653746 0.0025285876 -0.0058574535 -0.005267258 -12.440524 0 171700 -12.440524 -12.440524 0.00078333851 0.0033535474 -0.0032505804 0.0022470485 -12.440524 0 171800 -12.440524 -12.440524 -0.00045962128 -0.00049308065 -0.00042965224 -0.00045613094 -12.440524 0 171900 -12.440524 -12.440524 0.0014623376 0.0038546284 -0.0010464546 0.0015788391 -12.440524 0 172000 -12.440524 -12.440524 6.9725191e-05 0.00011865851 -2.5757837e-05 0.0001162749 -12.440524 0 172036 -12.440524 -12.440524 0.00017400536 6.4370979e-05 0.00037163047 8.6014635e-05 -12.440524 0 Loop time of 3.59707 on 1 procs for 1292 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 = -12.4403269706 -12.4405237714 -12.4405237714 Force two-norm initial, final = 0.0602097 1.27465e-06 Force max component initial, final = 0.0590108 1.2221e-06 Final line search alpha, max atom move = 1 1.2221e-06 Iterations, force evaluations = 1292 2581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3636 | 3.3636 | 3.3636 | 0.0 | 93.51 Neigh | 0.004039 | 0.004039 | 0.004039 | 0.0 | 0.11 Comm | 0.086426 | 0.086426 | 0.086426 | 0.0 | 2.40 Output | 0.0027339 | 0.0027339 | 0.0027339 | 0.0 | 0.08 Modify | 0.004571 | 0.004571 | 0.004571 | 0.0 | 0.13 Other | | 0.1357 | | | 3.77 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 172036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172036 -12.444559 -12.444559 -6.9930516 1.6252877 -0.23121589 -22.373227 -12.444559 0 172100 -12.444865 -12.444865 -1.5916795 -1.276472 -2.603198 -0.89536867 -12.444865 0 172200 -12.444871 -12.444871 0.00018172776 0.039324609 0.026252725 -0.065032151 -12.444871 0 172300 -12.444872 -12.444872 0.0090779176 0.012456214 0.00034276381 0.014434775 -12.444872 0 172400 -12.444872 -12.444872 0.00065080358 -0.00073664907 0.0019080971 0.00078096273 -12.444872 0 172500 -12.444872 -12.444872 2.3262961e-05 9.1366525e-06 5.4558976e-05 6.0932558e-06 -12.444872 0 172600 -12.444872 -12.444872 -9.852751e-07 -1.2753482e-06 -1.3091251e-06 -3.7135201e-07 -12.444872 0 172700 -12.444872 -12.444872 1.1953279e-08 -3.9467387e-08 6.349818e-08 1.1829043e-08 -12.444872 0 172746 -12.444872 -12.444872 -1.511669e-11 -8.834793e-12 3.0836986e-10 -3.4488514e-10 -12.444872 0 Loop time of 1.61246 on 1 procs for 710 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4445588476 -12.4448715474 -12.4448715474 Force two-norm initial, final = 0.075038 1.15711e-11 Force max component initial, final = 0.073572 2.70675e-12 Final line search alpha, max atom move = 0.5 1.35337e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 94.28 Neigh | 0.012987 | 0.012987 | 0.012987 | 0.0 | 0.81 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 1.21 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.06 Other | | 0.05858 | | | 3.63 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 172746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172746 -12.44982 -12.44982 -7.7719692 2.5506816 -0.12861226 -25.737977 -12.44982 0 172800 -12.450242 -12.450242 -0.16379055 -0.20069847 0.034524283 -0.32519747 -12.450242 0 172900 -12.450258 -12.450258 0.13484436 0.02327677 0.18166066 0.19959565 -12.450258 0 173000 -12.450258 -12.450258 -0.019672476 -0.020773182 -0.014435526 -0.02380872 -12.450258 0 173100 -12.450258 -12.450258 -0.016182512 -0.022610553 -0.0082044128 -0.01773257 -12.450258 0 173200 -12.450258 -12.450258 -0.0043080412 -0.0054474779 -0.0064872073 -0.00098943842 -12.450258 0 173300 -12.450258 -12.450258 0.0022763949 0.0016577039 0.0014172368 0.0037542441 -12.450258 0 173400 -12.450258 -12.450258 -0.0030346621 -0.0047465528 -0.0033781461 -0.00097928749 -12.450258 0 173478 -12.450258 -12.450258 5.9909609e-05 -0.00037458463 -0.00011806703 0.00067238049 -12.450258 0 Loop time of 2.11692 on 1 procs for 732 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 = -12.4498195812 -12.4502581625 -12.4502581625 Force two-norm initial, final = 0.0865859 2.6632e-06 Force max component initial, final = 0.0846079 2.21033e-06 Final line search alpha, max atom move = 1 2.21033e-06 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9846 | 1.9846 | 1.9846 | 0.0 | 93.75 Neigh | 0.025123 | 0.025123 | 0.025123 | 0.0 | 1.19 Comm | 0.04458 | 0.04458 | 0.04458 | 0.0 | 2.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.04 Other | | 0.06154 | | | 2.91 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 173478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173478 -12.456098 -12.456098 -9.1750394 2.4795098 -0.15020453 -29.854424 -12.456098 0 173500 -12.456642 -12.456642 0.39594207 0.32053383 0.14500124 0.72229113 -12.456642 0 173600 -12.456719 -12.456719 -0.0084625455 0.14661048 -0.025779804 -0.14621832 -12.456719 0 173700 -12.45672 -12.45672 -0.049330909 0.00029084172 -0.1391114 -0.0091721646 -12.45672 0 173800 -12.45672 -12.45672 0.0081093776 0.0072231934 -0.0098810994 0.026986039 -12.45672 0 173900 -12.45672 -12.45672 0.0015062379 0.0026403285 0.0034995406 -0.0016211553 -12.45672 0 173963 -12.45672 -12.45672 -6.4337401e-05 0.00013857889 -0.00013770013 -0.00019389097 -12.45672 0 Loop time of 1.29277 on 1 procs for 485 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4560981205 -12.4567202841 -12.4567202841 Force two-norm initial, final = 0.100276 1.25498e-06 Force max component initial, final = 0.0981021 6.37134e-07 Final line search alpha, max atom move = 0.5 3.18567e-07 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.215 | 1.215 | 1.215 | 0.0 | 93.98 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 1.17 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 1.20 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.04625 | | | 3.58 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 173963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173963 -12.463489 -12.463489 -10.565281 2.1316544 -0.054188443 -33.77331 -12.463489 0 174000 -12.464203 -12.464203 0.91368136 -0.21247876 1.2350336 1.7184893 -12.464203 0 174100 -12.464278 -12.464278 0.21574564 0.34628325 0.39100044 -0.090046774 -12.464278 0 174200 -12.464281 -12.464281 0.031078704 0.056481762 0.008645911 0.028108438 -12.464281 0 174300 -12.464281 -12.464281 0.046717133 0.076787795 0.025565741 0.037797864 -12.464281 0 174400 -12.464281 -12.464281 0.066799185 0.065233345 0.065474749 0.069689461 -12.464281 0 174500 -12.464281 -12.464281 -0.01461632 -0.0070384907 -0.030500363 -0.006310107 -12.464281 0 174600 -12.464281 -12.464281 0.010931356 0.025335625 0.010475316 -0.003016873 -12.464281 0 174700 -12.464281 -12.464281 -0.00026191482 2.5684709e-05 -0.00068916837 -0.00012226079 -12.464281 0 174795 -12.464281 -12.464281 2.1569139e-05 0.00011585311 -1.4325154e-05 -3.6820539e-05 -12.464281 0 Loop time of 1.95089 on 1 procs for 832 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4634885267 -12.4642814317 -12.4642814317 Force two-norm initial, final = 0.11326 4.62835e-07 Force max component initial, final = 0.110927 3.80286e-07 Final line search alpha, max atom move = 1 3.80286e-07 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8254 | 1.8254 | 1.8254 | 0.0 | 93.57 Neigh | 0.028312 | 0.028312 | 0.028312 | 0.0 | 1.45 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 1.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.05 Other | | 0.07379 | | | 3.78 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 174795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174795 -12.472 -12.472 -12.545394 0.29479548 0.23853644 -38.169514 -12.472 0 174800 -12.472644 -12.472644 -8.2524195 -1.0695641 -0.96054284 -22.727151 -12.472644 0 174900 -12.472997 -12.472997 0.50240003 0.36044277 0.06314519 1.0836121 -12.472997 0 175000 -12.473006 -12.473006 -0.082211757 -0.013344982 -0.057182719 -0.17610757 -12.473006 0 175100 -12.473007 -12.473007 -0.039735456 -0.18759144 -0.11654229 0.18492736 -12.473007 0 175200 -12.473007 -12.473007 0.0221254 -0.008192878 -0.0044330134 0.079002091 -12.473007 0 175300 -12.473007 -12.473007 -0.0068983914 -0.0078852152 -0.0047835067 -0.0080264523 -12.473007 0 175400 -12.473007 -12.473007 0.0015400476 0.0033035075 0.0027332269 -0.0014165918 -12.473007 0 175500 -12.473007 -12.473007 -0.00012849807 -0.00011969271 -0.00011124282 -0.0001545587 -12.473007 0 175554 -12.473007 -12.473007 -0.00021626766 -0.00015401924 -0.00024453972 -0.00025024401 -12.473007 0 Loop time of 1.97112 on 1 procs for 759 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4719999759 -12.4730071038 -12.4730071038 Force two-norm initial, final = 0.127652 1.43579e-06 Force max component initial, final = 0.125301 8.21504e-07 Final line search alpha, max atom move = 1 8.21504e-07 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.87 | 1.87 | 1.87 | 0.0 | 94.87 Neigh | 0.016005 | 0.016005 | 0.016005 | 0.0 | 0.81 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 1.06 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.05 Other | | 0.06307 | | | 3.20 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 44 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175554 -12.481565 -12.481565 -13.952789 -1.4472232 0.38026536 -40.791409 -12.481565 0 175600 -12.482678 -12.482678 2.8584393 -0.19913198 3.4434816 5.3309684 -12.482678 0 175700 -12.482724 -12.482724 0.073885711 -0.019023772 -0.049691043 0.29037195 -12.482724 0 175800 -12.482724 -12.482724 0.058383701 0.068528453 0.074622681 0.031999967 -12.482724 0 175900 -12.482724 -12.482724 0.0018998186 0.014893508 0.019525478 -0.02871953 -12.482724 0 176000 -12.482724 -12.482724 -0.00010846183 0.0010723747 -0.00068303823 -0.00071472196 -12.482724 0 176100 -12.482724 -12.482724 -3.9382131e-06 -3.3585521e-06 1.4924831e-05 -2.3380919e-05 -12.482724 0 176200 -12.482724 -12.482724 -4.0962485e-05 -0.00010770633 4.7420513e-05 -6.2601641e-05 -12.482724 0 176260 -12.482724 -12.482724 4.018319e-10 -7.6210639e-09 4.842272e-09 3.9842876e-09 -12.482724 0 Loop time of 2.31028 on 1 procs for 706 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4815654554 -12.4827240245 -12.4827240245 Force two-norm initial, final = 0.136495 1.11008e-08 Force max component initial, final = 0.133828 2.03192e-09 Final line search alpha, max atom move = 0.5 1.01596e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1585 | 2.1585 | 2.1585 | 0.0 | 93.43 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 1.23 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 0.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.04 Other | | 0.1016 | | | 4.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176260 -12.491715 -12.491715 -13.745978 -1.2906192 1.2143376 -41.161652 -12.491715 0 176300 -12.492855 -12.492855 -0.70056083 -0.2087999 -0.84597531 -1.0469073 -12.492855 0 176400 -12.492919 -12.492919 -0.065182444 0.12147608 -0.051625706 -0.26539771 -12.492919 0 176500 -12.492919 -12.492919 0.011551573 0.047818135 -0.034982808 0.021819391 -12.492919 0 176600 -12.492919 -12.492919 0.036854677 0.064124863 -0.033277718 0.079716885 -12.492919 0 176700 -12.492919 -12.492919 -0.011386998 -0.019977512 -0.0080184317 -0.0061650514 -12.492919 0 176800 -12.492919 -12.492919 -5.6369197e-05 -3.9923148e-05 0.00010084407 -0.00023002851 -12.492919 0 176836 -12.492919 -12.492919 2.300674e-06 3.700809e-06 -1.5793632e-05 1.8994845e-05 -12.492919 0 Loop time of 1.53766 on 1 procs for 576 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 = -12.4917153094 -12.4929194806 -12.4929194806 Force two-norm initial, final = 0.137773 1.18947e-07 Force max component initial, final = 0.13496 6.22853e-08 Final line search alpha, max atom move = 1 6.22853e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 93.43 Neigh | 0.019888 | 0.019888 | 0.019888 | 0.0 | 1.29 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 1.09 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.06345 | | | 4.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 176836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176836 -12.501756 -12.501756 -13.983326 -4.1046796 1.4644376 -39.309736 -12.501756 0 176900 -12.502831 -12.502831 -0.20136931 0.36854645 0.17250357 -1.1451579 -12.502831 0 177000 -12.502862 -12.502862 0.41336249 -1.6121774 3.9406218 -1.0883569 -12.502862 0 177100 -12.502868 -12.502868 -0.17463106 -0.078342737 -0.34253681 -0.10301362 -12.502868 0 177200 -12.502869 -12.502869 -0.0059144501 0.11970988 0.052074949 -0.18952818 -12.502869 0 177300 -12.502869 -12.502869 0.0012060856 0.022099044 0.0002853823 -0.018766169 -12.502869 0 177400 -12.502869 -12.502869 0.024741646 0.091660729 0.015579238 -0.033015028 -12.502869 0 177500 -12.502869 -12.502869 0.0016166041 0.0035106404 0.0016232469 -0.00028407487 -12.502869 0 177600 -12.502869 -12.502869 -0.0039203545 -0.0048359845 -0.0039160548 -0.0030090241 -12.502869 0 177700 -12.502869 -12.502869 -3.1156612e-05 -0.00016167886 -0.00024308935 0.00031129838 -12.502869 0 177800 -12.502869 -12.502869 8.8927123e-05 3.5470466e-05 -1.4529571e-05 0.00024584047 -12.502869 0 177891 -12.502869 -12.502869 1.7021217e-06 6.177965e-06 6.2094674e-06 -7.2810672e-06 -12.502869 0 Loop time of 2.30281 on 1 procs for 1055 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5017558472 -12.5028691569 -12.5028691569 Force two-norm initial, final = 0.132244 5.06998e-08 Force max component initial, final = 0.128812 2.3861e-08 Final line search alpha, max atom move = 0.5 1.19305e-08 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1705 | 2.1705 | 2.1705 | 0.0 | 94.25 Neigh | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.82 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 1.20 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.06 Other | | 0.08428 | | | 3.66 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 177891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177891 -12.510638 -12.510638 -11.871103 -5.7859401 3.5647164 -33.392085 -12.510638 0 177900 -12.511173 -12.511173 -1.8570411 -0.91693085 -1.0562954 -3.597897 -12.511173 0 178000 -12.511452 -12.511452 0.036387626 1.0200868 -0.40672697 -0.50419692 -12.511452 0 178100 -12.511457 -12.511457 -0.043321888 -0.14051284 -0.065249943 0.075797125 -12.511457 0 178200 -12.511457 -12.511457 0.14876003 0.15650371 0.030403754 0.25937261 -12.511457 0 178300 -12.511457 -12.511457 -0.0071447629 -0.031130355 -0.03613034 0.045826406 -12.511457 0 178400 -12.511457 -12.511457 0.019591944 0.030818101 0.002192482 0.025765248 -12.511457 0 178500 -12.511457 -12.511457 0.011282481 -0.00062224403 0.044446396 -0.0099767085 -12.511457 0 178600 -12.511457 -12.511457 -0.0032718321 0.00097570946 0.0026209953 -0.013412201 -12.511457 0 178700 -12.511457 -12.511457 -0.00037842772 0.00039549056 -0.0002639537 -0.00126682 -12.511457 0 178800 -12.511457 -12.511457 -3.1011943e-05 -3.2689491e-05 -8.2479405e-06 -5.2098397e-05 -12.511457 0 178819 -12.511457 -12.511457 -1.0637552e-06 5.2411509e-06 7.6601796e-06 -1.6092596e-05 -12.511457 0 Loop time of 2.40969 on 1 procs for 928 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 = -12.5106382943 -12.5114569653 -12.5114569653 Force two-norm initial, final = 0.11389 7.53018e-08 Force max component initial, final = 0.10936 5.27099e-08 Final line search alpha, max atom move = 1 5.27099e-08 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.243 | 2.243 | 2.243 | 0.0 | 93.08 Neigh | 0.020013 | 0.020013 | 0.020013 | 0.0 | 0.83 Comm | 0.051556 | 0.051556 | 0.051556 | 0.0 | 2.14 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.05 Other | | 0.09367 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 178819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178819 -12.51708 -12.51708 -8.538205 -7.6708512 5.5395774 -23.483341 -12.51708 0 178900 -12.517463 -12.517463 -0.25652102 -0.37119867 -1.8249983 1.4266339 -12.517463 0 179000 -12.517471 -12.517471 0.037975826 -0.21865705 -0.055397237 0.38798177 -12.517471 0 179100 -12.517472 -12.517472 -0.061490777 0.046539972 -0.029451353 -0.20156095 -12.517472 0 179200 -12.517472 -12.517472 -0.0036890973 -0.0070722091 0.0011884291 -0.0051835119 -12.517472 0 179300 -12.517472 -12.517472 -0.0042102416 0.011666005 -0.0097495371 -0.014547193 -12.517472 0 179400 -12.517472 -12.517472 -0.00050654695 -0.00083930555 -0.00073762203 5.7286728e-05 -12.517472 0 179500 -12.517472 -12.517472 6.0149246e-05 -1.1123625e-07 -4.9128855e-06 0.00018547186 -12.517472 0 179525 -12.517472 -12.517472 -1.7853942e-08 1.51923e-07 -5.7168962e-07 3.6620479e-07 -12.517472 0 Loop time of 1.56658 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5170802723 -12.5174724467 -12.5174724467 Force two-norm initial, final = 0.084445 1.11754e-07 Force max component initial, final = 0.0768713 2.99616e-08 Final line search alpha, max atom move = 0.5 1.49808e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4685 | 1.4685 | 1.4685 | 0.0 | 93.74 Neigh | 0.010652 | 0.010652 | 0.010652 | 0.0 | 0.68 Comm | 0.028829 | 0.028829 | 0.028829 | 0.0 | 1.84 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.05745 | | | 3.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 179525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179525 -12.519986 -12.519986 -3.8408509 -8.9352445 7.6044796 -10.191788 -12.519986 0 179600 -12.520062 -12.520062 -0.075851969 -0.038138706 -0.13553444 -0.053882765 -12.520062 0 179700 -12.520062 -12.520062 -0.0041895554 -0.015644299 0.0092935547 -0.0062179215 -12.520062 0 179800 -12.520062 -12.520062 0.00050803815 0.019156315 -0.026165577 0.0085333759 -12.520062 0 179900 -12.520062 -12.520062 0.0029067672 0.0037637573 0.0013636587 0.0035928857 -12.520062 0 180000 -12.520062 -12.520062 -0.00051762003 -0.00055064611 -0.00036561476 -0.00063659921 -12.520062 0 180100 -12.520062 -12.520062 0.00015416523 0.00011251553 0.00017383718 0.00017614299 -12.520062 0 180200 -12.520062 -12.520062 -9.5703789e-05 -3.064865e-05 -0.00016904676 -8.7415954e-05 -12.520062 0 180241 -12.520062 -12.520062 -2.8569724e-06 4.764367e-06 -4.0447266e-06 -9.2905577e-06 -12.520062 0 Loop time of 2.03359 on 1 procs for 716 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5199860894 -12.520062094 -12.520062094 Force two-norm initial, final = 0.0513516 9.05322e-08 Force max component initial, final = 0.0333522 3.0404e-08 Final line search alpha, max atom move = 1 3.0404e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9376 | 1.9376 | 1.9376 | 0.0 | 95.28 Neigh | 0.0052106 | 0.0052106 | 0.0052106 | 0.0 | 0.26 Comm | 0.03188 | 0.03188 | 0.03188 | 0.0 | 1.57 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.04 Other | | 0.05781 | | | 2.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 180241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180241 -12.519282 -12.519282 1.097223 -9.2973397 9.2089583 3.3800504 -12.519282 0 180300 -12.519296 -12.519296 -0.015589419 -0.085289508 0.047147689 -0.0086264368 -12.519296 0 180400 -12.519296 -12.519296 0.0078711582 0.0045415155 1.922862e-06 0.019070036 -12.519296 0 180500 -12.519296 -12.519296 -0.025683135 0.0041577067 -0.023622694 -0.057584419 -12.519296 0 180600 -12.519296 -12.519296 0.0001360196 -0.00039777691 -0.00089174819 0.0016975839 -12.519296 0 180700 -12.519296 -12.519296 -0.0018020393 -0.0012944063 -0.0023793451 -0.0017323665 -12.519296 0 180800 -12.519296 -12.519296 0.00054097418 0.00060068723 0.00044226248 0.00057997284 -12.519296 0 180845 -12.519296 -12.519296 0.00065628092 0.0011288122 0.00035413641 0.00048589418 -12.519296 0 Loop time of 1.29705 on 1 procs for 604 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 = -12.5192818455 -12.5192962288 -12.5192962288 Force two-norm initial, final = 0.0442869 4.31624e-06 Force max component initial, final = 0.0304213 3.69452e-06 Final line search alpha, max atom move = 1 3.69452e-06 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 93.63 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 1.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.06519 | | | 5.03 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 180845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180845 -12.515251 -12.515251 6.105311 1.2115942 0.52569117 16.578648 -12.515251 0 180900 -12.515417 -12.515417 0.30830408 0.31311694 0.28753482 0.32426049 -12.515417 0 181000 -12.515424 -12.515424 -0.01590647 0.0060958139 -0.040643453 -0.013171771 -12.515424 0 181100 -12.515424 -12.515424 -0.03317565 -0.014377448 -0.051911322 -0.033238181 -12.515424 0 181200 -12.515424 -12.515424 -0.032053495 -0.039310168 -0.025612875 -0.031237443 -12.515424 0 181300 -12.515424 -12.515424 -0.0031060726 -0.013366146 0.0061331519 -0.0020852234 -12.515424 0 181400 -12.515424 -12.515424 -0.0016516314 -0.0018374346 0.00010669274 -0.0032241524 -12.515424 0 181500 -12.515424 -12.515424 0.0021322164 -0.0024171988 0.0074625966 0.0013512514 -12.515424 0 181600 -12.515424 -12.515424 -0.00061744535 -7.6431656e-05 -4.2904544e-05 -0.0017329999 -12.515424 0 181617 -12.515424 -12.515424 9.9628639e-05 -0.00035378823 -0.00037263379 0.0010253079 -12.515424 0 Loop time of 1.68682 on 1 procs for 772 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 = -12.5152513868 -12.5154237751 -12.5154237751 Force two-norm initial, final = 0.0556385 3.81385e-06 Force max component initial, final = 0.0542479 3.35478e-06 Final line search alpha, max atom move = 1 3.35478e-06 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6005 | 1.6005 | 1.6005 | 0.0 | 94.88 Neigh | 0.0056307 | 0.0056307 | 0.0056307 | 0.0 | 0.33 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 1.18 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.05958 | | | 3.53 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 181617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181617 -12.511317 -12.511317 6.4611113 -7.0875226 9.0463499 17.424507 -12.511317 0 181700 -12.511497 -12.511497 0.46879433 0.26012376 1.6534532 -0.50719397 -12.511497 0 181800 -12.511507 -12.511507 0.23918875 0.49146412 0.69066163 -0.46455951 -12.511507 0 181900 -12.511509 -12.511509 0.040094855 0.10352545 -0.046195884 0.062954997 -12.511509 0 182000 -12.511509 -12.511509 -0.036921191 -0.051677979 -0.016356647 -0.042728947 -12.511509 0 182100 -12.511509 -12.511509 -0.027865845 -0.04276636 -0.015238555 -0.025592621 -12.511509 0 182200 -12.511509 -12.511509 -0.029573637 -0.041054356 -0.015562976 -0.03210358 -12.511509 0 182300 -12.511509 -12.511509 -0.018841485 -0.021840847 -0.016478857 -0.018204751 -12.511509 0 182400 -12.511509 -12.511509 0.00062161514 0.00027008954 0.00037811285 0.001216643 -12.511509 0 182427 -12.511509 -12.511509 -0.00055360839 5.4059157e-05 4.0663155e-05 -0.0017555475 -12.511509 0 Loop time of 2.27005 on 1 procs for 810 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 = -12.5113171361 -12.5115088908 -12.5115088908 Force two-norm initial, final = 0.069377 5.98504e-06 Force max component initial, final = 0.0570266 5.74525e-06 Final line search alpha, max atom move = 1 5.74525e-06 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1209 | 2.1209 | 2.1209 | 0.0 | 93.43 Neigh | 0.0070298 | 0.0070298 | 0.0070298 | 0.0 | 0.31 Comm | 0.032783 | 0.032783 | 0.032783 | 0.0 | 1.44 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.1082 | | | 4.77 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 182427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182427 -12.506259 -12.506259 7.9235236 -7.1076248 8.6488968 22.229299 -12.506259 0 182500 -12.506562 -12.506562 -0.14917964 -0.86975564 0.0062395842 0.41597712 -12.506562 0 182600 -12.506573 -12.506573 -0.093818385 0.31393434 -0.33422559 -0.2611639 -12.506573 0 182700 -12.506573 -12.506573 0.074388785 0.05270543 0.11486315 0.055597776 -12.506573 0 182800 -12.506573 -12.506573 0.0088916407 0.021528511 -0.0052256613 0.010372072 -12.506573 0 182900 -12.506573 -12.506573 0.01572164 0.0030253471 0.052164776 -0.0080252022 -12.506573 0 183000 -12.506573 -12.506573 0.0069837192 -0.01096588 0.002638412 0.029278625 -12.506573 0 183100 -12.506573 -12.506573 0.0012029634 0.0056477214 -0.0036821523 0.0016433211 -12.506573 0 183200 -12.506573 -12.506573 0.0086619623 0.014235624 0.011060542 0.00068972162 -12.506573 0 183300 -12.506573 -12.506573 -0.00023057755 -0.00025008969 -0.00013815635 -0.00030348662 -12.506573 0 183400 -12.506573 -12.506573 -7.8540913e-07 -1.5740234e-05 1.2194579e-05 1.1894276e-06 -12.506573 0 183484 -12.506573 -12.506573 2.7666997e-10 1.0488424e-07 4.1757555e-08 -1.4581179e-07 -12.506573 0 Loop time of 2.95239 on 1 procs for 1057 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5062591526 -12.5065731277 -12.5065731277 Force two-norm initial, final = 0.0829044 5.52696e-09 Force max component initial, final = 0.0727666 1.26558e-09 Final line search alpha, max atom move = 0.5 6.32788e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7525 | 2.7525 | 2.7525 | 0.0 | 93.23 Neigh | 0.028004 | 0.028004 | 0.028004 | 0.0 | 0.95 Comm | 0.041647 | 0.041647 | 0.041647 | 0.0 | 1.41 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.04 Other | | 0.1289 | | | 4.37 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 183484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183484 -12.501178 -12.501178 8.2168745 -5.9553175 7.6217321 22.984209 -12.501178 0 183500 -12.501432 -12.501432 -0.88277982 -1.3652814 0.48577087 -1.768829 -12.501432 0 183600 -12.50149 -12.50149 -0.021363573 0.13417199 -0.10662135 -0.091641358 -12.50149 0 183700 -12.501492 -12.501492 0.026937674 -0.17972909 0.055094903 0.20544721 -12.501492 0 183800 -12.501492 -12.501492 -0.00079552773 -5.5925944e-05 -0.0087897739 0.0064591167 -12.501492 0 183900 -12.501492 -12.501492 0.0053683231 0.0079994099 0.002525482 0.0055800772 -12.501492 0 184000 -12.501492 -12.501492 0.006352284 0.0016354285 0.011944882 0.0054765414 -12.501492 0 184100 -12.501492 -12.501492 0.0021915035 0.0049958358 0.00069191797 0.00088675676 -12.501492 0 184200 -12.501492 -12.501492 -9.8470621e-05 -0.00040520768 0.0010044642 -0.00089466833 -12.501492 0 184300 -12.501492 -12.501492 -0.00027683762 -0.001404813 -0.00038695121 0.00096125131 -12.501492 0 184400 -12.501492 -12.501492 0.0018303982 0.0029485399 0.00085935721 0.0016832973 -12.501492 0 184500 -12.501492 -12.501492 -0.00061949429 1.673331e-05 -0.0010920648 -0.00078315139 -12.501492 0 184541 -12.501492 -12.501492 2.4519211e-07 1.7764603e-07 3.1721895e-07 2.4071137e-07 -12.501492 0 Loop time of 2.22102 on 1 procs for 1057 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5011777616 -12.5014922143 -12.5014922143 Force two-norm initial, final = 0.0831525 2.9325e-07 Force max component initial, final = 0.0752594 7.14122e-08 Final line search alpha, max atom move = 0.5 3.57061e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0975 | 2.0975 | 2.0975 | 0.0 | 94.44 Neigh | 0.0080776 | 0.0080776 | 0.0080776 | 0.0 | 0.36 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 1.16 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.06 Other | | 0.0882 | | | 3.97 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 184541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184541 -12.496572 -12.496572 7.5424998 -4.7974493 6.3449476 21.080001 -12.496572 0 184600 -12.496815 -12.496815 -0.21552452 0.32499694 -0.89334678 -0.078223709 -12.496815 0 184700 -12.49683 -12.49683 0.072711181 0.40208844 -0.56695835 0.38300345 -12.49683 0 184800 -12.496832 -12.496832 -0.24619316 -0.16190485 -0.43197328 -0.14470136 -12.496832 0 184900 -12.496834 -12.496834 0.080681276 0.093966586 0.07144475 0.076632491 -12.496834 0 185000 -12.496834 -12.496834 0.0090184646 0.010750726 0.0069832031 0.009321465 -12.496834 0 185100 -12.496834 -12.496834 0.00031607578 0.0021775603 0.00081981866 -0.0020491517 -12.496834 0 185200 -12.496834 -12.496834 -0.00018011322 0.00013275454 -0.00035804104 -0.00031505314 -12.496834 0 185274 -12.496834 -12.496834 -6.4788131e-08 6.5639674e-07 -2.8702592e-07 -5.637352e-07 -12.496834 0 Loop time of 2.48311 on 1 procs for 733 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4965724499 -12.4968344931 -12.4968344931 Force two-norm initial, final = 0.0751673 2.51139e-08 Force max component initial, final = 0.0690431 5.40324e-09 Final line search alpha, max atom move = 0.5 2.70162e-09 Iterations, force evaluations = 733 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3433 | 2.3433 | 2.3433 | 0.0 | 94.37 Neigh | 0.017109 | 0.017109 | 0.017109 | 0.0 | 0.69 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 1.28 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.04 Other | | 0.08983 | | | 3.62 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 185274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185274 -12.492786 -12.492786 5.5732789 -4.4051903 3.8728579 17.252169 -12.492786 0 185300 -12.492943 -12.492943 0.61014125 -2.6500465 2.4570762 2.0233941 -12.492943 0 185400 -12.492961 -12.492961 0.029252652 0.10085519 0.13625988 -0.14935712 -12.492961 0 185500 -12.492961 -12.492961 0.0039899061 0.025323847 -0.06772695 0.054372821 -12.492961 0 185600 -12.492962 -12.492962 0.010937531 -6.3488281e-05 0.018091599 0.014784483 -12.492962 0 185700 -12.492962 -12.492962 0.00086324266 0.0010690441 0.0025654761 -0.0010447922 -12.492962 0 185800 -12.492962 -12.492962 0.0093458513 0.0071544584 0.0099019631 0.010981132 -12.492962 0 185900 -12.492962 -12.492962 0.00029330672 0.00086769774 -0.0014677511 0.0014799735 -12.492962 0 186000 -12.492962 -12.492962 -0.0006641177 -0.0035662143 -0.00036812779 0.001941989 -12.492962 0 186100 -12.492962 -12.492962 -0.00015377199 -0.00015551024 -0.00026291906 -4.288668e-05 -12.492962 0 186200 -12.492962 -12.492962 -9.7140506e-07 7.5921257e-07 1.1443787e-06 -4.8178065e-06 -12.492962 0 186300 -12.492962 -12.492962 1.618085e-07 5.0535922e-07 2.2754216e-07 -2.4747588e-07 -12.492962 0 186331 -12.492962 -12.492962 -4.8508221e-10 -2.0458306e-09 1.2399824e-09 -6.4939837e-10 -12.492962 0 Loop time of 2.72738 on 1 procs for 1057 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4927861773 -12.4929615343 -12.4929615343 Force two-norm initial, final = 0.0608149 6.13839e-11 Force max component initial, final = 0.0565203 1.19122e-11 Final line search alpha, max atom move = 0.5 5.95609e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5475 | 2.5475 | 2.5475 | 0.0 | 93.40 Neigh | 0.0054865 | 0.0054865 | 0.0054865 | 0.0 | 0.20 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 1.60 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.05 Other | | 0.1289 | | | 4.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186331 -12.489961 -12.489961 4.6534209 -2.5900519 3.5154185 13.034896 -12.489961 0 186400 -12.490059 -12.490059 -0.24153588 -0.048962801 -0.93213916 0.25649431 -12.490059 0 186500 -12.490061 -12.490061 -0.1316401 -0.11396579 -0.12847557 -0.15247894 -12.490061 0 186600 -12.490061 -12.490061 -0.0046367988 -0.0098583015 0.016435524 -0.020487619 -12.490061 0 186700 -12.490061 -12.490061 0.03338013 0.032011607 0.028437578 0.039691204 -12.490061 0 186800 -12.490061 -12.490061 -3.7339206e-05 -0.0063778778 -0.0046200483 0.010885908 -12.490061 0 186900 -12.490061 -12.490061 -0.00054352702 -0.00053716009 -0.00048758059 -0.00060584038 -12.490061 0 187000 -12.490061 -12.490061 4.7581322e-05 7.6032205e-05 7.7738239e-05 -1.1026478e-05 -12.490061 0 187100 -12.490061 -12.490061 -1.4790792e-05 1.562663e-05 -3.3049109e-05 -2.6949898e-05 -12.490061 0 187131 -12.490061 -12.490061 1.2715909e-05 -2.2261431e-06 2.4886764e-05 1.5487105e-05 -12.490061 0 Loop time of 2.30325 on 1 procs for 800 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 = -12.4899607223 -12.4900611321 -12.4900611321 Force two-norm initial, final = 0.0458776 1.44532e-07 Force max component initial, final = 0.0427124 8.156e-08 Final line search alpha, max atom move = 1 8.156e-08 Iterations, force evaluations = 800 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.146 | 2.146 | 2.146 | 0.0 | 93.17 Neigh | 0.0035107 | 0.0035107 | 0.0035107 | 0.0 | 0.15 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 0.92 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Other | | 0.1312 | | | 5.69 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 187131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187131 -12.488164 -12.488164 3.2556363 -1.0803522 2.5799453 8.2673158 -12.488164 0 187200 -12.488205 -12.488205 0.016331463 0.017737547 0.023235311 0.0080215301 -12.488205 0 187300 -12.488205 -12.488205 -0.0067152742 -0.0082848028 -0.0059973988 -0.0058636209 -12.488205 0 187400 -12.488205 -12.488205 0.0046405458 0.0024938016 0.010846257 0.00058157875 -12.488205 0 187500 -12.488205 -12.488205 0.003969319 0.0075089163 0.0048903476 -0.00049130687 -12.488205 0 187600 -12.488205 -12.488205 -2.9034383e-06 -9.90066e-05 -0.00012624623 0.00021654252 -12.488205 0 187628 -12.488205 -12.488205 2.7726756e-05 -6.8489179e-05 8.1733112e-06 0.00014349613 -12.488205 0 Loop time of 1.49894 on 1 procs for 497 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 = -12.4881643704 -12.4882050015 -12.4882050015 Force two-norm initial, final = 0.029122 5.59007e-07 Force max component initial, final = 0.0270946 4.70283e-07 Final line search alpha, max atom move = 1 4.70283e-07 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4075 | 1.4075 | 1.4075 | 0.0 | 93.90 Neigh | 0.0035062 | 0.0035062 | 0.0035062 | 0.0 | 0.23 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 0.98 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.06 Other | | 0.0723 | | | 4.82 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 187628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187628 -12.487432 -12.487432 1.1317294 -0.55560567 0.83427075 3.1165231 -12.487432 0 187700 -12.487438 -12.487438 -0.080006777 -0.13184226 -0.01816648 -0.090011591 -12.487438 0 187800 -12.487438 -12.487438 -0.016375181 -0.024358335 -0.00825793 -0.016509277 -12.487438 0 187900 -12.487438 -12.487438 -0.014119851 -0.048071593 -0.0046933725 0.010405413 -12.487438 0 188000 -12.487438 -12.487438 -0.0018588961 0.015848374 0.0062349762 -0.027660039 -12.487438 0 188100 -12.487438 -12.487438 0.00073398075 0.00073940641 0.00087872468 0.00058381118 -12.487438 0 188165 -12.487438 -12.487438 -6.1305804e-06 1.339771e-05 -2.6595991e-05 -5.1934604e-06 -12.487438 0 Loop time of 1.6118 on 1 procs for 537 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.487432072 -12.4874378064 -12.4874378064 Force two-norm initial, final = 0.0109193 1.35865e-07 Force max component initial, final = 0.010215 8.71769e-08 Final line search alpha, max atom move = 0.5 4.35884e-08 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 96.25 Neigh | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.11 Comm | 0.013631 | 0.013631 | 0.013631 | 0.0 | 0.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.04 Other | | 0.04436 | | | 2.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 188165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188165 -12.487839 -12.487839 -0.67568824 0.6487272 -0.71945547 -1.9563365 -12.487839 0 188200 -12.487841 -12.487841 -0.10779544 -0.097124686 -0.041576349 -0.18468528 -12.487841 0 188300 -12.487841 -12.487841 0.042965283 0.085618503 0.09100743 -0.047730085 -12.487841 0 188400 -12.487842 -12.487842 -0.0013279078 -0.029547071 -0.035189622 0.060752969 -12.487842 0 188500 -12.487842 -12.487842 -0.0032304604 0.00099592709 0.0047393029 -0.015426611 -12.487842 0 188600 -12.487842 -12.487842 0.0047116007 0.0068069155 0.0021446176 0.0051832691 -12.487842 0 188700 -12.487842 -12.487842 -0.0052080867 -0.0012204686 -0.0092221899 -0.0051816015 -12.487842 0 188800 -12.487842 -12.487842 0.0016097461 0.0030208454 -0.00039156556 0.0021999585 -12.487842 0 188900 -12.487842 -12.487842 -0.00064272096 -0.00045202407 -0.00036001201 -0.0011161268 -12.487842 0 188928 -12.487842 -12.487842 -5.3892994e-07 -4.4176236e-05 -5.5363934e-05 9.792338e-05 -12.487842 0 Loop time of 2.15189 on 1 procs for 763 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4878391445 -12.4878415423 -12.4878415423 Force two-norm initial, final = 0.00727405 5.46761e-07 Force max component initial, final = 0.00641255 3.20978e-07 Final line search alpha, max atom move = 0.5 1.60489e-07 Iterations, force evaluations = 763 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0331 | 2.0331 | 2.0331 | 0.0 | 94.48 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.04 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 0.95 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.05 Other | | 0.09605 | | | 4.46 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 188928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188928 -12.489304 -12.489304 -2.7161393 0.87228881 -2.1367336 -6.8839731 -12.489304 0 189000 -12.489334 -12.489334 0.03115969 0.040399043 0.078649528 -0.0255695 -12.489334 0 189100 -12.489334 -12.489334 0.04212517 0.1316285 -0.031457839 0.026204851 -12.489334 0 189200 -12.489334 -12.489334 0.014781437 0.010333504 0.010082688 0.023928118 -12.489334 0 189300 -12.489334 -12.489334 -0.0021322217 -0.0047577993 -0.00034053533 -0.0012983305 -12.489334 0 189400 -12.489334 -12.489334 -0.0020473208 -0.0056495429 -0.0014399851 0.00094756562 -12.489334 0 189500 -12.489334 -12.489334 -0.0017690699 -0.0030263005 0.00026531544 -0.0025462247 -12.489334 0 189600 -12.489334 -12.489334 -0.00022855851 -0.00025396479 -0.00010902174 -0.00032268901 -12.489334 0 189644 -12.489334 -12.489334 6.3812619e-05 0.00014696752 -4.8094843e-05 9.2565183e-05 -12.489334 0 Loop time of 2.18053 on 1 procs for 716 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4893038213 -12.4893338017 -12.4893338017 Force two-norm initial, final = 0.0242371 9.07492e-07 Force max component initial, final = 0.022564 4.81668e-07 Final line search alpha, max atom move = 0.5 2.40834e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0272 | 2.0272 | 2.0272 | 0.0 | 92.97 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.90 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.63 Other | | 0.1191 | | | 5.46 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 189644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189644 -12.491801 -12.491801 -3.9748106 2.2633551 -2.9336663 -11.254121 -12.491801 0 189700 -12.491881 -12.491881 0.077776554 -0.05610026 -0.064117527 0.35354745 -12.491881 0 189800 -12.491882 -12.491882 -0.024021183 -0.01474476 0.13223298 -0.18955177 -12.491882 0 189900 -12.491882 -12.491882 -0.009722799 -0.076409918 0.15294619 -0.10570467 -12.491882 0 190000 -12.491883 -12.491883 0.016486591 0.12506314 0.10000536 -0.17560872 -12.491883 0 190100 -12.491883 -12.491883 0.0087064215 0.005346128 0.011296481 0.0094766549 -12.491883 0 190200 -12.491883 -12.491883 0.0017163882 0.0052848705 -0.0010182855 0.00088257946 -12.491883 0 190300 -12.491883 -12.491883 -0.00017185317 0.00014546243 -0.00034223183 -0.00031879009 -12.491883 0 190351 -12.491883 -12.491883 1.3082295e-07 -2.323474e-07 2.5128956e-07 3.7352667e-07 -12.491883 0 Loop time of 2.03755 on 1 procs for 707 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4918014803 -12.4918831983 -12.4918831983 Force two-norm initial, final = 0.0395548 4.51534e-08 Force max component initial, final = 0.0368845 1.12814e-08 Final line search alpha, max atom move = 0.5 5.64068e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8946 | 1.8946 | 1.8946 | 0.0 | 92.99 Neigh | 0.004313 | 0.004313 | 0.004313 | 0.0 | 0.21 Comm | 0.034931 | 0.034931 | 0.034931 | 0.0 | 1.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.04 Other | | 0.1026 | | | 5.04 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 190351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190351 -12.495265 -12.495265 -4.7216405 3.9223708 -3.089326 -14.997966 -12.495265 0 190400 -12.495404 -12.495404 0.073077276 -0.20630423 0.19773194 0.22780412 -12.495404 0 190500 -12.495408 -12.495408 -0.29024272 -0.22271379 -0.14940107 -0.4986133 -12.495408 0 190600 -12.495409 -12.495409 0.13095062 0.13700509 -0.031831989 0.28767875 -12.495409 0 190700 -12.495411 -12.495411 0.18447001 0.18475061 0.32198666 0.046672764 -12.495411 0 190800 -12.495413 -12.495413 0.0012000627 0.0024998553 0.0021477004 -0.0010473677 -12.495413 0 190898 -12.495413 -12.495413 -0.0003650783 -0.00048903136 -0.00041791464 -0.00018828892 -12.495413 0 Loop time of 1.70017 on 1 procs for 547 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 = -12.4952647491 -12.4954130754 -12.4954130754 Force two-norm initial, final = 0.0527698 2.96642e-06 Force max component initial, final = 0.0491472 1.60212e-06 Final line search alpha, max atom move = 1 1.60212e-06 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5972 | 1.5972 | 1.5972 | 0.0 | 93.94 Neigh | 0.0202 | 0.0202 | 0.0202 | 0.0 | 1.19 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.98 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.06522 | | | 3.84 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 190898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190898 -12.499596 -12.499596 -5.8881624 4.9419645 -5.0804227 -17.526029 -12.499596 0 190900 -12.499607 -12.499607 -1.8335581 -2.5286671 -2.3640851 -0.60792199 -12.499607 0 191000 -12.499811 -12.499811 -0.87819235 -0.77175176 -1.2200817 -0.64274357 -12.499811 0 191100 -12.499812 -12.499812 0.071958884 0.043077369 0.22296836 -0.050169081 -12.499812 0 191200 -12.499813 -12.499813 -0.069950329 -0.078338089 -0.046271665 -0.085241234 -12.499813 0 191300 -12.499813 -12.499813 0.057064669 0.0065820816 0.050147307 0.11446462 -12.499813 0 191400 -12.499813 -12.499813 0.0045819434 0.011170553 0.015926008 -0.013350731 -12.499813 0 191500 -12.499813 -12.499813 -0.0042692277 -0.0031785925 -0.0054384642 -0.0041906265 -12.499813 0 191600 -12.499813 -12.499813 2.0596831e-05 4.8880836e-05 -4.4146437e-05 5.7056093e-05 -12.499813 0 191604 -12.499813 -12.499813 -3.645275e-06 -1.1589448e-06 -4.3993166e-06 -5.3775636e-06 -12.499813 0 Loop time of 1.88617 on 1 procs for 706 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4995956922 -12.4998132413 -12.4998132413 Force two-norm initial, final = 0.0631462 4.30769e-07 Force max component initial, final = 0.0574209 8.50539e-08 Final line search alpha, max atom move = 0.5 4.25269e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 95.37 Neigh | 0.007303 | 0.007303 | 0.007303 | 0.0 | 0.39 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 1.05 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.05 Other | | 0.05915 | | | 3.14 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 191604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191604 -12.504475 -12.504475 -7.9146558 3.938235 -6.4288852 -21.253317 -12.504475 0 191700 -12.504767 -12.504767 0.75122944 1.2234847 1.4971102 -0.46690656 -12.504767 0 191800 -12.504771 -12.504771 -0.069519095 -0.068461435 0.04302708 -0.18312293 -12.504771 0 191900 -12.504771 -12.504771 -0.06104857 -0.02126704 0.080032481 -0.24191115 -12.504771 0 192000 -12.504772 -12.504772 -0.011468188 -0.0073940283 -0.013404727 -0.013605809 -12.504772 0 192100 -12.504772 -12.504772 0.00041405666 -0.0095580662 0.015741725 -0.0049414885 -12.504772 0 192200 -12.504772 -12.504772 -0.0005105137 5.229119e-05 -0.00068223817 -0.00090159412 -12.504772 0 192300 -12.504772 -12.504772 -0.00030478432 -0.00099995461 -0.00039541152 0.00048101317 -12.504772 0 192328 -12.504772 -12.504772 -2.090522e-07 8.0285602e-06 -1.5935461e-05 7.2797442e-06 -12.504772 0 Loop time of 2.23422 on 1 procs for 724 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5044753145 -12.5047717876 -12.5047717876 Force two-norm initial, final = 0.0751737 5.25407e-07 Force max component initial, final = 0.069617 1.36489e-07 Final line search alpha, max atom move = 0.5 6.82444e-08 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0845 | 2.0845 | 2.0845 | 0.0 | 93.30 Neigh | 0.0082874 | 0.0082874 | 0.0082874 | 0.0 | 0.37 Comm | 0.035499 | 0.035499 | 0.035499 | 0.0 | 1.59 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.1048 | | | 4.69 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 23 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 : 192328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192328 -12.50946 -12.50946 -7.1833586 6.0433535 -7.3832459 -20.210183 -12.50946 0 192400 -12.509741 -12.509741 0.12102819 -0.57687904 0.87311127 0.066852352 -12.509741 0 192500 -12.509746 -12.509746 -0.072281586 -0.099489799 -0.072212623 -0.045142337 -12.509746 0 192600 -12.509746 -12.509746 0.010170972 0.0047918986 0.017501792 0.0082192255 -12.509746 0 192700 -12.509746 -12.509746 -6.5092646e-05 0.00025432136 -0.00028548432 -0.00016411497 -12.509746 0 192800 -12.509746 -12.509746 -0.0014941137 -0.002067089 -0.0013738484 -0.0010414038 -12.509746 0 192900 -12.509746 -12.509746 5.2607218e-07 -1.4869451e-07 2.674872e-06 -9.4796097e-07 -12.509746 0 193000 -12.509746 -12.509746 2.9488015e-06 4.8099808e-06 2.0383538e-06 1.9980699e-06 -12.509746 0 193034 -12.509746 -12.509746 -5.0386564e-10 9.5033754e-10 -9.6544066e-10 -1.4964938e-09 -12.509746 0 Loop time of 2.15152 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5094601251 -12.5097463191 -12.5097463191 Force two-norm initial, final = 0.0744782 3.01014e-10 Force max component initial, final = 0.0661808 6.24772e-11 Final line search alpha, max atom move = 0.5 3.12386e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0154 | 2.0154 | 2.0154 | 0.0 | 93.67 Neigh | 0.025011 | 0.025011 | 0.025011 | 0.0 | 1.16 Comm | 0.035279 | 0.035279 | 0.035279 | 0.0 | 1.64 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.05 Other | | 0.07465 | | | 3.47 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 193034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193034 -12.513726 -12.513726 -6.3364534 6.146746 -8.0756045 -17.080502 -12.513726 0 193100 -12.513926 -12.513926 0.27418047 0.41512801 -0.2888031 0.6962165 -12.513926 0 193200 -12.51393 -12.51393 -0.094920363 -0.11306507 -0.082510321 -0.089185702 -12.51393 0 193300 -12.513931 -12.513931 0.12387475 0.13137722 0.051755507 0.18849152 -12.513931 0 193400 -12.513932 -12.513932 0.010215271 -0.13099201 0.055570795 0.10606703 -12.513932 0 193500 -12.513932 -12.513932 0.0080050254 0.0072129436 0.0037860997 0.013016033 -12.513932 0 193598 -12.513932 -12.513932 -0.00075219531 -0.00086123625 -0.00098838312 -0.00040696655 -12.513932 0 Loop time of 2.13679 on 1 procs for 564 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 = -12.51372646 -12.5139316973 -12.5139316973 Force two-norm initial, final = 0.0660981 4.70831e-06 Force max component initial, final = 0.0559165 3.23542e-06 Final line search alpha, max atom move = 1 3.23542e-06 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0431 | 2.0431 | 2.0431 | 0.0 | 95.62 Neigh | 0.011957 | 0.011957 | 0.011957 | 0.0 | 0.56 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 0.75 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.03 Other | | 0.06493 | | | 3.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 193598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193598 -12.516136 -12.516136 -3.241731 7.8715323 -8.1880298 -9.4086954 -12.516136 0 193600 -12.516144 -12.516144 -1.0706145 -1.0020228 -1.4909209 -0.71889967 -12.516144 0 193700 -12.516203 -12.516203 -0.030721818 -0.037921335 -0.02391215 -0.030331969 -12.516203 0 193800 -12.516203 -12.516203 -0.0019829692 -0.01865033 0.00084615899 0.011855264 -12.516203 0 193900 -12.516203 -12.516203 -5.0141968e-05 0.00060942205 -0.00048490504 -0.00027494292 -12.516203 0 193953 -12.516203 -12.516203 -6.1514314e-08 -1.4687401e-05 1.3134519e-05 1.3683395e-06 -12.516203 0 Loop time of 1.43386 on 1 procs for 355 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5161364531 -12.5162025365 -12.5162025365 Force two-norm initial, final = 0.048713 2.69337e-07 Force max component initial, final = 0.0307944 5.17363e-08 Final line search alpha, max atom move = 0.5 2.58682e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 93.82 Neigh | 0.0046418 | 0.0046418 | 0.0046418 | 0.0 | 0.32 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 1.60 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.03 Other | | 0.06056 | | | 4.22 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 193953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193953 -12.515468 -12.515468 1.1846088 8.3416265 -7.5602006 2.7724005 -12.515468 0 194000 -12.515478 -12.515478 0.014370689 0.12287424 -0.12642046 0.046658289 -12.515478 0 194100 -12.515478 -12.515478 0.0086354508 0.045891195 -0.00016173287 -0.019823109 -12.515478 0 194200 -12.515478 -12.515478 -0.021225534 -0.0054102596 -0.02777419 -0.030492153 -12.515478 0 194300 -12.515478 -12.515478 9.8599892e-05 -0.0010452887 -0.001107681 0.0024487694 -12.515478 0 194400 -12.515478 -12.515478 0.00016751867 0.00011214319 -3.4843845e-05 0.00042525666 -12.515478 0 194500 -12.515478 -12.515478 5.2823264e-06 -1.3620483e-07 4.8135261e-06 1.1169658e-05 -12.515478 0 194600 -12.515478 -12.515478 1.1402997e-07 -3.3158225e-09 2.2890134e-07 1.1650439e-07 -12.515478 0 194671 -12.515478 -12.515478 2.6420169e-10 1.3229323e-09 -5.9030377e-10 5.9976506e-11 -12.515478 0 Loop time of 1.89941 on 1 procs for 718 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5154679826 -12.515477753 -12.515477753 Force two-norm initial, final = 0.0379917 8.35473e-12 Force max component initial, final = 0.0272989 4.3288e-12 Final line search alpha, max atom move = 0.5 2.1644e-12 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7859 | 1.7859 | 1.7859 | 0.0 | 94.02 Neigh | 0.017502 | 0.017502 | 0.017502 | 0.0 | 0.92 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 1.18 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.05 Other | | 0.07262 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 194671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194671 -12.511113 -12.511113 7.3141514 8.36219 -5.373869 18.954133 -12.511113 0 194700 -12.511311 -12.511311 -0.13615847 -0.1717191 -0.27460152 0.037845224 -12.511311 0 194800 -12.511328 -12.511328 0.043569831 0.021047979 0.10924396 0.00041755453 -12.511328 0 194900 -12.511328 -12.511328 -0.010525449 -0.0031408396 -0.0011119327 -0.027323575 -12.511328 0 195000 -12.511328 -12.511328 -0.0052160584 0.0012503664 -0.011046981 -0.0058515607 -12.511328 0 195100 -12.511328 -12.511328 -0.0051968947 -0.0046055362 -0.001057008 -0.0099281397 -12.511328 0 195200 -12.511328 -12.511328 0.00032911199 0.00050863608 0.0011984773 -0.00071977738 -12.511328 0 195300 -12.511328 -12.511328 1.4292787e-05 1.2344053e-05 1.6765336e-05 1.3768972e-05 -12.511328 0 195340 -12.511328 -12.511328 6.3359139e-06 1.648989e-05 3.2683028e-06 -7.5045073e-07 -12.511328 0 Loop time of 2.43804 on 1 procs for 669 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5111127448 -12.5113283455 -12.5113283455 Force two-norm initial, final = 0.0711895 5.83944e-08 Force max component initial, final = 0.0620319 5.39745e-08 Final line search alpha, max atom move = 1 5.39745e-08 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3096 | 2.3096 | 2.3096 | 0.0 | 94.73 Neigh | 0.0071697 | 0.0071697 | 0.0071697 | 0.0 | 0.29 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 0.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.04 Other | | 0.1013 | | | 4.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 195340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195340 -12.503586 -12.503586 11.750917 7.0737139 -4.6939019 32.872939 -12.503586 0 195400 -12.504202 -12.504202 0.20199178 0.32851911 0.13023616 0.14722006 -12.504202 0 195500 -12.504221 -12.504221 -0.027367679 0.061996728 -0.0889584 -0.055141365 -12.504221 0 195600 -12.504222 -12.504222 -0.02985623 -0.030503498 0.06224047 -0.12130566 -12.504222 0 195700 -12.504222 -12.504222 -0.070466331 0.13474633 -0.22411766 -0.12202766 -12.504222 0 195800 -12.504222 -12.504222 -0.0083615003 -0.00033827055 -0.0039453361 -0.020800894 -12.504222 0 195900 -12.504222 -12.504222 -0.00051663128 -0.001256525 -0.001346261 0.0010528921 -12.504222 0 196000 -12.504222 -12.504222 4.7208937e-05 4.5384158e-05 2.6580152e-05 6.96625e-05 -12.504222 0 196046 -12.504222 -12.504222 -4.8968952e-09 2.0058141e-06 -4.2285775e-07 -1.597647e-06 -12.504222 0 Loop time of 2.09886 on 1 procs for 706 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5035863271 -12.5042217725 -12.5042217725 Force two-norm initial, final = 0.113443 5.81451e-08 Force max component initial, final = 0.107609 1.21301e-08 Final line search alpha, max atom move = 0.5 6.06504e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9895 | 1.9895 | 1.9895 | 0.0 | 94.79 Neigh | 0.015727 | 0.015727 | 0.015727 | 0.0 | 0.75 Comm | 0.031766 | 0.031766 | 0.031766 | 0.0 | 1.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.04 Other | | 0.06083 | | | 2.90 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 196046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196046 -12.494184 -12.494184 14.986042 4.0960406 -2.8537715 43.715856 -12.494184 0 196100 -12.495204 -12.495204 -0.08991386 0.12129576 0.097934944 -0.48897229 -12.495204 0 196200 -12.495242 -12.495242 -0.15688096 -0.99748799 0.3858259 0.14101922 -12.495242 0 196300 -12.495244 -12.495244 0.13575404 -0.013335241 0.20138291 0.21921443 -12.495244 0 196400 -12.495246 -12.495246 -0.14968068 -0.23621788 -0.1043771 -0.10844706 -12.495246 0 196500 -12.495247 -12.495247 -0.05110132 -0.023684395 -0.073648093 -0.055971473 -12.495247 0 196600 -12.495247 -12.495247 0.0010846872 0.00081256854 0.00098165744 0.0014598357 -12.495247 0 196700 -12.495247 -12.495247 -0.0037765298 -0.0072681314 -0.0024773557 -0.0015841022 -12.495247 0 196800 -12.495247 -12.495247 0.0004872182 0.00029406898 0.00054189128 0.00062569435 -12.495247 0 196900 -12.495247 -12.495247 8.0575992e-05 1.1662072e-05 0.00010149213 0.00012857377 -12.495247 0 197000 -12.495247 -12.495247 1.7087063e-05 -1.400333e-05 3.3233694e-05 3.2030827e-05 -12.495247 0 197039 -12.495247 -12.495247 2.674193e-06 1.7615072e-05 -1.4811686e-05 5.2191921e-06 -12.495247 0 Loop time of 2.33368 on 1 procs for 993 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 = -12.4941839863 -12.4952467771 -12.4952467771 Force two-norm initial, final = 0.14716 8.00851e-08 Force max component initial, final = 0.143157 5.77176e-08 Final line search alpha, max atom move = 1 5.77176e-08 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1853 | 2.1853 | 2.1853 | 0.0 | 93.64 Neigh | 0.014109 | 0.014109 | 0.014109 | 0.0 | 0.60 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 1.64 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.05 Other | | 0.09443 | | | 4.05 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 197039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197039 -12.484248 -12.484248 17.285046 3.0356406 -0.81045421 49.629951 -12.484248 0 197100 -12.485529 -12.485529 -0.42375775 -0.80684162 -0.78225962 0.31782798 -12.485529 0 197200 -12.48556 -12.48556 -0.1073663 -0.079819542 -0.047115313 -0.19516403 -12.48556 0 197300 -12.485561 -12.485561 -0.02999965 -0.051634961 -0.0076309538 -0.030733035 -12.485561 0 197400 -12.485561 -12.485561 -0.017687835 -0.013710889 -0.02173786 -0.017614755 -12.485561 0 197500 -12.485561 -12.485561 0.00044677549 -0.0007944667 0.001497379 0.00063741418 -12.485561 0 197571 -12.485561 -12.485561 -1.8480946e-05 -0.00025787124 -0.00043521824 0.00063764664 -12.485561 0 Loop time of 1.08877 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4842478552 -12.4855605239 -12.4855605239 Force two-norm initial, final = 0.166325 3.60813e-06 Force max component initial, final = 0.162602 2.08896e-06 Final line search alpha, max atom move = 1 2.08896e-06 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 92.81 Neigh | 0.017275 | 0.017275 | 0.017275 | 0.0 | 1.59 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 1.44 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.07 Other | | 0.04439 | | | 4.08 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 197571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197571 -12.474729 -12.474729 17.234464 1.7049635 -0.48232275 50.480752 -12.474729 0 197600 -12.475942 -12.475942 -1.285318 -1.7880409 -0.18523681 -1.8826762 -12.475942 0 197700 -12.476029 -12.476029 0.39977245 0.66882932 0.56175753 -0.031269507 -12.476029 0 197800 -12.476037 -12.476037 0.10801168 0.19119226 0.18574751 -0.052904736 -12.476037 0 197900 -12.476042 -12.476042 0.16275945 -0.13909981 0.36721449 0.26016368 -12.476042 0 198000 -12.476053 -12.476053 -0.020097714 -0.035976338 -0.045491446 0.021174642 -12.476053 0 198100 -12.476053 -12.476053 -0.00014777588 -0.0002872813 -0.0015729016 0.0014168552 -12.476053 0 198200 -12.476053 -12.476053 0.00020994478 -0.00035116232 0.00017309651 0.00080790014 -12.476053 0 198277 -12.476053 -12.476053 -5.0465766e-07 -2.638836e-05 1.933427e-05 5.5401175e-06 -12.476053 0 Loop time of 1.73236 on 1 procs for 706 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.474729203 -12.4760525449 -12.4760525449 Force two-norm initial, final = 0.168934 4.94234e-07 Force max component initial, final = 0.165485 1.18559e-07 Final line search alpha, max atom move = 0.5 5.92793e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 92.85 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 1.22 Comm | 0.040856 | 0.040856 | 0.040856 | 0.0 | 2.36 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.06068 | | | 3.50 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 198277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198277 -12.466089 -12.466089 16.794151 0.7538427 0.64262669 48.985984 -12.466089 0 198300 -12.467152 -12.467152 -0.61155001 -0.36526904 -0.7072324 -0.76214858 -12.467152 0 198400 -12.46729 -12.46729 -0.14805041 -0.0060475132 -0.3134638 -0.1246399 -12.46729 0 198500 -12.467292 -12.467292 -0.14546815 -0.10275475 -0.1698572 -0.16379251 -12.467292 0 198600 -12.467294 -12.467294 -0.1904934 -0.050887149 -0.3217966 -0.19879645 -12.467294 0 198700 -12.467297 -12.467297 0.015049051 -0.055073673 0.12677047 -0.026549638 -12.467297 0 198800 -12.467298 -12.467298 -0.032501338 0.028659357 -0.005090961 -0.12107241 -12.467298 0 198900 -12.467298 -12.467298 -0.022336195 -0.035947576 -0.093648447 0.062587438 -12.467298 0 199000 -12.467298 -12.467298 -0.0073325827 -0.0060332562 -0.0011998248 -0.014764667 -12.467298 0 199100 -12.467298 -12.467298 -0.0066513489 -0.0045954155 -0.0067496421 -0.0086089892 -12.467298 0 199200 -12.467298 -12.467298 -0.00010344185 -0.00018405671 0.00039772379 -0.00052399262 -12.467298 0 199300 -12.467298 -12.467298 0.00069039953 0.0010435465 0.00080491451 0.00022273754 -12.467298 0 199378 -12.467298 -12.467298 7.1730291e-07 -1.1622848e-06 1.7680678e-05 -1.4366485e-05 -12.467298 0 Loop time of 2.80237 on 1 procs for 1101 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 = -12.4660890463 -12.467297852 -12.467297852 Force two-norm initial, final = 0.163769 8.27113e-08 Force max component initial, final = 0.16068 5.80261e-08 Final line search alpha, max atom move = 1 5.80261e-08 Iterations, force evaluations = 1101 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6396 | 2.6396 | 2.6396 | 0.0 | 94.19 Neigh | 0.015748 | 0.015748 | 0.015748 | 0.0 | 0.56 Comm | 0.030719 | 0.030719 | 0.030719 | 0.0 | 1.10 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.05 Other | | 0.1146 | | | 4.09 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 199378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199378 -12.4586 -12.4586 13.699106 -2.1287211 0.0042920186 43.221746 -12.4586 0 199400 -12.459465 -12.459465 -1.1405892 -0.65656709 -1.3861215 -1.3790791 -12.459465 0 199500 -12.459511 -12.459511 -0.050042216 1.3268233 -0.4091684 -1.0677815 -12.459511 0 199600 -12.459557 -12.459557 -0.045939566 -0.0074144966 -0.082737836 -0.047666367 -12.459557 0 199700 -12.459558 -12.459558 -0.02112388 -0.045648892 -0.0020345165 -0.015688231 -12.459558 0 199800 -12.459558 -12.459558 0.061077846 0.091702602 0.033078507 0.058452429 -12.459558 0 199900 -12.459558 -12.459558 -0.036331989 -0.060819178 0.0019499099 -0.050126698 -12.459558 0 200000 -12.459558 -12.459558 0.0089107777 0.018035388 -0.0089680622 0.017665007 -12.459558 0 200100 -12.459558 -12.459558 0.0013666171 0.0074479461 0.01259417 -0.015942265 -12.459558 0 200200 -12.459558 -12.459558 -0.00055813565 -0.00067653987 -0.00048267125 -0.00051519582 -12.459558 0 200300 -12.459558 -12.459558 2.5700912e-05 9.6019466e-06 1.2775376e-05 5.4725413e-05 -12.459558 0 200400 -12.459558 -12.459558 1.2689882e-06 3.1829311e-06 2.2148673e-06 -1.5908338e-06 -12.459558 0 200411 -12.459558 -12.459558 4.0433488e-07 1.1875703e-07 1.7957251e-06 -7.0147747e-07 -12.459558 0 Loop time of 2.89887 on 1 procs for 1033 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 = -12.4585997748 -12.4595579608 -12.4595579608 Force two-norm initial, final = 0.144722 6.59014e-09 Force max component initial, final = 0.141858 5.89648e-09 Final line search alpha, max atom move = 1 5.89648e-09 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7318 | 2.7318 | 2.7318 | 0.0 | 94.24 Neigh | 0.0099874 | 0.0099874 | 0.0099874 | 0.0 | 0.34 Comm | 0.028218 | 0.028218 | 0.028218 | 0.0 | 0.97 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.05 Other | | 0.1272 | | | 4.39 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200411 -12.452119 -12.452119 12.174149 -1.903811 0.32079008 38.105468 -12.452119 0 200500 -12.452856 -12.452856 0.2891861 0.16866183 0.28802854 0.41086794 -12.452856 0 200600 -12.452866 -12.452866 0.017087679 0.011747757 0.022990547 0.016524733 -12.452866 0 200700 -12.452866 -12.452866 0.010284214 0.010013856 0.011448143 0.0093906418 -12.452866 0 200800 -12.452866 -12.452866 -0.01460115 -0.016572976 -0.016904354 -0.01032612 -12.452866 0 200900 -12.452866 -12.452866 0.002228263 0.0061775162 0.0030991146 -0.0025918418 -12.452866 0 201000 -12.452866 -12.452866 0.0011251803 -0.0029126108 0.006673644 -0.00038549234 -12.452866 0 201100 -12.452866 -12.452866 -0.0051849194 -0.0054339013 -0.0053869831 -0.0047338736 -12.452866 0 201200 -12.452866 -12.452866 -0.0010019636 -0.0005085992 -0.0021330713 -0.00036422033 -12.452866 0 201300 -12.452866 -12.452866 7.033296e-05 -0.00013859414 0.00014285536 0.00020673766 -12.452866 0 201400 -12.452866 -12.452866 1.4118277e-05 1.83178e-05 1.7491792e-05 6.5452369e-06 -12.452866 0 201468 -12.452866 -12.452866 -1.6911301e-09 2.9323516e-08 -2.5662381e-08 -8.734525e-09 -12.452866 0 Loop time of 2.8504 on 1 procs for 1057 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4521192284 -12.4528657161 -12.4528657161 Force two-norm initial, final = 0.1276 2.98957e-09 Force max component initial, final = 0.125131 7.78071e-10 Final line search alpha, max atom move = 0.5 3.89035e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6563 | 2.6563 | 2.6563 | 0.0 | 93.19 Neigh | 0.011241 | 0.011241 | 0.011241 | 0.0 | 0.39 Comm | 0.028692 | 0.028692 | 0.028692 | 0.0 | 1.01 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.05 Other | | 0.1525 | | | 5.35 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 201468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201468 -12.446709 -12.446709 9.5573551 -2.6610756 -0.065916827 31.399058 -12.446709 0 201500 -12.447188 -12.447188 -0.76472004 0.39082828 -1.1601757 -1.5248128 -12.447188 0 201600 -12.447236 -12.447236 -0.16559082 -0.33560893 0.012169088 -0.17333261 -12.447236 0 201700 -12.447236 -12.447236 -0.0018841875 -0.011363618 0.0088045313 -0.0030934754 -12.447236 0 201800 -12.447236 -12.447236 5.9242055e-07 0.00033170256 -3.4814511e-05 -0.00029511079 -12.447236 0 201899 -12.447236 -12.447236 -5.7135841e-05 1.7484205e-06 -4.8391916e-05 -0.00012476403 -12.447236 0 Loop time of 1.41595 on 1 procs for 431 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4467094145 -12.4472356543 -12.4472356543 Force two-norm initial, final = 0.105471 4.91624e-07 Force max component initial, final = 0.103158 4.09892e-07 Final line search alpha, max atom move = 1 4.09892e-07 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2965 | 1.2965 | 1.2965 | 0.0 | 91.56 Neigh | 0.0099583 | 0.0099583 | 0.0099583 | 0.0 | 0.70 Comm | 0.039961 | 0.039961 | 0.039961 | 0.0 | 2.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.06877 | | | 4.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 201899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201899 -12.442279 -12.442279 8.3632742 -1.9527953 0.30177281 26.740845 -12.442279 0 201900 -12.442299 -12.442299 -5.1099257 -6.5000914 -5.7612222 -3.0684634 -12.442299 0 202000 -12.442653 -12.442653 -0.013177294 -0.025035294 0.0094667669 -0.023963357 -12.442653 0 202100 -12.442654 -12.442654 -0.0091234529 -0.0067852208 -0.0034110842 -0.017174054 -12.442654 0 202200 -12.442654 -12.442654 -0.00059094742 -0.0029240553 -0.0012370147 0.0023882277 -12.442654 0 202300 -12.442654 -12.442654 5.1383243e-05 -2.5572606e-05 8.0443168e-05 9.9279167e-05 -12.442654 0 202375 -12.442654 -12.442654 -6.741478e-05 -0.00011640932 -7.4105654e-05 -1.1729368e-05 -12.442654 0 Loop time of 1.02474 on 1 procs for 476 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 = -12.4422793914 -12.4426535604 -12.4426535604 Force two-norm initial, final = 0.0896804 5.16558e-07 Force max component initial, final = 0.0878887 3.82749e-07 Final line search alpha, max atom move = 1 3.82749e-07 Iterations, force evaluations = 476 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96312 | 0.96312 | 0.96312 | 0.0 | 93.99 Neigh | 0.0083239 | 0.0083239 | 0.0083239 | 0.0 | 0.81 Comm | 0.013024 | 0.013024 | 0.013024 | 0.0 | 1.27 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.06 Other | | 0.03958 | | | 3.86 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 202375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202375 -12.438812 -12.438812 6.5564375 -1.6985229 0.25173025 21.116105 -12.438812 0 202400 -12.439032 -12.439032 0.4122438 -0.61273579 1.5232671 0.32620013 -12.439032 0 202500 -12.439045 -12.439045 0.13189511 -0.16430729 -0.059894125 0.61988674 -12.439045 0 202600 -12.439047 -12.439047 -0.0058777616 0.075694335 -0.1600644 0.066736781 -12.439047 0 202700 -12.439048 -12.439048 -0.040299444 0.192173 -0.15956462 -0.15350671 -12.439048 0 202800 -12.439049 -12.439049 -0.0010061859 -0.042128108 0.060359862 -0.021250312 -12.439049 0 202900 -12.439049 -12.439049 -0.0072881066 -0.022870233 0.029047797 -0.028041884 -12.439049 0 203000 -12.439049 -12.439049 -0.0057897221 0.00098854173 -0.013694437 -0.004663271 -12.439049 0 203100 -12.439049 -12.439049 0.00067531865 0.0043067042 -0.0087757874 0.0064950392 -12.439049 0 203200 -12.439049 -12.439049 -0.0025830647 -0.0028635984 -0.004017135 -0.0008684607 -12.439049 0 203286 -12.439049 -12.439049 2.8907931e-05 2.3971128e-05 6.2198316e-05 5.5434891e-07 -12.439049 0 Loop time of 3.37851 on 1 procs for 911 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 = -12.4388124421 -12.4390488589 -12.4390488589 Force two-norm initial, final = 0.0708601 2.1948e-07 Force max component initial, final = 0.0694264 2.04551e-07 Final line search alpha, max atom move = 1 2.04551e-07 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2401 | 3.2401 | 3.2401 | 0.0 | 95.90 Neigh | 0.0053945 | 0.0053945 | 0.0053945 | 0.0 | 0.16 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 0.73 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.04 Other | | 0.1067 | | | 3.16 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 203286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203286 -12.436242 -12.436242 4.8390757 -1.3409724 0.18854635 15.669653 -12.436242 0 203300 -12.436353 -12.436353 0.6920497 4.3387139 -2.1551431 -0.10742165 -12.436353 0 203400 -12.436374 -12.436374 0.0028075246 0.0086564793 0.0065137101 -0.0067476156 -12.436374 0 203500 -12.436374 -12.436374 0.0058667442 0.0015584188 0.0060132782 0.010028536 -12.436374 0 203600 -12.436374 -12.436374 -0.00010897414 -7.0191788e-05 1.8320993e-06 -0.00025856274 -12.436374 0 203631 -12.436374 -12.436374 -6.3520635e-06 4.1848289e-06 6.505533e-05 -8.829635e-05 -12.436374 0 Loop time of 0.89596 on 1 procs for 345 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 = -12.4362418131 -12.4363739484 -12.4363739484 Force two-norm initial, final = 0.0526078 5.67654e-07 Force max component initial, final = 0.051534 2.90388e-07 Final line search alpha, max atom move = 1 2.90388e-07 Iterations, force evaluations = 345 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85227 | 0.85227 | 0.85227 | 0.0 | 95.12 Neigh | 0.0035062 | 0.0035062 | 0.0035062 | 0.0 | 0.39 Comm | 0.0095315 | 0.0095315 | 0.0095315 | 0.0 | 1.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.03011 | | | 3.36 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203631 -12.434529 -12.434529 3.2059782 -0.92150143 0.11953949 10.419897 -12.434529 0 203700 -12.434585 -12.434585 0.23844104 0.7978526 0.13698484 -0.21951431 -12.434585 0 203800 -12.434587 -12.434587 -0.054065187 -0.15466836 0.19602998 -0.20355718 -12.434587 0 203900 -12.434588 -12.434588 -0.17548499 -0.20739799 -0.25565908 -0.063397912 -12.434588 0 204000 -12.434588 -12.434588 -0.065600069 -0.078412318 -0.12307787 0.0046899809 -12.434588 0 204100 -12.434589 -12.434589 -0.018873947 -0.043022397 -0.013781002 0.00018155683 -12.434589 0 204200 -12.434589 -12.434589 -0.0069270001 -0.015747538 -0.015204613 0.01017115 -12.434589 0 204300 -12.434589 -12.434589 -0.00090183464 -0.0011997687 -0.0011208784 -0.0003848568 -12.434589 0 204400 -12.434589 -12.434589 0.00018511345 -0.00029995168 -0.00028956699 0.001144859 -12.434589 0 204500 -12.434589 -12.434589 2.5207373e-05 -6.3705114e-05 9.4350953e-05 4.4976281e-05 -12.434589 0 204600 -12.434589 -12.434589 3.7503427e-05 3.8601681e-05 0.0001309926 -5.7084003e-05 -12.434589 0 204700 -12.434589 -12.434589 -3.3521561e-06 -3.1121684e-06 -4.3491848e-06 -2.5951152e-06 -12.434589 0 204800 -12.434589 -12.434589 6.6621194e-07 4.465718e-07 3.5739714e-07 1.1946669e-06 -12.434589 0 204900 -12.434589 -12.434589 -5.9246991e-08 3.1479375e-07 2.9507722e-08 -5.2204244e-07 -12.434589 0 205000 -12.434589 -12.434589 -3.4344403e-07 -1.0567062e-06 -1.521315e-07 1.7850564e-07 -12.434589 0 205037 -12.434589 -12.434589 -5.289754e-08 6.6955125e-09 6.5472529e-09 -1.7193539e-07 -12.434589 0 Loop time of 3.64843 on 1 procs for 1406 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4345291853 -12.4345885617 -12.4345885617 Force two-norm initial, final = 0.0349925 1.09825e-09 Force max component initial, final = 0.0342761 5.65581e-10 Final line search alpha, max atom move = 0.5 2.82791e-10 Iterations, force evaluations = 1406 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4499 | 3.4499 | 3.4499 | 0.0 | 94.56 Neigh | 0.0045869 | 0.0045869 | 0.0045869 | 0.0 | 0.13 Comm | 0.039191 | 0.039191 | 0.039191 | 0.0 | 1.07 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.05 Other | | 0.1526 | | | 4.18 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205037 -12.433648 -12.433648 1.6450915 -0.47112395 0.048816073 5.3575823 -12.433648 0 205100 -12.433663 -12.433663 0.022820909 0.033461884 -0.04023196 0.075232801 -12.433663 0 205200 -12.433664 -12.433664 -0.029799785 -0.047007197 -0.075436507 0.03304435 -12.433664 0 205300 -12.433664 -12.433664 -0.017468305 -0.0081167643 -0.026628406 -0.017659746 -12.433664 0 205372 -12.433664 -12.433664 -0.00081843153 -0.00036775755 -0.0012256154 -0.00086192167 -12.433664 0 Loop time of 1.11707 on 1 procs for 335 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4336478422 -12.4336638109 -12.4336638109 Force two-norm initial, final = 0.0179916 5.09819e-06 Force max component initial, final = 0.0176263 4.03252e-06 Final line search alpha, max atom move = 1 4.03252e-06 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 95.93 Neigh | 0.0030539 | 0.0030539 | 0.0030539 | 0.0 | 0.27 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 0.91 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.04 Other | | 0.03166 | | | 2.83 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 205372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205372 -12.433584 -12.433584 0.14029927 -0.014812983 -0.022641126 0.45835192 -12.433584 0 205400 -12.433584 -12.433584 -0.00025376462 0.0012485658 -0.0023903486 0.00038048901 -12.433584 0 205500 -12.433584 -12.433584 0.00034995788 1.8845578e-05 0.00065778585 0.00037324222 -12.433584 0 205530 -12.433584 -12.433584 6.3137359e-05 0.0001730558 -5.6228983e-05 7.2585266e-05 -12.433584 0 Loop time of 0.379397 on 1 procs for 158 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 = -12.4335839743 -12.433584094 -12.433584094 Force two-norm initial, final = 0.0015363 6.76843e-07 Force max component initial, final = 0.00150808 5.69396e-07 Final line search alpha, max atom move = 1 5.69396e-07 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35976 | 0.35976 | 0.35976 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045571 | 0.0045571 | 0.0045571 | 0.0 | 1.20 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.06 Other | | 0.01481 | | | 3.90 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 205530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205530 -12.434337 -12.434337 -1.3218167 0.4280997 -0.090116586 -4.3034331 -12.434337 0 205600 -12.434348 -12.434348 0.0030553858 0.0067271313 -0.012028757 0.014467783 -12.434348 0 205700 -12.434348 -12.434348 0.000697451 -0.027072346 0.0092631947 0.019901504 -12.434348 0 205800 -12.434348 -12.434348 -0.00023098645 -0.0047916389 0.00026645338 0.0038322262 -12.434348 0 205900 -12.434348 -12.434348 -0.0004401691 -0.00094526012 0.00123386 -0.0016091072 -12.434348 0 206000 -12.434348 -12.434348 -1.3705999e-05 -9.3824382e-06 -1.2669052e-05 -1.9066506e-05 -12.434348 0 206100 -12.434348 -12.434348 -1.6209428e-06 -1.8565553e-07 -1.9551509e-06 -2.722022e-06 -12.434348 0 206178 -12.434348 -12.434348 -1.3412572e-08 -8.4309016e-08 -3.4888461e-08 7.8959761e-08 -12.434348 0 Loop time of 1.64693 on 1 procs for 648 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 = -12.4343371762 -12.4343478539 -12.4343478539 Force two-norm initial, final = 0.0144691 6.21557e-10 Force max component initial, final = 0.0141593 2.77378e-10 Final line search alpha, max atom move = 1 2.77378e-10 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 92.94 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.06 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 2.37 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.07532 | | | 4.57 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 206178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206178 -12.43592 -12.43592 -2.7591595 0.83721565 -0.15610563 -8.9585885 -12.43592 0 206200 -12.435963 -12.435963 0.37904303 0.275517 0.69036993 0.17124215 -12.435963 0 206300 -12.435968 -12.435968 0.37861353 0.40560503 0.25717475 0.47306079 -12.435968 0 206400 -12.435968 -12.435968 -0.011508881 -0.01508748 -0.010970428 -0.0084687361 -12.435968 0 206500 -12.435968 -12.435968 0.011908254 0.0045906267 0.020073373 0.011060763 -12.435968 0 206600 -12.435968 -12.435968 -0.0028028165 -0.0027500153 -0.0025070996 -0.0031513347 -12.435968 0 206631 -12.435968 -12.435968 0.00038897407 0.00025129061 0.0006759268 0.00023970478 -12.435968 0 Loop time of 1.64693 on 1 procs for 453 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 = -12.4359204519 -12.4359676298 -12.4359676298 Force two-norm initial, final = 0.0301018 2.6159e-06 Force max component initial, final = 0.0294741 2.22356e-06 Final line search alpha, max atom move = 1 2.22356e-06 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5167 | 1.5167 | 1.5167 | 0.0 | 92.09 Neigh | 0.0041268 | 0.0041268 | 0.0041268 | 0.0 | 0.25 Comm | 0.025512 | 0.025512 | 0.025512 | 0.0 | 1.55 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.04 Other | | 0.0998 | | | 6.06 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 206631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206631 -12.43836 -12.43836 -4.1837472 1.1947871 -0.2173147 -13.528714 -12.43836 0 206700 -12.438468 -12.438468 -0.17893596 -0.10741458 0.043151449 -0.47254475 -12.438468 0 206800 -12.438469 -12.438469 -0.036244788 -0.036664181 0.0075914248 -0.079661608 -12.438469 0 206900 -12.438469 -12.438469 -0.0074651542 -0.044821542 0.026437592 -0.0040115127 -12.438469 0 207000 -12.438469 -12.438469 0.014105451 -0.0014470772 0.038179177 0.0055842526 -12.438469 0 207100 -12.438469 -12.438469 -0.0046821394 -0.0095668644 -0.0044643471 -1.5206854e-05 -12.438469 0 207200 -12.438469 -12.438469 0.00017106335 0.001073709 7.6273414e-05 -0.00063679237 -12.438469 0 207300 -12.438469 -12.438469 1.2984377e-05 -2.5448518e-05 1.7210195e-05 4.7191454e-05 -12.438469 0 207335 -12.438469 -12.438469 -3.8334912e-06 4.809397e-07 -2.190777e-06 -9.7906363e-06 -12.438469 0 Loop time of 2.19855 on 1 procs for 704 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4383596547 -12.4384694353 -12.4384694353 Force two-norm initial, final = 0.0454355 1.22326e-07 Force max component initial, final = 0.044504 3.22072e-08 Final line search alpha, max atom move = 0.5 1.61036e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0624 | 2.0624 | 2.0624 | 0.0 | 93.81 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.53 Comm | 0.018717 | 0.018717 | 0.018717 | 0.0 | 0.85 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.04 Other | | 0.1048 | | | 4.77 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 207335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207335 -12.441692 -12.441692 -5.607048 1.4790374 -0.27281209 -18.027369 -12.441692 0 207400 -12.441882 -12.441882 0.47447237 0.96671774 0.23472782 0.22197156 -12.441882 0 207500 -12.441891 -12.441891 -0.049275653 -0.085140986 -0.086711641 0.024025668 -12.441891 0 207600 -12.441891 -12.441891 -0.011869108 -0.013296802 -0.022495694 0.00018517095 -12.441891 0 207700 -12.441891 -12.441891 0.095148713 0.042727755 0.098918786 0.1437996 -12.441891 0 207800 -12.441891 -12.441891 0.00081326029 0.0011099192 0.0015754802 -0.00024561852 -12.441891 0 207900 -12.441891 -12.441891 0.00098402879 0.0013106253 -0.00067378914 0.0023152502 -12.441891 0 208000 -12.441891 -12.441891 0.00030085937 0.00052669834 0.00014932555 0.00022655421 -12.441891 0 208100 -12.441891 -12.441891 -1.5785744e-05 -0.00010211698 -0.000102348 0.00015710775 -12.441891 0 208200 -12.441891 -12.441891 -1.912979e-06 -4.9359663e-05 -6.1456729e-05 0.00010507745 -12.441891 0 208245 -12.441891 -12.441891 5.787034e-05 9.9837607e-05 0.00012382809 -5.0054679e-05 -12.441891 0 Loop time of 2.42786 on 1 procs for 910 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 = -12.44169212 -12.4418911087 -12.4418911087 Force two-norm initial, final = 0.0605098 6.79835e-07 Force max component initial, final = 0.0592908 4.07163e-07 Final line search alpha, max atom move = 1 4.07163e-07 Iterations, force evaluations = 910 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2927 | 2.2927 | 2.2927 | 0.0 | 94.43 Neigh | 0.006351 | 0.006351 | 0.006351 | 0.0 | 0.26 Comm | 0.047771 | 0.047771 | 0.047771 | 0.0 | 1.97 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.06 Other | | 0.07943 | | | 3.27 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 208245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208245 -12.445967 -12.445967 -6.3574929 2.5449213 -0.1958368 -21.421563 -12.445967 0 208300 -12.446267 -12.446267 0.23047959 0.8832094 0.035166544 -0.22693719 -12.446267 0 208400 -12.446279 -12.446279 0.012712422 0.069579394 -0.05558674 0.024144612 -12.446279 0 208500 -12.446279 -12.446279 0.00016561873 0.0048770645 -0.0025899901 -0.0017902182 -12.446279 0 208600 -12.446279 -12.446279 0.00015471077 0.00016234717 0.00016661795 0.00013516718 -12.446279 0 208609 -12.446279 -12.446279 -8.5770236e-06 0.00039227034 -0.00036737763 -5.0623778e-05 -12.446279 0 Loop time of 1.09462 on 1 procs for 364 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 = -12.4459666798 -12.4462787665 -12.4462787665 Force two-norm initial, final = 0.0722347 1.81143e-06 Force max component initial, final = 0.070435 1.28932e-06 Final line search alpha, max atom move = 1 1.28932e-06 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96896 | 0.96896 | 0.96896 | 0.0 | 88.52 Neigh | 0.025441 | 0.025441 | 0.025441 | 0.0 | 2.32 Comm | 0.010387 | 0.010387 | 0.010387 | 0.0 | 0.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.017198 | 0.017198 | 0.017198 | 0.0 | 1.57 Other | | 0.07253 | | | 6.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 208609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208609 -12.451272 -12.451272 -7.8088679 2.5912103 -0.22336448 -25.79445 -12.451272 0 208700 -12.451695 -12.451695 -0.034486029 0.83144973 0.24672414 -1.181632 -12.451695 0 208800 -12.45171 -12.45171 0.39456939 0.76285377 0.84206537 -0.42121098 -12.45171 0 208900 -12.451712 -12.451712 0.079776976 0.21788623 -0.086110496 0.1075552 -12.451712 0 209000 -12.451712 -12.451712 -0.082307651 -0.1870298 0.22642495 -0.28631811 -12.451712 0 209100 -12.451713 -12.451713 0.00097069236 0.003211662 0.0001556702 -0.00045525517 -12.451713 0 209200 -12.451713 -12.451713 0.00018060481 -9.2667497e-05 0.00063450056 -1.8634992e-08 -12.451713 0 209300 -12.451713 -12.451713 5.4803419e-05 0.00027497828 -7.5182774e-05 -3.5385249e-05 -12.451713 0 209315 -12.451713 -12.451713 7.0891936e-10 -3.1418333e-07 -6.8630039e-08 3.8494012e-07 -12.451713 0 Loop time of 1.51239 on 1 procs for 706 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4512716631 -12.4517125917 -12.4517125917 Force two-norm initial, final = 0.0867868 4.18461e-08 Force max component initial, final = 0.0847844 1.04661e-08 Final line search alpha, max atom move = 0.5 5.23303e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4242 | 1.4242 | 1.4242 | 0.0 | 94.17 Neigh | 0.011806 | 0.011806 | 0.011806 | 0.0 | 0.78 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 1.25 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.05643 | | | 3.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 209315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209315 -12.457579 -12.457579 -9.8643228 1.5788134 -0.32559125 -30.846191 -12.457579 0 209400 -12.458198 -12.458198 0.091183576 0.21043305 -0.75199302 0.81511069 -12.458198 0 209500 -12.458202 -12.458202 -0.018351632 -0.029056947 -0.011168408 -0.01482954 -12.458202 0 209600 -12.458203 -12.458203 0.01270238 -0.00062839305 0.035426074 0.0033094583 -12.458203 0 209700 -12.458203 -12.458203 -0.017958574 -0.019869389 -0.030059579 -0.0039467533 -12.458203 0 209800 -12.458203 -12.458203 2.6232167e-05 -0.00013219531 4.6009316e-05 0.0001648825 -12.458203 0 209816 -12.458203 -12.458203 -4.5674597e-06 -2.0258666e-06 -1.647082e-05 4.7943071e-06 -12.458203 0 Loop time of 1.14054 on 1 procs for 501 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 = -12.4575793681 -12.4582025428 -12.4582025428 Force two-norm initial, final = 0.103307 1.02726e-07 Force max component initial, final = 0.10135 5.4095e-08 Final line search alpha, max atom move = 1 5.4095e-08 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 90.20 Neigh | 0.032686 | 0.032686 | 0.032686 | 0.0 | 2.87 Comm | 0.01347 | 0.01347 | 0.01347 | 0.0 | 1.18 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.05 Other | | 0.06497 | | | 5.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 209816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209816 -12.464973 -12.464973 -10.196772 2.8843143 0.0049472183 -33.479578 -12.464973 0 209900 -12.46575 -12.46575 0.16196857 -0.24201645 -0.30839968 1.0363219 -12.46575 0 210000 -12.465765 -12.465765 0.15356364 0.23488826 0.002995743 0.22280692 -12.465765 0 210100 -12.465766 -12.465766 -0.2223003 -0.43100875 0.11382239 -0.34971455 -12.465766 0 210200 -12.465769 -12.465769 -0.00072319007 0.057961661 -0.021906172 -0.03822506 -12.465769 0 210300 -12.465769 -12.465769 -0.023047224 -0.014406026 -0.03002037 -0.024715276 -12.465769 0 210400 -12.465769 -12.465769 -0.016260394 -0.0095675687 -0.058568426 0.019354812 -12.465769 0 210500 -12.465769 -12.465769 -0.0062766706 0.0021697698 0.0032630389 -0.024262821 -12.465769 0 210600 -12.465769 -12.465769 -0.048149739 -0.062361504 -0.028177787 -0.053909925 -12.465769 0 210700 -12.465769 -12.465769 6.1224022e-05 -0.00070215221 0.0016437733 -0.00075794904 -12.465769 0 210800 -12.465769 -12.465769 0.00043041775 0.00022991833 0.00069373903 0.0003675959 -12.465769 0 210900 -12.465769 -12.465769 -0.0002255872 -0.00015480096 -0.00025162205 -0.0002703386 -12.465769 0 210911 -12.465769 -12.465769 -0.00013624453 -0.00025498797 -2.0994415e-05 -0.0001327512 -12.465769 0 Loop time of 3.61677 on 1 procs for 1095 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 = -12.4649730732 -12.4657688379 -12.4657688379 Force two-norm initial, final = 0.112461 1.02113e-06 Force max component initial, final = 0.109951 8.36908e-07 Final line search alpha, max atom move = 1 8.36908e-07 Iterations, force evaluations = 1095 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4024 | 3.4024 | 3.4024 | 0.0 | 94.07 Neigh | 0.016555 | 0.016555 | 0.016555 | 0.0 | 0.46 Comm | 0.066111 | 0.066111 | 0.066111 | 0.0 | 1.83 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.04 Other | | 0.1299 | | | 3.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 210911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210911 -12.473462 -12.473462 -12.786787 -0.3322292 -0.10288815 -37.925244 -12.473462 0 211000 -12.474426 -12.474426 0.097287549 0.75491264 -0.66801284 0.20496284 -12.474426 0 211100 -12.474447 -12.474447 0.017910574 0.53931927 -0.7428152 0.25722766 -12.474447 0 211200 -12.474449 -12.474449 0.086380797 -0.00049930791 -0.087918576 0.34756028 -12.474449 0 211300 -12.474449 -12.474449 0.019992529 -0.023104541 -0.01268811 0.095770238 -12.474449 0 211400 -12.47445 -12.47445 0.011766939 0.0040722136 0.015919714 0.01530889 -12.47445 0 211500 -12.47445 -12.47445 0.0032802953 0.0074626519 0.0047206005 -0.0023423666 -12.47445 0 211600 -12.47445 -12.47445 0.0026158476 -0.0028883383 -0.00037666875 0.01111255 -12.47445 0 211700 -12.47445 -12.47445 0.00024005016 0.00038498331 0.00016359132 0.00017157586 -12.47445 0 211754 -12.47445 -12.47445 -0.00014142367 -0.00021244894 -7.6955731e-05 -0.00013486633 -12.47445 0 Loop time of 1.81828 on 1 procs for 843 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 = -12.4734622159 -12.4744495882 -12.4744495882 Force two-norm initial, final = 0.126835 9.91859e-07 Force max component initial, final = 0.124488 6.96887e-07 Final line search alpha, max atom move = 1 6.96887e-07 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6944 | 1.6944 | 1.6944 | 0.0 | 93.19 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 1.22 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 1.94 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.06527 | | | 3.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 211754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211754 -12.482888 -12.482888 -13.72418 -1.3323447 0.22240504 -40.062601 -12.482888 0 211800 -12.483924 -12.483924 0.68485103 1.9511493 -0.65960822 0.76301203 -12.483924 0 211900 -12.483963 -12.483963 1.0516887 0.95900419 1.902754 0.29330792 -12.483963 0 212000 -12.483981 -12.483981 -0.19028112 -0.65751418 0.16975463 -0.0830838 -12.483981 0 212100 -12.48399 -12.48399 -0.27797889 -0.013623535 -1.1045571 0.28424402 -12.48399 0 212200 -12.484005 -12.484005 0.020419408 0.018576791 0.052644903 -0.0099634678 -12.484005 0 212300 -12.484005 -12.484005 -0.015756747 -0.019183627 -0.015598731 -0.012487884 -12.484005 0 212400 -12.484005 -12.484005 0.016019774 0.015798975 0.008449659 0.023810687 -12.484005 0 212500 -12.484005 -12.484005 0.0025055461 0.01287153 0.0067046339 -0.012059526 -12.484005 0 212600 -12.484005 -12.484005 -0.00030135832 -0.00026515242 -0.0018002981 0.0011613755 -12.484005 0 212700 -12.484005 -12.484005 -0.00020723247 -0.00041264048 0.00026839087 -0.00047744781 -12.484005 0 212800 -12.484005 -12.484005 0.00054965395 0.00054935297 0.00067112488 0.00042848401 -12.484005 0 212900 -12.484005 -12.484005 -0.00015721841 -0.0002280064 -0.00033725592 9.3607097e-05 -12.484005 0 212981 -12.484005 -12.484005 -3.1816289e-07 -1.9305919e-07 -3.3008343e-07 -4.3134605e-07 -12.484005 0 Loop time of 3.02804 on 1 procs for 1227 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 = -12.4828877988 -12.4840052504 -12.4840052504 Force two-norm initial, final = 0.134043 2.05108e-09 Force max component initial, final = 0.131424 1.41508e-09 Final line search alpha, max atom move = 1 1.41508e-09 Iterations, force evaluations = 1227 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8694 | 2.8694 | 2.8694 | 0.0 | 94.76 Neigh | 0.014578 | 0.014578 | 0.014578 | 0.0 | 0.48 Comm | 0.032346 | 0.032346 | 0.032346 | 0.0 | 1.07 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.05 Other | | 0.1099 | | | 3.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 212981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212981 -12.492738 -12.492738 -13.987856 -2.1810744 0.32124732 -40.103741 -12.492738 0 213000 -12.493682 -12.493682 -0.7490739 -1.2102075 -1.9790231 0.94200886 -12.493682 0 213100 -12.493869 -12.493869 -5.1774951 -6.8605215 -3.4387339 -5.2332298 -12.493869 0 213200 -12.493877 -12.493877 0.28946734 0.36822753 -0.01730357 0.51747807 -12.493877 0 213300 -12.493878 -12.493878 -0.0027883627 -0.1241257 0.13517146 -0.019410852 -12.493878 0 213400 -12.493878 -12.493878 -0.014232988 -0.015195754 -0.014071648 -0.013431562 -12.493878 0 213500 -12.493878 -12.493878 -0.011225007 0.015652323 0.0014024258 -0.050729769 -12.493878 0 213600 -12.493878 -12.493878 0.0050382381 0.012569296 0.012334076 -0.009788657 -12.493878 0 213700 -12.493878 -12.493878 0.0030544902 0.0020191964 0.0024465111 0.0046977632 -12.493878 0 213800 -12.493878 -12.493878 -0.00020001819 -0.00033884551 0.00014371902 -0.00040492809 -12.493878 0 213900 -12.493878 -12.493878 -3.0661228e-05 -5.2390284e-05 1.8284457e-05 -5.7877858e-05 -12.493878 0 214000 -12.493878 -12.493878 -9.8001986e-07 4.8235863e-07 1.7747033e-07 -3.5998886e-06 -12.493878 0 214038 -12.493878 -12.493878 1.2422759e-09 1.7468323e-07 -8.3412122e-08 -8.7544277e-08 -12.493878 0 Loop time of 2.279 on 1 procs for 1057 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4927384162 -12.4938784753 -12.4938784753 Force two-norm initial, final = 0.134308 4.87547e-09 Force max component initial, final = 0.131481 1.281e-09 Final line search alpha, max atom move = 0.5 6.405e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1423 | 2.1423 | 2.1423 | 0.0 | 94.00 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 1.15 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 1.23 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.06 Other | | 0.08093 | | | 3.55 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 214038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214038 -12.502267 -12.502267 -12.579042 -2.8369003 2.0414118 -36.941637 -12.502267 0 214100 -12.503228 -12.503228 0.070684862 -1.284689 1.6463338 -0.14959023 -12.503228 0 214200 -12.503245 -12.503245 -0.00090049152 0.0069901148 -0.0030807158 -0.0066108736 -12.503245 0 214300 -12.503245 -12.503245 0.0086980421 0.012964729 0.016938122 -0.0038087245 -12.503245 0 214400 -12.503245 -12.503245 -0.012700623 -0.024287333 -0.00108057 -0.012733965 -12.503245 0 214500 -12.503245 -12.503245 0.0016355706 0.002542709 0.00070752381 0.0016564789 -12.503245 0 214600 -12.503245 -12.503245 0.0079215572 0.014514178 0.0013078942 0.0079425993 -12.503245 0 214700 -12.503245 -12.503245 0.0010748033 0.0027672963 0.0022881898 -0.0018310762 -12.503245 0 214800 -12.503245 -12.503245 0.0001414802 -0.00018587928 0.00042578329 0.00018453661 -12.503245 0 214815 -12.503245 -12.503245 0.00048282582 0.00018563147 0.00087069696 0.00039214903 -12.503245 0 Loop time of 1.93315 on 1 procs for 777 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5022672511 -12.5032448311 -12.5032448311 Force two-norm initial, final = 0.12408 3.9312e-06 Force max component initial, final = 0.121043 2.85148e-06 Final line search alpha, max atom move = 1 2.85148e-06 Iterations, force evaluations = 777 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8259 | 1.8259 | 1.8259 | 0.0 | 94.45 Neigh | 0.0093126 | 0.0093126 | 0.0093126 | 0.0 | 0.48 Comm | 0.034786 | 0.034786 | 0.034786 | 0.0 | 1.80 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.05 Other | | 0.06194 | | | 3.20 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 214815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214815 -12.510272 -12.510272 -10.725252 -5.4426034 3.4020876 -30.135239 -12.510272 0 214900 -12.510926 -12.510926 0.8611092 0.81780362 -0.11886328 1.8843873 -12.510926 0 215000 -12.510929 -12.510929 0.096179954 0.027982595 0.3039213 -0.043364026 -12.510929 0 215100 -12.510929 -12.510929 0.00059993249 -0.0030958164 0.00083203914 0.0040635747 -12.510929 0 215200 -12.510929 -12.510929 -0.0006425155 -8.4411611e-05 0.0015323538 -0.0033754887 -12.510929 0 215300 -12.510929 -12.510929 4.7521367e-05 -7.6503018e-05 7.3821073e-05 0.00014524604 -12.510929 0 215400 -12.510929 -12.510929 -4.5744448e-06 3.1252986e-06 -2.2801548e-06 -1.4568478e-05 -12.510929 0 215500 -12.510929 -12.510929 9.5176387e-07 1.3873933e-06 -1.3602546e-06 2.8281529e-06 -12.510929 0 215511 -12.510929 -12.510929 1.1502427e-05 1.0780384e-05 1.1175362e-05 1.2551535e-05 -12.510929 0 Loop time of 2.48536 on 1 procs for 696 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 = -12.5102719067 -12.5109287664 -12.5109287664 Force two-norm initial, final = 0.102969 6.58578e-08 Force max component initial, final = 0.0986916 4.11103e-08 Final line search alpha, max atom move = 1 4.11103e-08 Iterations, force evaluations = 696 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3616 | 2.3616 | 2.3616 | 0.0 | 95.02 Neigh | 0.019757 | 0.019757 | 0.019757 | 0.0 | 0.79 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 1.59 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.06341 | | | 2.55 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 215511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215511 -12.515529 -12.515529 -6.9968695 -7.1368371 5.3109824 -19.164754 -12.515529 0 215600 -12.515782 -12.515782 -0.29646831 0.8804729 -0.97544882 -0.79442902 -12.515782 0 215700 -12.515786 -12.515786 -0.061996446 -0.030154207 -0.14708283 -0.0087523066 -12.515786 0 215800 -12.515786 -12.515786 -0.0056947576 -0.045951264 0.024385845 0.0044811468 -12.515786 0 215900 -12.515786 -12.515786 0.00016362328 0.00049417674 0.00036807108 -0.00037137797 -12.515786 0 215987 -12.515786 -12.515786 -2.9727498e-06 1.4971626e-05 3.6808758e-05 -6.0698633e-05 -12.515786 0 Loop time of 1.56519 on 1 procs for 476 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 = -12.5155289581 -12.5157862831 -12.5157862831 Force two-norm initial, final = 0.0704156 4.07514e-07 Force max component initial, final = 0.0627365 1.98712e-07 Final line search alpha, max atom move = 1 1.98712e-07 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 94.75 Neigh | 0.009553 | 0.009553 | 0.009553 | 0.0 | 0.61 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 0.87 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.04 Other | | 0.05825 | | | 3.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 215987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215987 -12.517145 -12.517145 -2.1208071 -8.1988851 7.2135932 -5.3771295 -12.517145 0 216000 -12.517165 -12.517165 -0.075149635 -0.42209648 0.12290326 0.073744319 -12.517165 0 216100 -12.517169 -12.517169 -0.025832696 0.0047331239 -0.0074788028 -0.074752408 -12.517169 0 216200 -12.517169 -12.517169 -0.012755692 -0.017665132 -0.017375243 -0.0032267022 -12.517169 0 216300 -12.517169 -12.517169 0.0068832549 0.0069063562 0.005840462 0.0079029463 -12.517169 0 216400 -12.517169 -12.517169 -0.00085294142 -0.00025451259 -0.00048318715 -0.0018211245 -12.517169 0 216500 -12.517169 -12.517169 -0.00043272033 0.00058226124 -0.0008321059 -0.0010483163 -12.517169 0 216547 -12.517169 -12.517169 0.00042620769 0.001928503 -0.00082635478 0.00017647489 -12.517169 0 Loop time of 1.26549 on 1 procs for 560 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 = -12.517145354 -12.517169118 -12.517169118 Force two-norm initial, final = 0.0400116 7.16822e-06 Force max component initial, final = 0.0268328 6.31215e-06 Final line search alpha, max atom move = 1 6.31215e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 93.94 Neigh | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 0.17 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 1.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.05962 | | | 4.71 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 216547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216547 -12.515344 -12.515344 2.6537383 -8.4338074 8.5784603 7.816562 -12.515344 0 216600 -12.515387 -12.515387 -0.57883846 0.3101544 -1.2672684 -0.77940133 -12.515387 0 216700 -12.515388 -12.515388 -0.095993705 -0.071943946 -0.14373599 -0.072301174 -12.515388 0 216800 -12.515389 -12.515389 -0.052992859 -0.022654839 -0.082710381 -0.053613356 -12.515389 0 216900 -12.515389 -12.515389 0.0071893828 -0.17720076 -0.071638978 0.27040789 -12.515389 0 217000 -12.515389 -12.515389 -0.000203319 -3.3322907e-05 -0.0003704302 -0.00020620389 -12.515389 0 217100 -12.515389 -12.515389 1.9153523e-05 1.5517009e-05 5.1617684e-05 -9.674123e-06 -12.515389 0 217200 -12.515389 -12.515389 -7.481422e-08 -9.6368099e-07 1.0572537e-07 6.3351296e-07 -12.515389 0 217253 -12.515389 -12.515389 2.5937675e-10 -4.8599936e-10 2.914806e-10 9.7264902e-10 -12.515389 0 Loop time of 1.69142 on 1 procs for 706 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5153437461 -12.515388876 -12.515388876 Force two-norm initial, final = 0.0472641 3.40078e-10 Force max component initial, final = 0.0280731 8.63846e-11 Final line search alpha, max atom move = 0.5 4.31923e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6098 | 1.6098 | 1.6098 | 0.0 | 95.18 Neigh | 0.0035229 | 0.0035229 | 0.0035229 | 0.0 | 0.21 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 1.13 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.05 Other | | 0.05781 | | | 3.42 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 217253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217253 -12.510862 -12.510862 6.8458969 1.3853196 0.38445487 18.767916 -12.510862 0 217300 -12.511071 -12.511071 1.3088964 1.0533813 -1.0831082 3.9564162 -12.511071 0 217400 -12.511078 -12.511078 -0.023175166 -0.032137147 -0.019083696 -0.018304656 -12.511078 0 217500 -12.511078 -12.511078 -0.0090998989 -0.031561489 0.013236114 -0.0089743217 -12.511078 0 217600 -12.511078 -12.511078 -0.0013291511 -0.0049142864 0.00028995245 0.00063688075 -12.511078 0 217700 -12.511078 -12.511078 0.00048137079 0.00056470217 0.00049759735 0.00038181285 -12.511078 0 217800 -12.511078 -12.511078 0.00082203629 0.0016954033 0.00017188817 0.00059881739 -12.511078 0 217900 -12.511078 -12.511078 0.00046230086 -8.1000818e-05 0.0010011557 0.00046674771 -12.511078 0 217987 -12.511078 -12.511078 0.00018450055 -0.00020105504 0.00062639041 0.00012816629 -12.511078 0 Loop time of 1.69013 on 1 procs for 734 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 = -12.5108617492 -12.5110783313 -12.5110783313 Force two-norm initial, final = 0.0629658 2.20469e-06 Force max component initial, final = 0.0614234 2.05057e-06 Final line search alpha, max atom move = 1 2.05057e-06 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 94.47 Neigh | 0.010089 | 0.010089 | 0.010089 | 0.0 | 0.60 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 1.17 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.06241 | | | 3.69 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 217987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217987 -12.506227 -12.506227 7.5985929 -6.2307509 8.1472459 20.879284 -12.506227 0 218000 -12.506441 -12.506441 -0.42881817 0.89811049 -0.43044135 -1.7541237 -12.506441 0 218100 -12.506508 -12.506508 -0.20239038 -0.088464224 -0.34796552 -0.17074139 -12.506508 0 218200 -12.506508 -12.506508 -0.024028871 -0.022238574 0.0054223376 -0.055270375 -12.506508 0 218300 -12.506508 -12.506508 0.0033166757 0.0036964682 0.0031622602 0.0030912988 -12.506508 0 218400 -12.506508 -12.506508 0.0013570244 0.00095043258 0.0018523208 0.0012683199 -12.506508 0 218500 -12.506508 -12.506508 -7.7374658e-05 -0.0027475057 -0.00035021416 0.0028655959 -12.506508 0 218600 -12.506508 -12.506508 -3.0145528e-05 -3.2179247e-05 -2.6202852e-05 -3.2054485e-05 -12.506508 0 218700 -12.506508 -12.506508 -1.4206211e-05 -2.1627633e-05 1.2175727e-06 -2.2208573e-05 -12.506508 0 218703 -12.506508 -12.506508 -3.5972547e-08 9.3261353e-09 -1.7756093e-07 6.0317158e-08 -12.506508 0 Loop time of 2.43628 on 1 procs for 716 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5062271125 -12.5065084333 -12.5065084333 Force two-norm initial, final = 0.0775004 1.6239e-08 Force max component initial, final = 0.0683483 3.58525e-09 Final line search alpha, max atom move = 0.5 1.79263e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2952 | 2.2952 | 2.2952 | 0.0 | 94.21 Neigh | 0.013091 | 0.013091 | 0.013091 | 0.0 | 0.54 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 0.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Other | | 0.1067 | | | 4.38 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 218703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218703 -12.500871 -12.500871 8.5391729 -6.3275471 7.6324668 24.312599 -12.500871 0 218800 -12.501221 -12.501221 0.099645951 0.098887515 0.044955598 0.15509474 -12.501221 0 218900 -12.501222 -12.501222 -0.022009372 0.013661325 -0.028246945 -0.051442494 -12.501222 0 219000 -12.501222 -12.501222 -0.043790816 -0.059436515 -0.057242786 -0.014693146 -12.501222 0 219100 -12.501222 -12.501222 0.00082508348 0.0025058766 0.0061281013 -0.0061587274 -12.501222 0 219182 -12.501222 -12.501222 1.6759446e-05 0.00013733114 0.00019447367 -0.00028152648 -12.501222 0 Loop time of 1.37632 on 1 procs for 479 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 = -12.5008712786 -12.5012220299 -12.5012220299 Force two-norm initial, final = 0.0875692 1.53101e-06 Force max component initial, final = 0.0796094 9.21778e-07 Final line search alpha, max atom move = 1 9.21778e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 93.85 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 1.76 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 1.06 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.04502 | | | 3.27 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 219182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219182 -12.495636 -12.495636 8.5337186 -5.3688455 6.7052555 24.264746 -12.495636 0 219200 -12.49593 -12.49593 -1.1910696 0.92780288 -0.96170359 -3.539308 -12.49593 0 219300 -12.495979 -12.495979 -0.014214251 0.14130497 0.039726314 -0.22367403 -12.495979 0 219400 -12.495979 -12.495979 -0.069342818 -0.030735361 -0.11300544 -0.064287653 -12.495979 0 219500 -12.495979 -12.495979 -0.0073186245 -0.0082168312 -0.0032296673 -0.010509375 -12.495979 0 219600 -12.495979 -12.495979 3.609397e-05 0.0017410555 0.0019872241 -0.0036199977 -12.495979 0 219700 -12.495979 -12.495979 0.00039546561 0.0001507009 0.00039592417 0.00063977175 -12.495979 0 219800 -12.495979 -12.495979 -2.8630319e-05 -4.5795994e-05 -3.8058998e-05 -2.0359656e-06 -12.495979 0 219857 -12.495979 -12.495979 8.1465194e-07 1.7410224e-07 1.8461391e-07 2.0852397e-06 -12.495979 0 Loop time of 2.36684 on 1 procs for 675 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4956357834 -12.495979087 -12.495979087 Force two-norm initial, final = 0.0858994 1.05831e-08 Force max component initial, final = 0.0794752 6.82953e-09 Final line search alpha, max atom move = 1 6.82953e-09 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.184 | 2.184 | 2.184 | 0.0 | 92.28 Neigh | 0.0065665 | 0.0065665 | 0.0065665 | 0.0 | 0.28 Comm | 0.033752 | 0.033752 | 0.033752 | 0.0 | 1.43 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.04 Other | | 0.1414 | | | 5.97 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 219857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219857 -12.491004 -12.491004 7.6517084 -4.3539135 5.551073 21.757966 -12.491004 0 219900 -12.491267 -12.491267 -0.11236338 -0.89712077 1.4210731 -0.86104251 -12.491267 0 220000 -12.491278 -12.491278 -0.0036410847 -0.0011291811 -0.0071706775 -0.0026233956 -12.491278 0 220100 -12.491278 -12.491278 -0.0060849497 0.0060082956 0.0010638398 -0.025326985 -12.491278 0 220200 -12.491278 -12.491278 -0.00046586397 -0.00039446661 -0.00095806387 -4.5061416e-05 -12.491278 0 220266 -12.491278 -12.491278 -0.00019154738 -0.00041658899 5.6806585e-05 -0.00021485973 -12.491278 0 Loop time of 1.41109 on 1 procs for 409 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.491004059 -12.4912783189 -12.4912783189 Force two-norm initial, final = 0.0763525 1.5595e-06 Force max component initial, final = 0.0712853 1.36534e-06 Final line search alpha, max atom move = 1 1.36534e-06 Iterations, force evaluations = 409 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3024 | 1.3024 | 1.3024 | 0.0 | 92.30 Neigh | 0.010611 | 0.010611 | 0.010611 | 0.0 | 0.75 Comm | 0.011657 | 0.011657 | 0.011657 | 0.0 | 0.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.04 Other | | 0.08578 | | | 6.08 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 220266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220266 -12.487244 -12.487244 5.9135838 -3.9408887 3.989272 17.692368 -12.487244 0 220300 -12.487409 -12.487409 -0.10245481 0.31938881 -0.017778186 -0.60897506 -12.487409 0 220400 -12.487426 -12.487426 -0.14044276 0.01804156 -0.7347654 0.29539557 -12.487426 0 220500 -12.487426 -12.487426 0.019928557 0.022460023 0.0088696793 0.028455969 -12.487426 0 220600 -12.487426 -12.487426 0.00018036671 0.00035211394 0.00011335772 7.5628466e-05 -12.487426 0 220700 -12.487426 -12.487426 -1.7361747e-06 -0.00011261577 -0.00015442811 0.00026183535 -12.487426 0 220800 -12.487426 -12.487426 -0.00020528953 -0.00020326328 -6.5403141e-06 -0.00040606499 -12.487426 0 220900 -12.487426 -12.487426 0.00020918223 0.00025174016 0.00011663565 0.00025917086 -12.487426 0 221000 -12.487426 -12.487426 -9.4844533e-07 3.6642301e-07 -2.9710515e-06 -2.4070744e-07 -12.487426 0 221100 -12.487426 -12.487426 5.7876139e-09 5.0849094e-07 -9.5514874e-08 -3.9561323e-07 -12.487426 0 221200 -12.487426 -12.487426 1.1458276e-08 -7.3889451e-09 2.8004424e-08 1.3759348e-08 -12.487426 0 221262 -12.487426 -12.487426 1.0459022e-10 2.8491001e-10 -1.7290387e-10 2.0176452e-10 -12.487426 0 Loop time of 4.10719 on 1 procs for 996 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 = -12.4872444962 -12.487426081 -12.487426081 Force two-norm initial, final = 0.0619557 1.99588e-12 Force max component initial, final = 0.0579806 9.33954e-13 Final line search alpha, max atom move = 1 9.33954e-13 Iterations, force evaluations = 996 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8747 | 3.8747 | 3.8747 | 0.0 | 94.34 Neigh | 0.033633 | 0.033633 | 0.033633 | 0.0 | 0.82 Comm | 0.0533 | 0.0533 | 0.0533 | 0.0 | 1.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.013659 | 0.013659 | 0.013659 | 0.0 | 0.33 Other | | 0.1316 | | | 3.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 221262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221262 -12.484444 -12.484444 4.6216232 -2.3768844 3.0853616 13.156392 -12.484444 0 221300 -12.484541 -12.484541 0.18842122 0.16109962 0.1379755 0.26618853 -12.484541 0 221400 -12.484544 -12.484544 -0.11092422 -0.1840646 -0.19425496 0.045546906 -12.484544 0 221500 -12.484545 -12.484545 -0.1417696 -0.13838302 -0.20091216 -0.086013625 -12.484545 0 221600 -12.484546 -12.484546 -0.085133557 -0.31533375 -0.031565417 0.091498499 -12.484546 0 221700 -12.484546 -12.484546 0.0013480228 0.0016109427 0.00088996629 0.0015431594 -12.484546 0 221800 -12.484546 -12.484546 -2.3100075e-05 -5.9260345e-05 -2.2756052e-05 1.2716171e-05 -12.484546 0 221837 -12.484546 -12.484546 -2.2724557e-05 -1.5394184e-05 -2.1792576e-05 -3.0986911e-05 -12.484546 0 Loop time of 1.78459 on 1 procs for 575 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 = -12.484444487 -12.4845461548 -12.4845461548 Force two-norm initial, final = 0.0458085 1.64182e-07 Force max component initial, final = 0.0431247 1.0157e-07 Final line search alpha, max atom move = 1 1.0157e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 94.07 Neigh | 0.016792 | 0.016792 | 0.016792 | 0.0 | 0.94 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 1.27 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.06535 | | | 3.66 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 221837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221837 -12.482704 -12.482704 2.5173539 -1.5721944 1.1042924 8.0199637 -12.482704 0 221900 -12.482741 -12.482741 0.043978826 0.035324761 -0.064293203 0.16090492 -12.482741 0 222000 -12.482742 -12.482742 0.0068797904 0.041901493 -0.049810755 0.028548633 -12.482742 0 222100 -12.482742 -12.482742 -0.0069350416 -0.0043669156 -0.0075952607 -0.0088429484 -12.482742 0 222188 -12.482742 -12.482742 0.00040722004 6.0981605e-05 0.00085923014 0.00030144839 -12.482742 0 Loop time of 0.831471 on 1 procs for 351 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 = -12.4827038106 -12.4827415562 -12.4827415562 Force two-norm initial, final = 0.0275434 3.0814e-06 Force max component initial, final = 0.026293 2.81721e-06 Final line search alpha, max atom move = 1 2.81721e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76913 | 0.76913 | 0.76913 | 0.0 | 92.50 Neigh | 0.0034738 | 0.0034738 | 0.0034738 | 0.0 | 0.42 Comm | 0.0093155 | 0.0093155 | 0.0093155 | 0.0 | 1.12 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.04897 | | | 5.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 222188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222188 -12.482041 -12.482041 1.0698804 -0.29767206 0.48058636 3.0267269 -12.482041 0 222200 -12.482046 -12.482046 -0.10963977 -0.14920852 -0.16592987 -0.013780914 -12.482046 0 222300 -12.482047 -12.482047 0.002635574 0.0018160869 0.0019893392 0.0041012961 -12.482047 0 222400 -12.482047 -12.482047 0.00075603083 -0.0016784523 -0.0016592572 0.005605802 -12.482047 0 222500 -12.482047 -12.482047 -2.8713797e-05 -5.323295e-05 -5.0987718e-05 1.8079275e-05 -12.482047 0 222543 -12.482047 -12.482047 -8.0956343e-09 3.1072835e-06 -3.144465e-06 1.2894588e-08 -12.482047 0 Loop time of 0.734889 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4820412331 -12.482046653 -12.482046653 Force two-norm initial, final = 0.0102863 5.87667e-08 Force max component initial, final = 0.0099239 1.14858e-08 Final line search alpha, max atom move = 0.5 5.74288e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69138 | 0.69138 | 0.69138 | 0.0 | 94.08 Neigh | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.20 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 1.41 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.08 Other | | 0.031 | | | 4.22 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 222543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222543 -12.482459 -12.482459 -0.69050992 0.38413185 -0.42646958 -2.029192 -12.482459 0 222600 -12.482461 -12.482461 0.099973956 0.051069106 0.11475237 0.13410039 -12.482461 0 222700 -12.482461 -12.482461 0.00018304339 0.0028016467 -0.0014400482 -0.00081246843 -12.482461 0 222800 -12.482461 -12.482461 -0.0029543703 -0.0045673021 -0.0049550486 0.0006592398 -12.482461 0 222900 -12.482461 -12.482461 0.00075580819 0.00091893541 0.0011543931 0.0001940961 -12.482461 0 222945 -12.482461 -12.482461 -8.8991627e-05 0.00044099357 -4.8098544e-05 -0.00065986991 -12.482461 0 Loop time of 1.11477 on 1 procs for 402 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 = -12.4824588028 -12.4824613336 -12.4824613336 Force two-norm initial, final = 0.00704347 2.66414e-06 Force max component initial, final = 0.0066535 2.16365e-06 Final line search alpha, max atom move = 1 2.16365e-06 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 96.17 Neigh | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.09 Comm | 0.0095282 | 0.0095282 | 0.0095282 | 0.0 | 0.85 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.04 Other | | 0.03169 | | | 2.84 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 222945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222945 -12.483904 -12.483904 -2.0258338 1.3981927 -0.7414305 -6.7342635 -12.483904 0 223000 -12.483931 -12.483931 -0.10076933 -0.067609322 0.0091416472 -0.24384032 -12.483931 0 223100 -12.483932 -12.483932 0.057476509 0.0019966317 0.032944759 0.13748814 -12.483932 0 223200 -12.483932 -12.483932 -0.025478324 -0.074059278 -0.02571812 0.023342426 -12.483932 0 223300 -12.483932 -12.483932 0.010451336 0.016903426 0.016464855 -0.0020142737 -12.483932 0 223400 -12.483932 -12.483932 -0.01162339 0.00014020759 0.0022843915 -0.03729477 -12.483932 0 223500 -12.483932 -12.483932 -0.00091158543 -0.0004866398 -0.0015039812 -0.00074413523 -12.483932 0 223600 -12.483932 -12.483932 -1.4377996e-05 -1.7861921e-06 -5.0731104e-05 9.3833072e-06 -12.483932 0 223700 -12.483932 -12.483932 -1.9727387e-06 -2.7980296e-06 -3.0953001e-06 -2.4886461e-08 -12.483932 0 223734 -12.483932 -12.483932 8.2104032e-07 -3.4866276e-07 -2.49028e-07 3.0608117e-06 -12.483932 0 Loop time of 1.83007 on 1 procs for 789 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 = -12.4839040369 -12.4839323934 -12.4839323934 Force two-norm initial, final = 0.0231146 1.02241e-08 Force max component initial, final = 0.0220803 1.0036e-08 Final line search alpha, max atom move = 1 1.0036e-08 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7456 | 1.7456 | 1.7456 | 0.0 | 95.39 Neigh | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.08 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 1.08 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.06198 | | | 3.39 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 223734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223734 -12.486393 -12.486393 -4.3074512 1.6438121 -3.0196105 -11.546555 -12.486393 0 223800 -12.486476 -12.486476 0.16954823 0.2259711 -0.10599436 0.38866796 -12.486476 0 223900 -12.486478 -12.486478 -0.018064513 -0.0092825243 -0.040381949 -0.0045290644 -12.486478 0 224000 -12.486478 -12.486478 -0.0056973698 -0.0032798431 -0.0062601317 -0.0075521346 -12.486478 0 224100 -12.486478 -12.486478 -0.00013520663 -0.00053201788 -0.00028632932 0.00041272732 -12.486478 0 224200 -12.486478 -12.486478 8.0269103e-05 -0.00041422874 -0.0009359048 0.0015909408 -12.486478 0 224300 -12.486478 -12.486478 -0.0016599528 -0.0019058287 -0.0027088423 -0.00036518746 -12.486478 0 224400 -12.486478 -12.486478 -0.00019321908 -8.940984e-05 -0.00012433621 -0.00036591118 -12.486478 0 224500 -12.486478 -12.486478 -4.2351441e-06 9.4690605e-05 8.4441098e-06 -0.00011584015 -12.486478 0 224600 -12.486478 -12.486478 -2.3503611e-05 -2.287748e-05 -3.2630089e-05 -1.5003266e-05 -12.486478 0 224614 -12.486478 -12.486478 -3.9155997e-07 -1.7658675e-06 -3.3133418e-06 3.9045294e-06 -12.486478 0 Loop time of 2.01551 on 1 procs for 880 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4863932823 -12.4864783063 -12.4864783063 Force two-norm initial, final = 0.0402327 5.6224e-08 Force max component initial, final = 0.0378558 1.28012e-08 Final line search alpha, max atom move = 1 1.28012e-08 Iterations, force evaluations = 880 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8694 | 1.8694 | 1.8694 | 0.0 | 92.75 Neigh | 0.0045612 | 0.0045612 | 0.0045612 | 0.0 | 0.23 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 1.15 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.06 Other | | 0.1169 | | | 5.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 12 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 : 224614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224614 -12.489852 -12.489852 -5.0704209 3.5148882 -3.3118754 -15.414275 -12.489852 0 224700 -12.490007 -12.490007 -0.0057009107 0.016889772 -0.0068091755 -0.027183328 -12.490007 0 224800 -12.490007 -12.490007 -0.032734747 -0.03900475 -0.044898738 -0.014300753 -12.490007 0 224900 -12.490007 -12.490007 0.0012281611 4.9168695e-05 0.0027918864 0.00084342832 -12.490007 0 225000 -12.490007 -12.490007 -0.0010462313 -0.0005387274 -0.00075533931 -0.0018446271 -12.490007 0 225100 -12.490007 -12.490007 5.1133385e-05 3.6521315e-05 3.0375441e-05 8.6503399e-05 -12.490007 0 225195 -12.490007 -12.490007 6.5876936e-07 1.0731512e-06 1.1750461e-06 -2.7188921e-07 -12.490007 0 Loop time of 1.78703 on 1 procs for 581 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4898524911 -12.4900073052 -12.4900073052 Force two-norm initial, final = 0.0539349 5.98776e-09 Force max component initial, final = 0.0505278 3.85112e-09 Final line search alpha, max atom move = 0.5 1.92556e-09 Iterations, force evaluations = 581 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6994 | 1.6994 | 1.6994 | 0.0 | 95.10 Neigh | 0.0096161 | 0.0096161 | 0.0096161 | 0.0 | 0.54 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 0.89 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.04 Other | | 0.06127 | | | 3.43 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 225195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225195 -12.494222 -12.494222 -5.9637491 4.5743665 -4.417406 -18.048208 -12.494222 0 225200 -12.494368 -12.494368 3.8561862 12.448028 5.9867264 -6.8661963 -12.494368 0 225300 -12.49444 -12.49444 -0.19580499 0.19245164 0.1756528 -0.95551942 -12.49444 0 225400 -12.494447 -12.494447 -0.1093192 -0.62031975 0.015923234 0.27643893 -12.494447 0 225500 -12.494448 -12.494448 0.08501934 0.21242084 -0.010514581 0.053151764 -12.494448 0 225600 -12.494449 -12.494449 0.18732717 0.22877834 0.26423435 0.068968808 -12.494449 0 225700 -12.494449 -12.494449 -0.010398927 -0.009726357 -0.023746225 0.0022758021 -12.494449 0 225800 -12.494449 -12.494449 0.0026222555 0.0031785326 0.0066205414 -0.0019323073 -12.494449 0 225810 -12.494449 -12.494449 5.4883673e-06 2.6842028e-05 0.00061331877 -0.0006236957 -12.494449 0 Loop time of 1.55524 on 1 procs for 615 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 = -12.4942215026 -12.4944491531 -12.4944491531 Force two-norm initial, final = 0.0639546 3.02746e-06 Force max component initial, final = 0.05915 2.04415e-06 Final line search alpha, max atom move = 1 2.04415e-06 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 93.99 Neigh | 0.008426 | 0.008426 | 0.008426 | 0.0 | 0.54 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 1.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.06604 | | | 4.25 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 225810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225810 -12.499214 -12.499214 -8.1145222 3.455156 -5.6273891 -22.171333 -12.499214 0 225900 -12.499529 -12.499529 0.75183229 0.70135455 0.72651919 0.82762313 -12.499529 0 226000 -12.499533 -12.499533 -0.24334425 -0.13837314 -0.14707798 -0.44458163 -12.499533 0 226100 -12.499534 -12.499534 0.026703192 -0.0011598761 0.0014550355 0.079814415 -12.499534 0 226200 -12.499534 -12.499534 -0.011128972 -0.010007296 -0.010401817 -0.012977804 -12.499534 0 226300 -12.499534 -12.499534 1.9753024e-05 3.4098076e-05 -6.2601497e-05 8.7762494e-05 -12.499534 0 226400 -12.499534 -12.499534 -1.8712217e-07 1.3370778e-07 1.7162051e-06 -2.4112794e-06 -12.499534 0 226500 -12.499534 -12.499534 -7.5803671e-07 -1.8451632e-06 -1.0102142e-06 5.8126727e-07 -12.499534 0 226600 -12.499534 -12.499534 7.3761773e-08 8.0034401e-08 5.4227241e-08 8.7023676e-08 -12.499534 0 226700 -12.499534 -12.499534 9.3661797e-09 1.6174423e-08 5.5211352e-09 6.4029812e-09 -12.499534 0 226800 -12.499534 -12.499534 3.8818754e-09 -9.9650215e-09 1.7492424e-08 4.1182234e-09 -12.499534 0 226900 -12.499534 -12.499534 3.7764581e-09 1.1121912e-08 -9.3649992e-09 9.5724618e-09 -12.499534 0 227000 -12.499534 -12.499534 9.3167058e-10 1.6108353e-09 4.2399475e-10 7.6018165e-10 -12.499534 0 227068 -12.499534 -12.499534 2.3341459e-10 6.4665999e-10 -1.2896695e-10 1.8255073e-10 -12.499534 0 Loop time of 4.18065 on 1 procs for 1258 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 = -12.4992142113 -12.4995338919 -12.4995338919 Force two-norm initial, final = 0.0771648 2.33656e-12 Force max component initial, final = 0.0726458 2.11798e-12 Final line search alpha, max atom move = 1 2.11798e-12 Iterations, force evaluations = 1258 2511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9278 | 3.9278 | 3.9278 | 0.0 | 93.95 Neigh | 0.014884 | 0.014884 | 0.014884 | 0.0 | 0.36 Comm | 0.057948 | 0.057948 | 0.057948 | 0.0 | 1.39 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.04 Other | | 0.1781 | | | 4.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227068 -12.504495 -12.504495 -7.6277182 5.3768375 -6.4816424 -21.77835 -12.504495 0 227100 -12.504796 -12.504796 -0.14945474 -0.59830178 0.51519199 -0.36525442 -12.504796 0 227200 -12.504822 -12.504822 -0.065504168 -0.037218328 -0.029751872 -0.1295423 -12.504822 0 227300 -12.504822 -12.504822 0.0067223524 0.0013517774 0.051872319 -0.033057039 -12.504822 0 227400 -12.504822 -12.504822 0.0091735367 -0.0030142312 0.0099250565 0.020609785 -12.504822 0 227500 -12.504822 -12.504822 -0.0011870142 -0.0021227688 -0.004453514 0.0030152401 -12.504822 0 227600 -12.504822 -12.504822 0.0028716592 0.0035355558 0.0028018476 0.0022775742 -12.504822 0 227700 -12.504822 -12.504822 -0.00028935636 -0.00017224258 1.2623804e-06 -0.00069708887 -12.504822 0 227774 -12.504822 -12.504822 -2.0175828e-06 -3.6942188e-06 -2.4279802e-06 6.9450569e-08 -12.504822 0 Loop time of 1.89467 on 1 procs for 706 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.504495467 -12.5048220005 -12.5048220005 Force two-norm initial, final = 0.0778955 5.9204e-07 Force max component initial, final = 0.0713362 1.79444e-07 Final line search alpha, max atom move = 0.5 8.9722e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7975 | 1.7975 | 1.7975 | 0.0 | 94.87 Neigh | 0.010632 | 0.010632 | 0.010632 | 0.0 | 0.56 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 1.02 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.06609 | | | 3.49 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 227774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227774 -12.509271 -12.509271 -7.1057507 5.2851844 -7.0807902 -19.521646 -12.509271 0 227800 -12.509508 -12.509508 1.890677 2.8735868 1.2688263 1.5296179 -12.509508 0 227900 -12.509537 -12.509537 0.0060131088 -0.013892851 -0.008440533 0.04037271 -12.509537 0 228000 -12.509538 -12.509538 -0.008919134 -0.030345494 -0.0056154729 0.0092035654 -12.509538 0 228100 -12.509538 -12.509538 -0.0096684321 -0.014250733 0.0025082725 -0.017262836 -12.509538 0 228200 -12.509538 -12.509538 0.013910124 -0.0052266643 0.019305145 0.02765189 -12.509538 0 228300 -12.509538 -12.509538 0.0035807083 0.0084840722 -0.00065388876 0.0029119413 -12.509538 0 228400 -12.509538 -12.509538 -0.0018228273 -0.0042944821 0.0070728838 -0.0082468837 -12.509538 0 228500 -12.509538 -12.509538 -0.00044639062 -0.00056230532 -0.00029608349 -0.00048078305 -12.509538 0 228600 -12.509538 -12.509538 -0.0001513637 -0.00021026484 -0.0001277568 -0.00011606947 -12.509538 0 228700 -12.509538 -12.509538 -2.9812927e-05 -4.545193e-05 -1.9617019e-05 -2.4369832e-05 -12.509538 0 228734 -12.509538 -12.509538 -4.6328244e-05 -2.195206e-06 -0.00010801838 -2.8771148e-05 -12.509538 0 Loop time of 3.15986 on 1 procs for 960 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 = -12.509271159 -12.5095376046 -12.5095376046 Force two-norm initial, final = 0.0714294 3.83197e-07 Force max component initial, final = 0.063926 3.53668e-07 Final line search alpha, max atom move = 1 3.53668e-07 Iterations, force evaluations = 960 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.967 | 2.967 | 2.967 | 0.0 | 93.90 Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 0.34 Comm | 0.047589 | 0.047589 | 0.047589 | 0.0 | 1.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.05 Other | | 0.133 | | | 4.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 228734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228734 -12.512606 -12.512606 -3.8604294 7.1303024 -6.4399633 -12.271627 -12.512606 0 228800 -12.512719 -12.512719 -0.38306348 0.21649471 0.10840785 -1.474093 -12.512719 0 228900 -12.512721 -12.512721 -0.0064142575 -0.066638944 0.0485161 -0.0011199282 -12.512721 0 229000 -12.512721 -12.512721 0.0049108602 -0.0046244232 0.046914635 -0.027557631 -12.512721 0 229100 -12.512721 -12.512721 0.069909011 0.094808659 0.10476065 0.010157719 -12.512721 0 229200 -12.512721 -12.512721 -0.0013808059 0.026399792 0.00014489994 -0.03068711 -12.512721 0 229300 -12.512721 -12.512721 -0.003281568 -0.0027119811 -0.0026019975 -0.0045307254 -12.512721 0 229400 -12.512721 -12.512721 -0.00097462045 -0.0026358943 -0.001547018 0.001259051 -12.512721 0 229500 -12.512721 -12.512721 -0.00031850889 -0.00029626652 -0.0002432184 -0.00041604173 -12.512721 0 229545 -12.512721 -12.512721 0.0010064581 0.0018820119 0.00013241877 0.0010049435 -12.512721 0 Loop time of 2.77829 on 1 procs for 811 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 = -12.5126064571 -12.512721132 -12.512721132 Force two-norm initial, final = 0.0517968 7.02884e-06 Force max component initial, final = 0.0401737 6.15903e-06 Final line search alpha, max atom move = 1 6.15903e-06 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6208 | 2.6208 | 2.6208 | 0.0 | 94.33 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.75 Comm | 0.022178 | 0.022178 | 0.022178 | 0.0 | 0.80 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.04 Other | | 0.1133 | | | 4.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 229545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229545 -12.5132 -12.5132 -0.60075093 7.2661177 -6.8341731 -2.2341974 -12.5132 0 229600 -12.513207 -12.513207 0.00780285 -0.0048479711 0.0097982765 0.018458245 -12.513207 0 229700 -12.513207 -12.513207 0.0028572973 -4.3831448e-05 0.0053169559 0.0032987673 -12.513207 0 229800 -12.513207 -12.513207 0.001026506 0.00045531111 0.0012440105 0.0013801963 -12.513207 0 229900 -12.513207 -12.513207 -1.798733e-07 4.0350776e-05 1.5484346e-05 -5.6374742e-05 -12.513207 0 Loop time of 1.39396 on 1 procs for 355 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5131998015 -12.5132072998 -12.5132072998 Force two-norm initial, final = 0.0334957 3.69667e-07 Force max component initial, final = 0.0237839 1.84532e-07 Final line search alpha, max atom move = 0.5 9.22661e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 88.54 Neigh | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.07 Comm | 0.041823 | 0.041823 | 0.041823 | 0.0 | 3.00 Output | 0.015321 | 0.015321 | 0.015321 | 0.0 | 1.10 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.04 Other | | 0.1012 | | | 7.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 229900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229900 -12.510203 -12.510203 4.6078789 7.0743767 -5.6579155 12.407176 -12.510203 0 230000 -12.510299 -12.510299 0.22903104 0.058758654 0.27211497 0.35621948 -12.510299 0 230100 -12.5103 -12.5103 0.15101464 0.19243891 0.00078856456 0.25981644 -12.5103 0 230200 -12.510301 -12.510301 -0.022032125 0.044995113 0.064836395 -0.17592788 -12.510301 0 230300 -12.510302 -12.510302 -0.019637309 -0.01872595 0.079110131 -0.11929611 -12.510302 0 230365 -12.510302 -12.510302 -0.00028769591 -0.00032050846 0.00049344838 -0.0010360276 -12.510302 0 Loop time of 1.29109 on 1 procs for 465 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 = -12.5102028865 -12.5103022557 -12.5103022557 Force two-norm initial, final = 0.0510126 4.11511e-06 Force max component initial, final = 0.040611 3.391e-06 Final line search alpha, max atom move = 1 3.391e-06 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 94.86 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.21 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 0.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.05048 | | | 3.91 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 230365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230365 -12.50383 -12.50383 9.8681247 6.2831702 -4.2827918 27.603996 -12.50383 0 230400 -12.504248 -12.504248 2.6309676 1.5150791 4.0813595 2.2964643 -12.504248 0 230500 -12.504286 -12.504286 0.010704955 0.020531399 0.0091484309 0.0024350363 -12.504286 0 230600 -12.504286 -12.504286 0.00033964704 0.0030733995 0.013422308 -0.015476766 -12.504286 0 230700 -12.504286 -12.504286 -0.0019634189 -0.0022050233 -0.00040190755 -0.0032833257 -12.504286 0 230796 -12.504286 -12.504286 6.6894952e-06 5.9957439e-07 1.1239371e-05 8.2295406e-06 -12.504286 0 Loop time of 1.2609 on 1 procs for 431 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5038302932 -12.5042859383 -12.5042859383 Force two-norm initial, final = 0.0956554 6.39081e-08 Force max component initial, final = 0.0903666 3.68089e-08 Final line search alpha, max atom move = 1 3.68089e-08 Iterations, force evaluations = 431 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 93.92 Neigh | 0.008637 | 0.008637 | 0.008637 | 0.0 | 0.68 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 1.33 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.05 Other | | 0.05052 | | | 4.01 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 230796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230796 -12.495197 -12.495197 13.548856 3.5528995 -2.5230583 39.616726 -12.495197 0 230800 -12.495315 -12.495315 -18.570427 -32.377939 -33.648652 10.315311 -12.495315 0 230900 -12.49608 -12.49608 0.045152369 0.35845069 -0.33998263 0.11698905 -12.49608 0 231000 -12.496082 -12.496082 -0.10451473 -0.082948713 -0.13015872 -0.10043676 -12.496082 0 231100 -12.496082 -12.496082 0.010178801 0.006845348 0.0020718088 0.021619246 -12.496082 0 231161 -12.496082 -12.496082 -2.4592804e-06 -0.00015619556 0.00017981732 -3.0999598e-05 -12.496082 0 Loop time of 1.419 on 1 procs for 365 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4951967739 -12.4960821162 -12.4960821162 Force two-norm initial, final = 0.133303 8.8598e-07 Force max component initial, final = 0.129733 5.89119e-07 Final line search alpha, max atom move = 0.5 2.94559e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 96.11 Neigh | 0.012827 | 0.012827 | 0.012827 | 0.0 | 0.90 Comm | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.03 Other | | 0.03103 | | | 2.19 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 231161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231161 -12.485669 -12.485669 16.012796 2.3941268 -1.0923722 46.736635 -12.485669 0 231200 -12.48677 -12.48677 -0.65990023 -3.8602823 2.9944514 -1.1138698 -12.48677 0 231300 -12.486841 -12.486841 0.70589151 1.1120575 0.43652521 0.56909184 -12.486841 0 231400 -12.486843 -12.486843 0.11681394 0.12422914 0.12809324 0.098119443 -12.486843 0 231500 -12.486844 -12.486844 0.13131263 0.19660706 0.19395538 0.0033754488 -12.486844 0 231600 -12.486846 -12.486846 0.014121926 -0.034732844 0.090641384 -0.013542763 -12.486846 0 231700 -12.486846 -12.486846 0.030901707 0.040279807 0.035670905 0.01675441 -12.486846 0 231800 -12.486846 -12.486846 0.00062737592 0.0052021619 -0.014641594 0.01132156 -12.486846 0 231900 -12.486846 -12.486846 0.0030145276 0.0034174078 0.0034830218 0.0021431532 -12.486846 0 232000 -12.486846 -12.486846 8.2238887e-05 0.002062098 -0.0011580336 -0.00065734775 -12.486846 0 232055 -12.486846 -12.486846 -0.0001032273 0.00059323773 -0.00044435592 -0.00045856372 -12.486846 0 Loop time of 3.24327 on 1 procs for 894 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 = -12.485668632 -12.4868457743 -12.4868457743 Force two-norm initial, final = 0.156569 3.0924e-06 Force max component initial, final = 0.153116 1.94479e-06 Final line search alpha, max atom move = 1 1.94479e-06 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9835 | 2.9835 | 2.9835 | 0.0 | 91.99 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 0.42 Comm | 0.087252 | 0.087252 | 0.087252 | 0.0 | 2.69 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.04 Other | | 0.1575 | | | 4.86 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 232055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232055 -12.476336 -12.476336 17.036545 1.7737567 0.39177494 48.944103 -12.476336 0 232100 -12.477519 -12.477519 -0.58918406 -1.5330718 -0.70438631 0.46990598 -12.477519 0 232200 -12.477588 -12.477588 0.19181483 -0.19694348 0.41262563 0.35976235 -12.477588 0 232300 -12.47759 -12.47759 0.042475574 -0.11031602 0.11959873 0.11814401 -12.47759 0 232400 -12.47759 -12.47759 -0.00095452398 0.036169904 0.079316975 -0.11835045 -12.47759 0 232500 -12.47759 -12.47759 0.012343382 0.022396041 -0.026279864 0.040913971 -12.47759 0 232600 -12.47759 -12.47759 0.0050354625 0.037544513 0.011242821 -0.033680947 -12.47759 0 232700 -12.47759 -12.47759 -0.018300148 -0.032055861 -0.022418154 -0.00042642822 -12.47759 0 232800 -12.47759 -12.47759 0.0021401875 -0.0003717844 0.0011451736 0.0056471734 -12.47759 0 232900 -12.47759 -12.47759 0.0011275039 -0.001180613 -0.0012416517 0.0058047764 -12.47759 0 233000 -12.47759 -12.47759 0.00011500063 0.00037806705 -0.00027723819 0.00024417302 -12.47759 0 233100 -12.47759 -12.47759 0.00041889735 0.0014971399 -0.00044914678 0.00020869897 -12.47759 0 233127 -12.47759 -12.47759 -9.0107891e-07 -1.1067292e-05 2.147428e-05 -1.3110225e-05 -12.47759 0 Loop time of 2.40731 on 1 procs for 1072 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4763361734 -12.4775901889 -12.4775901889 Force two-norm initial, final = 0.163804 2.3375e-07 Force max component initial, final = 0.160434 7.04276e-08 Final line search alpha, max atom move = 0.5 3.52138e-08 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.27 | 2.27 | 2.27 | 0.0 | 94.30 Neigh | 0.015455 | 0.015455 | 0.015455 | 0.0 | 0.64 Comm | 0.030489 | 0.030489 | 0.030489 | 0.0 | 1.27 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.06 Other | | 0.08957 | | | 3.72 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 37 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 : 233127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233127 -12.467765 -12.467765 15.837746 0.17603272 0.26060238 47.076604 -12.467765 0 233200 -12.468894 -12.468894 -0.16424828 -0.1869608 -0.16010035 -0.14568369 -12.468894 0 233300 -12.468911 -12.468911 -0.081182027 -0.070244241 -0.12155987 -0.051741968 -12.468911 0 233400 -12.468911 -12.468911 0.059653996 0.052891268 -0.018087128 0.14415785 -12.468911 0 233500 -12.468912 -12.468912 0.023300444 0.022897166 0.012652484 0.034351683 -12.468912 0 233600 -12.468912 -12.468912 -0.0067513062 -0.0085006496 -0.020206511 0.0084532423 -12.468912 0 233700 -12.468912 -12.468912 -0.0033935403 -0.0039635082 8.1513892e-05 -0.0062986265 -12.468912 0 233800 -12.468912 -12.468912 0.00077410013 0.0016197375 0.0011841749 -0.00048161207 -12.468912 0 233900 -12.468912 -12.468912 -1.7025101e-05 0.00010314398 -8.7426045e-05 -6.6793237e-05 -12.468912 0 234000 -12.468912 -12.468912 -4.096969e-06 -1.1939707e-05 -5.2708501e-06 4.91965e-06 -12.468912 0 234100 -12.468912 -12.468912 6.0295795e-07 3.3565351e-07 3.9497051e-07 1.0782498e-06 -12.468912 0 234190 -12.468912 -12.468912 6.1490447e-10 1.1398881e-09 -1.178485e-10 8.2267375e-10 -12.468912 0 Loop time of 3.07172 on 1 procs for 1063 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4677647614 -12.468911708 -12.468911708 Force two-norm initial, final = 0.157445 5.68345e-11 Force max component initial, final = 0.154402 1.58307e-11 Final line search alpha, max atom move = 0.5 7.91534e-12 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8479 | 2.8479 | 2.8479 | 0.0 | 92.71 Neigh | 0.01624 | 0.01624 | 0.01624 | 0.0 | 0.53 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 0.93 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.04 Other | | 0.1774 | | | 5.77 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 234190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234190 -12.460262 -12.460262 13.568225 -2.2350953 0.22819669 42.711574 -12.460262 0 234200 -12.460992 -12.460992 -12.853756 -18.695529 -21.740755 1.8750158 -12.460992 0 234300 -12.461196 -12.461196 -1.2018004 0.49210414 -3.8584178 -0.23908765 -12.461196 0 234400 -12.461202 -12.461202 0.12372854 0.14668266 0.29645536 -0.071952406 -12.461202 0 234500 -12.461202 -12.461202 0.062146421 0.030674762 0.061944344 0.093820158 -12.461202 0 234600 -12.461203 -12.461203 0.00082025034 -0.0068696579 0.0097910857 -0.00046067674 -12.461203 0 234700 -12.461203 -12.461203 0.0019019604 0.0021256599 0.001720384 0.0018598372 -12.461203 0 234800 -12.461203 -12.461203 -0.00045570794 -0.00022778477 6.9991854e-05 -0.0012093309 -12.461203 0 234900 -12.461203 -12.461203 -7.4433583e-05 -4.588645e-05 -8.1020401e-05 -9.6393898e-05 -12.461203 0 235000 -12.461203 -12.461203 -2.7750397e-05 -0.00015527425 0.00023524978 -0.00016322672 -12.461203 0 235100 -12.461203 -12.461203 -7.2409589e-06 -8.0220295e-06 -5.0624058e-06 -8.6384412e-06 -12.461203 0 235200 -12.461203 -12.461203 -3.6361928e-07 -3.8784841e-07 -3.5781102e-07 -3.4519841e-07 -12.461203 0 235247 -12.461203 -12.461203 -2.6424227e-11 -3.2008254e-10 -1.1720127e-10 3.5801113e-10 -12.461203 0 Loop time of 2.52656 on 1 procs for 1057 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4602624079 -12.4612025184 -12.4612025184 Force two-norm initial, final = 0.143038 5.36174e-11 Force max component initial, final = 0.140169 1.15783e-11 Final line search alpha, max atom move = 0.5 5.78917e-12 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3948 | 2.3948 | 2.3948 | 0.0 | 94.79 Neigh | 0.01432 | 0.01432 | 0.01432 | 0.0 | 0.57 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 1.12 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.05 Other | | 0.08751 | | | 3.46 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 235247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235247 -12.453773 -12.453773 12.120356 -1.9994266 0.51453311 37.845961 -12.453773 0 235300 -12.45446 -12.45446 -0.029169484 -0.81807256 1.1306404 -0.40007632 -12.45446 0 235400 -12.454509 -12.454509 0.35201799 0.067444914 0.6833703 0.30523874 -12.454509 0 235500 -12.454511 -12.454511 -0.0041972677 0.2118839 -0.29383669 0.069360986 -12.454511 0 235600 -12.454512 -12.454512 0.04023789 -0.025162127 0.040210492 0.10566531 -12.454512 0 235700 -12.454512 -12.454512 -0.011813542 -0.018124029 -0.0035788782 -0.013737718 -12.454512 0 235800 -12.454512 -12.454512 3.3208895e-05 -5.2396762e-05 0.00025400644 -0.000101983 -12.454512 0 235900 -12.454512 -12.454512 0.00025027776 0.00055893606 0.00023735312 -4.5455905e-05 -12.454512 0 235953 -12.454512 -12.454512 3.2374047e-08 -5.276277e-10 1.1027474e-07 -1.2624967e-08 -12.454512 0 Loop time of 2.33547 on 1 procs for 706 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4537727029 -12.4545117252 -12.4545117252 Force two-norm initial, final = 0.126756 1.32263e-08 Force max component initial, final = 0.124265 2.63738e-09 Final line search alpha, max atom move = 0.5 1.31869e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0287 | 2.0287 | 2.0287 | 0.0 | 86.86 Neigh | 0.012894 | 0.012894 | 0.012894 | 0.0 | 0.55 Comm | 0.044163 | 0.044163 | 0.044163 | 0.0 | 1.89 Output | 0.012999 | 0.012999 | 0.012999 | 0.0 | 0.56 Modify | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.65 Other | | 0.2216 | | | 9.49 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 235953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235953 -12.448323 -12.448323 9.5571369 -2.7210877 0.088857499 31.303641 -12.448323 0 236000 -12.448833 -12.448833 -1.3757782 0.64576853 -2.8006792 -1.9724239 -12.448833 0 236100 -12.448856 -12.448856 0.016577889 0.059545043 0.043587594 -0.053398969 -12.448856 0 236200 -12.448856 -12.448856 -0.0065049274 -0.0075734389 -0.0023803085 -0.009561035 -12.448856 0 236300 -12.448856 -12.448856 0.00023887947 0.00030631297 -0.0011242995 0.001534625 -12.448856 0 236368 -12.448856 -12.448856 3.1806797e-05 -1.874878e-05 -4.9870478e-05 0.00016403965 -12.448856 0 Loop time of 1.66953 on 1 procs for 415 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 = -12.4483226377 -12.4488557018 -12.4488557018 Force two-norm initial, final = 0.105167 1.32011e-06 Force max component initial, final = 0.102832 5.38866e-07 Final line search alpha, max atom move = 1 5.38866e-07 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 86.61 Neigh | 0.044521 | 0.044521 | 0.044521 | 0.0 | 2.67 Comm | 0.031856 | 0.031856 | 0.031856 | 0.0 | 1.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.11 Other | | 0.1452 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 236368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236368 -12.443885 -12.443885 7.6735046 -2.598846 0.018256591 25.601103 -12.443885 0 236400 -12.444206 -12.444206 0.92263804 0.039413375 1.0374701 1.6910307 -12.444206 0 236500 -12.44424 -12.44424 0.70408236 -0.25254908 0.87614306 1.4886531 -12.44424 0 236600 -12.444242 -12.444242 -0.073674927 -0.042601587 -0.15539531 -0.023027886 -12.444242 0 236700 -12.444243 -12.444243 -0.0055756251 0.022729769 -0.01659697 -0.022859674 -12.444243 0 236800 -12.444243 -12.444243 -0.0027194897 5.9489782e-05 -0.0034166603 -0.0048012985 -12.444243 0 236900 -12.444243 -12.444243 -0.00081745524 -0.0011795275 -0.0010810085 -0.00019182975 -12.444243 0 237000 -12.444243 -12.444243 -7.8768944e-06 -1.2929476e-05 -9.2242188e-06 -1.4769883e-06 -12.444243 0 237008 -12.444243 -12.444243 5.2171475e-06 -3.6179023e-06 1.6242038e-05 3.027307e-06 -12.444243 0 Loop time of 1.61899 on 1 procs for 640 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 = -12.4438854443 -12.4442426391 -12.4442426391 Force two-norm initial, final = 0.0861442 5.81657e-08 Force max component initial, final = 0.0841345 5.3393e-08 Final line search alpha, max atom move = 1 5.3393e-08 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5148 | 1.5148 | 1.5148 | 0.0 | 93.56 Neigh | 0.014178 | 0.014178 | 0.014178 | 0.0 | 0.88 Comm | 0.018154 | 0.018154 | 0.018154 | 0.0 | 1.12 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.07089 | | | 4.38 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 237008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237008 -12.440381 -12.440381 6.5677615 -1.7392166 0.35186371 21.090637 -12.440381 0 237100 -12.440615 -12.440615 0.60230912 0.96260089 0.89520081 -0.050874343 -12.440615 0 237200 -12.440617 -12.440617 -0.00059050743 -0.0063135835 -0.00046548973 0.005007551 -12.440617 0 237300 -12.440617 -12.440617 -0.0005790357 0.0084228009 -0.0012274076 -0.0089325004 -12.440617 0 237400 -12.440617 -12.440617 -4.4333827e-05 -0.0002848332 -0.000224035 0.00037586672 -12.440617 0 237500 -12.440617 -12.440617 7.7311343e-06 -1.8104132e-06 1.1243056e-06 2.3879511e-05 -12.440617 0 237580 -12.440617 -12.440617 -4.3600079e-10 4.6232016e-09 8.5578155e-10 -6.7869856e-09 -12.440617 0 Loop time of 1.43085 on 1 procs for 572 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4403809187 -12.440617277 -12.440617277 Force two-norm initial, final = 0.0707891 3.18902e-11 Force max component initial, final = 0.0693341 2.23118e-11 Final line search alpha, max atom move = 1 2.23118e-11 Iterations, force evaluations = 572 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3574 | 1.3574 | 1.3574 | 0.0 | 94.87 Neigh | 0.0060062 | 0.0060062 | 0.0060062 | 0.0 | 0.42 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 1.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.051 | | | 3.56 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 237580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237580 -12.437795 -12.437795 4.8477034 -1.3685423 0.26122646 15.650426 -12.437795 0 237600 -12.437912 -12.437912 1.5014953 1.8630803 0.63971884 2.0016866 -12.437912 0 237700 -12.437924 -12.437924 0.51521412 0.40234739 0.58176695 0.56152802 -12.437924 0 237800 -12.437926 -12.437926 0.086228427 0.34146898 0.09132375 -0.17410745 -12.437926 0 237900 -12.437927 -12.437927 -0.042288955 0.054693751 -0.084853831 -0.096706786 -12.437927 0 238000 -12.437927 -12.437927 -0.061961576 -0.038209071 0.0060956874 -0.15377134 -12.437927 0 238100 -12.437927 -12.437927 0.010580301 0.032350467 0.018588482 -0.019198047 -12.437927 0 238200 -12.437927 -12.437927 0.017492408 0.019047896 0.014618528 0.018810801 -12.437927 0 238300 -12.437927 -12.437927 -0.00027157832 -0.00052076349 -5.5508664e-05 -0.00023846281 -12.437927 0 238358 -12.437927 -12.437927 -0.00017429895 -0.00031178897 -3.0351273e-05 -0.0001807566 -12.437927 0 Loop time of 2.49023 on 1 procs for 778 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4377948837 -12.437926956 -12.437926956 Force two-norm initial, final = 0.0525536 1.20349e-06 Force max component initial, final = 0.0514644 1.02551e-06 Final line search alpha, max atom move = 1 1.02551e-06 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3534 | 2.3534 | 2.3534 | 0.0 | 94.51 Neigh | 0.0048585 | 0.0048585 | 0.0048585 | 0.0 | 0.20 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 0.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.04 Other | | 0.1113 | | | 4.47 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 238358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238358 -12.436074 -12.436074 3.2079223 -0.93762987 0.1668467 10.39455 -12.436074 0 238400 -12.436131 -12.436131 0.1695197 0.65562828 -0.98905031 0.84198113 -12.436131 0 238500 -12.436133 -12.436133 0.069842562 0.033702376 0.11650412 0.059321196 -12.436133 0 238600 -12.436133 -12.436133 0.073819226 0.055385503 0.0870292 0.079042974 -12.436133 0 238700 -12.436133 -12.436133 0.11408475 0.12372405 0.025117968 0.19341224 -12.436133 0 238800 -12.436133 -12.436133 0.014741411 -0.015551919 0.013510357 0.046265796 -12.436133 0 238900 -12.436133 -12.436133 -0.0068394613 -0.0082559178 -0.0045392972 -0.007723169 -12.436133 0 239000 -12.436133 -12.436133 0.0056101294 0.0058069673 0.0065830675 0.0044403534 -12.436133 0 239079 -12.436133 -12.436133 -3.4914532e-06 -0.00025535259 7.8539142e-05 0.00016633909 -12.436133 0 Loop time of 1.9898 on 1 procs for 721 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 = -12.4360741991 -12.4361334019 -12.4361334019 Force two-norm initial, final = 0.034914 1.43253e-06 Force max component initial, final = 0.0341885 8.40005e-07 Final line search alpha, max atom move = 1 8.40005e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8905 | 1.8905 | 1.8905 | 0.0 | 95.01 Neigh | 0.004185 | 0.004185 | 0.004185 | 0.0 | 0.21 Comm | 0.033105 | 0.033105 | 0.033105 | 0.0 | 1.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.06106 | | | 3.07 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239079 -12.435193 -12.435193 1.6386645 -0.47661868 0.072560586 5.3200517 -12.435193 0 239100 -12.435207 -12.435207 -0.0362549 -0.13445349 0.035789185 -0.010100397 -12.435207 0 239200 -12.435209 -12.435209 0.0075228418 -0.00038623961 -0.027419972 0.050374737 -12.435209 0 239300 -12.435209 -12.435209 0.035235346 0.032910802 0.059781564 0.013013673 -12.435209 0 239400 -12.435209 -12.435209 0.0019392844 0.015483205 0.0031771257 -0.012842477 -12.435209 0 239500 -12.435209 -12.435209 -0.00060969208 -0.0013968941 3.9197103e-05 -0.00047137928 -12.435209 0 239600 -12.435209 -12.435209 0.00014353239 0.00094586577 -0.00013148188 -0.00038378673 -12.435209 0 239700 -12.435209 -12.435209 7.5744037e-05 0.00012428044 -6.6314905e-05 0.00016926658 -12.435209 0 239800 -12.435209 -12.435209 -3.6131005e-05 -3.935888e-06 -7.0645794e-05 -3.3811334e-05 -12.435209 0 239804 -12.435209 -12.435209 -5.8757084e-05 -1.691091e-05 -0.00010694116 -5.2419182e-05 -12.435209 0 Loop time of 1.91731 on 1 procs for 725 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 = -12.4351930045 -12.4352087772 -12.4352087772 Force two-norm initial, final = 0.0178685 3.98416e-07 Force max component initial, final = 0.0175006 3.51813e-07 Final line search alpha, max atom move = 1 3.51813e-07 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8118 | 1.8118 | 1.8118 | 0.0 | 94.50 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 0.72 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 0.94 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.07272 | | | 3.79 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 239804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239804 -12.435138 -12.435138 0.12531578 -0.0099626958 -0.020388109 0.40629814 -12.435138 0 239900 -12.435138 -12.435138 0.00073836343 0.00075339409 -0.0032229765 0.0046846727 -12.435138 0 240000 -12.435138 -12.435138 0.0007691341 0.00088240724 0.00085431833 0.00057067672 -12.435138 0 240100 -12.435138 -12.435138 6.2673905e-05 0.00010378915 0.00018950385 -0.00010527129 -12.435138 0 240169 -12.435138 -12.435138 4.5539816e-07 1.2451269e-06 -4.49312e-07 5.7037955e-07 -12.435138 0 Loop time of 0.71571 on 1 procs for 365 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4351379125 -12.4351380069 -12.4351380069 Force two-norm initial, final = 0.00136158 3.41664e-08 Force max component initial, final = 0.00133664 7.59438e-09 Final line search alpha, max atom move = 0.5 3.79719e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67857 | 0.67857 | 0.67857 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087316 | 0.0087316 | 0.0087316 | 0.0 | 1.22 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.05 Other | | 0.02798 | | | 3.91 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 240169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240169 -12.435909 -12.435909 -1.3469235 0.44165531 -0.11065038 -4.3717755 -12.435909 0 240200 -12.435919 -12.435919 -0.092675153 -0.083997436 -0.089645897 -0.10438213 -12.435919 0 240300 -12.43592 -12.43592 0.029032595 -0.0090267444 0.02154709 0.074577439 -12.43592 0 240400 -12.43592 -12.43592 -0.0075961437 -0.011827842 -0.020541024 0.0095804347 -12.43592 0 240500 -12.43592 -12.43592 -0.0035039177 -0.0035357277 -0.0019133646 -0.0050626607 -12.43592 0 240600 -12.43592 -12.43592 -0.00069617552 -0.0008158698 -0.0017746256 0.00050196886 -12.43592 0 240700 -12.43592 -12.43592 0.00035225466 0.00058168586 0.00045528744 1.9790689e-05 -12.43592 0 240723 -12.43592 -12.43592 5.1272385e-05 0.00012369692 7.351762e-05 -4.3397382e-05 -12.43592 0 Loop time of 1.6741 on 1 procs for 554 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4359086856 -12.4359197208 -12.4359197208 Force two-norm initial, final = 0.0147019 5.17404e-07 Force max component initial, final = 0.0143824 4.06913e-07 Final line search alpha, max atom move = 1 4.06913e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 94.09 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Comm | 0.013658 | 0.013658 | 0.013658 | 0.0 | 0.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.04 Other | | 0.0837 | | | 5.00 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 240723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240723 -12.437518 -12.437518 -2.7926929 0.86008587 -0.19790844 -9.040256 -12.437518 0 240800 -12.437563 -12.437563 -0.18595898 0.046992269 -0.7903549 0.18548569 -12.437563 0 240900 -12.437565 -12.437565 -0.29710641 -0.27668114 -0.25739482 -0.35724327 -12.437565 0 241000 -12.437566 -12.437566 0.034824359 0.15466075 0.030552678 -0.080740357 -12.437566 0 241100 -12.437566 -12.437566 -0.0049650182 -0.010732387 -0.0007557258 -0.0034069412 -12.437566 0 241200 -12.437566 -12.437566 -0.00056744156 0.00071072082 -0.0014764791 -0.00093656638 -12.437566 0 241300 -12.437566 -12.437566 -0.00019180841 0.00013581987 0.00012254818 -0.00083379329 -12.437566 0 241400 -12.437566 -12.437566 -0.0003392079 -0.00079962033 -7.8324353e-05 -0.00013967901 -12.437566 0 241439 -12.437566 -12.437566 -3.8400019e-05 -4.241842e-05 -3.9430985e-05 -3.3350652e-05 -12.437566 0 Loop time of 1.5495 on 1 procs for 716 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 = -12.4375181943 -12.4375663127 -12.4375663127 Force two-norm initial, final = 0.0303824 2.44257e-07 Force max component initial, final = 0.0297389 1.3952e-07 Final line search alpha, max atom move = 1 1.3952e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4701 | 1.4701 | 1.4701 | 0.0 | 94.87 Neigh | 0.00333 | 0.00333 | 0.00333 | 0.0 | 0.21 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 1.19 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.05 Other | | 0.05688 | | | 3.67 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 241439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241439 -12.439992 -12.439992 -4.2246468 1.2263474 -0.28108264 -13.619205 -12.439992 0 241500 -12.440102 -12.440102 0.024805911 0.0034221515 -0.050986377 0.12198196 -12.440102 0 241600 -12.440103 -12.440103 0.03619579 0.055410834 0.054166828 -0.00099029071 -12.440103 0 241700 -12.440103 -12.440103 0.089459632 0.050273956 0.1572749 0.060830035 -12.440103 0 241800 -12.440103 -12.440103 0.02205761 0.053027361 0.024137116 -0.010991647 -12.440103 0 241900 -12.440103 -12.440103 0.01207617 0.03308549 -0.043136661 0.046279681 -12.440103 0 242000 -12.440103 -12.440103 0.0017562157 -0.0033756962 0.0077829754 0.0008613678 -12.440103 0 242100 -12.440103 -12.440103 0.0039017139 0.007922666 0.0061471285 -0.0023646528 -12.440103 0 242200 -12.440103 -12.440103 -0.00016145247 9.6143559e-05 0.00022780973 -0.0008083107 -12.440103 0 242300 -12.440103 -12.440103 -5.1686889e-05 -2.7942497e-05 0.00011100895 -0.00023812712 -12.440103 0 242335 -12.440103 -12.440103 -6.7455691e-05 -0.00072961395 -0.00010562225 0.00063286913 -12.440103 0 Loop time of 2.23125 on 1 procs for 896 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4399917238 -12.4401031495 -12.4401031495 Force two-norm initial, final = 0.0457485 3.20731e-06 Force max component initial, final = 0.0447959 2.3993e-06 Final line search alpha, max atom move = 1 2.3993e-06 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1182 | 2.1182 | 2.1182 | 0.0 | 94.93 Neigh | 0.0033808 | 0.0033808 | 0.0033808 | 0.0 | 0.15 Comm | 0.023281 | 0.023281 | 0.023281 | 0.0 | 1.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.08533 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 242335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242335 -12.443365 -12.443365 -5.6514156 1.5196296 -0.35728478 -18.116592 -12.443365 0 242400 -12.443549 -12.443549 0.68566048 0.8338216 1.4871664 -0.26400659 -12.443549 0 242500 -12.443564 -12.443564 1.1583064 1.1133448 0.21951436 2.1420599 -12.443564 0 242600 -12.443566 -12.443566 0.028204851 0.021372913 0.054916015 0.008325625 -12.443566 0 242700 -12.443567 -12.443567 -0.005905367 -0.0025280771 -0.0063671204 -0.0088209034 -12.443567 0 242800 -12.443567 -12.443567 0.0016273455 -0.00032662558 0.0035076941 0.001700968 -12.443567 0 242900 -12.443567 -12.443567 -0.00044562143 -0.0008912322 -0.0044453266 0.0039996945 -12.443567 0 243000 -12.443567 -12.443567 -1.1242709e-05 5.7005556e-05 -4.6899032e-05 -4.3834652e-05 -12.443567 0 243041 -12.443567 -12.443567 -4.2028943e-10 -1.5598257e-08 -2.7936083e-09 1.7130997e-08 -12.443567 0 Loop time of 1.80596 on 1 procs for 706 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4433651969 -12.44356652 -12.44356652 Force two-norm initial, final = 0.0608213 1.42431e-08 Force max component initial, final = 0.0595765 2.93882e-09 Final line search alpha, max atom move = 0.5 1.46941e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7096 | 1.7096 | 1.7096 | 0.0 | 94.66 Neigh | 0.0043676 | 0.0043676 | 0.0043676 | 0.0 | 0.24 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 1.03 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.04 Other | | 0.07235 | | | 4.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 243041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243041 -12.447693 -12.447693 -6.405369 2.5880743 -0.29493799 -21.509243 -12.447693 0 243100 -12.447984 -12.447984 -2.1802513 -2.1481281 -1.4587398 -2.933886 -12.447984 0 243200 -12.447996 -12.447996 0.19150423 0.62822688 -0.28340086 0.22968665 -12.447996 0 243300 -12.447998 -12.447998 0.19185439 0.02569972 0.28398853 0.26587492 -12.447998 0 243400 -12.447999 -12.447999 0.014805367 -0.059670473 0.14598472 -0.041898146 -12.447999 0 243500 -12.447999 -12.447999 0.023932345 0.035748868 -0.026603957 0.062652123 -12.447999 0 243600 -12.447999 -12.447999 0.012619357 -0.0053247862 0.032283674 0.010899184 -12.447999 0 243700 -12.447999 -12.447999 0.041407465 0.067965938 0.01566727 0.040589186 -12.447999 0 243800 -12.447999 -12.447999 0.00080953087 0.00056912316 0.0010360272 0.0008234422 -12.447999 0 243822 -12.447999 -12.447999 -0.00052727532 -0.00042984148 -0.00065118708 -0.0005007974 -12.447999 0 Loop time of 1.90986 on 1 procs for 781 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 = -12.4476928871 -12.4479993179 -12.4479993179 Force two-norm initial, final = 0.0725438 3.28731e-06 Force max component initial, final = 0.070714 2.1402e-06 Final line search alpha, max atom move = 1 2.1402e-06 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8051 | 1.8051 | 1.8051 | 0.0 | 94.51 Neigh | 0.016588 | 0.016588 | 0.016588 | 0.0 | 0.87 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 1.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.06567 | | | 3.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 243822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243822 -12.45304 -12.45304 -7.846488 2.6450173 -0.34474286 -25.839738 -12.45304 0 243900 -12.453474 -12.453474 0.0030818463 -0.16320218 0.080056431 0.092391288 -12.453474 0 244000 -12.453481 -12.453481 -1.0959521 -0.016810815 -1.9289021 -1.3421434 -12.453481 0 244100 -12.453483 -12.453483 0.072338726 0.025390445 0.13045947 0.061166264 -12.453483 0 244200 -12.453483 -12.453483 0.00026646778 0.00023256765 -0.00020760759 0.00077444329 -12.453483 0 244300 -12.453483 -12.453483 8.7643485e-07 2.7272809e-06 -1.7884395e-05 1.7786419e-05 -12.453483 0 244400 -12.453483 -12.453483 -5.0239806e-07 -5.03798e-07 -3.8611351e-06 2.8577389e-06 -12.453483 0 244454 -12.453483 -12.453483 2.0612887e-07 1.7425869e-07 1.9803728e-07 2.4609063e-07 -12.453483 0 Loop time of 1.51379 on 1 procs for 632 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 = -12.4530404465 -12.4534834885 -12.4534834885 Force two-norm initial, final = 0.086957 1.26727e-09 Force max component initial, final = 0.0849221 8.08788e-10 Final line search alpha, max atom move = 1 8.08788e-10 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 94.43 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 1.00 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 1.12 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.05137 | | | 3.39 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 244454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244454 -12.459379 -12.459379 -9.871025 1.6544549 -0.47464418 -30.792886 -12.459379 0 244500 -12.459958 -12.459958 0.26086574 0.71891431 0.50849649 -0.44481358 -12.459958 0 244600 -12.459998 -12.459998 -0.15934847 -0.21844174 0.13601221 -0.39561589 -12.459998 0 244700 -12.46 -12.46 0.13275825 0.19733068 0.020509019 0.18043505 -12.46 0 244800 -12.460001 -12.460001 -0.099415127 0.067928086 -0.30556652 -0.060606942 -12.460001 0 244900 -12.460001 -12.460001 0.018664638 0.029108632 0.016266768 0.010618513 -12.460001 0 245000 -12.460001 -12.460001 0.0037625719 -0.0066689292 0.011490068 0.0064665774 -12.460001 0 245100 -12.460001 -12.460001 0.0021529297 0.0013407344 -0.0015606169 0.0066786717 -12.460001 0 245200 -12.460001 -12.460001 -0.008264237 -0.0083776458 -0.0037130492 -0.012702016 -12.460001 0 245300 -12.460001 -12.460001 -0.0011140819 0.00062268012 0.0020545269 -0.0060194526 -12.460001 0 245400 -12.460001 -12.460001 0.0025634825 0.0082500495 0.0045770854 -0.0051366874 -12.460001 0 245500 -12.460001 -12.460001 0.00025370914 0.0003722119 0.00023699626 0.00015191927 -12.460001 0 245520 -12.460001 -12.460001 6.7400644e-06 7.3855389e-06 6.4256444e-06 6.4090099e-06 -12.460001 0 Loop time of 2.7768 on 1 procs for 1066 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4593787547 -12.4600008609 -12.4600008609 Force two-norm initial, final = 0.103147 1.07948e-07 Force max component initial, final = 0.101162 2.62326e-08 Final line search alpha, max atom move = 0.5 1.31163e-08 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5691 | 2.5691 | 2.5691 | 0.0 | 92.52 Neigh | 0.022958 | 0.022958 | 0.022958 | 0.0 | 0.83 Comm | 0.042385 | 0.042385 | 0.042385 | 0.0 | 1.53 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.04 Other | | 0.1409 | | | 5.08 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 245520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245520 -12.466784 -12.466784 -10.836742 1.9753907 -0.21409317 -34.271525 -12.466784 0 245600 -12.467568 -12.467568 -0.19537101 0.5004814 -0.36631715 -0.72027729 -12.467568 0 245700 -12.467576 -12.467576 0.095069933 -0.15014105 0.24850904 0.1868418 -12.467576 0 245800 -12.467576 -12.467576 0.037378653 0.0077581629 0.12908187 -0.02470407 -12.467576 0 245900 -12.467576 -12.467576 0.0074223034 0.012323946 0.0023547061 0.0075882577 -12.467576 0 246000 -12.467576 -12.467576 -0.002430207 -0.0076303429 0.0016337302 -0.0012940085 -12.467576 0 246100 -12.467576 -12.467576 -0.00042092408 0.0026480742 -0.00094229026 -0.0029685561 -12.467576 0 246200 -12.467576 -12.467576 0.0055060744 0.0056927588 0.0053222367 0.0055032277 -12.467576 0 246274 -12.467576 -12.467576 0.0002933316 0.00032404698 0.00027632111 0.0002796267 -12.467576 0 Loop time of 2.07968 on 1 procs for 754 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 = -12.4667835647 -12.4675762347 -12.4675762347 Force two-norm initial, final = 0.114806 1.82452e-06 Force max component initial, final = 0.112538 1.06343e-06 Final line search alpha, max atom move = 1 1.06343e-06 Iterations, force evaluations = 754 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9497 | 1.9497 | 1.9497 | 0.0 | 93.75 Neigh | 0.015615 | 0.015615 | 0.015615 | 0.0 | 0.75 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.99 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.04 Other | | 0.09265 | | | 4.46 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246274 -12.47524 -12.47524 -12.005476 0.77664527 -0.23768776 -36.555385 -12.47524 0 246300 -12.476077 -12.476077 -1.0280774 -1.9301817 0.1719901 -1.3260405 -12.476077 0 246400 -12.476172 -12.476172 -0.68571416 0.031322321 -1.0719688 -1.016496 -12.476172 0 246500 -12.476177 -12.476177 0.019033482 -0.17195555 0.16541106 0.063644939 -12.476177 0 246600 -12.476177 -12.476177 -0.022328777 0.046190872 -0.08291561 -0.030261593 -12.476177 0 246700 -12.476177 -12.476177 0.00083109656 -0.0041387886 0.0030624421 0.0035696363 -12.476177 0 246800 -12.476177 -12.476177 0.00029392389 -0.0012580055 0.0021658331 -2.6055919e-05 -12.476177 0 246900 -12.476177 -12.476177 -0.00083332261 -0.00077005014 -0.00080613521 -0.00092378249 -12.476177 0 246913 -12.476177 -12.476177 0.00071605965 0.000364881 0.00037563093 0.001407667 -12.476177 0 Loop time of 1.98705 on 1 procs for 639 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 = -12.4752402929 -12.4761774753 -12.4761774753 Force two-norm initial, final = 0.122366 4.95129e-06 Force max component initial, final = 0.119974 4.62011e-06 Final line search alpha, max atom move = 1 4.62011e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8487 | 1.8487 | 1.8487 | 0.0 | 93.04 Neigh | 0.035972 | 0.035972 | 0.035972 | 0.0 | 1.81 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 1.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.06753 | | | 3.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 246913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246913 -12.484426 -12.484426 -13.72328 -1.2986692 -0.039730823 -39.831441 -12.484426 0 247000 -12.48549 -12.48549 0.093492724 0.19535448 0.30671708 -0.22159338 -12.48549 0 247100 -12.485509 -12.485509 -0.10272277 -0.031121884 -0.28058676 0.0035403398 -12.485509 0 247200 -12.48551 -12.48551 0.053515288 0.065420112 -0.11199365 0.2071194 -12.48551 0 247300 -12.485512 -12.485512 -0.017427671 0.002782035 -0.03427582 -0.020789226 -12.485512 0 247400 -12.485512 -12.485512 -0.0041348583 -0.0073671929 -0.0016845987 -0.0033527834 -12.485512 0 247500 -12.485512 -12.485512 -0.00014215553 1.7055212e-05 -0.00015148888 -0.00029203294 -12.485512 0 247600 -12.485512 -12.485512 -3.249755e-05 -3.7774762e-05 -7.2905756e-05 1.3187868e-05 -12.485512 0 247660 -12.485512 -12.485512 -2.7549107e-09 -4.6428811e-07 4.9059689e-07 -3.4573504e-08 -12.485512 0 Loop time of 2.42294 on 1 procs for 747 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4844258104 -12.4855122744 -12.4855122744 Force two-norm initial, final = 0.133179 2.72895e-08 Force max component initial, final = 0.130655 6.07404e-09 Final line search alpha, max atom move = 0.5 3.03702e-09 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2467 | 2.2467 | 2.2467 | 0.0 | 92.72 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 1.07 Comm | 0.037099 | 0.037099 | 0.037099 | 0.0 | 1.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.04 Other | | 0.1122 | | | 4.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 247660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247660 -12.493937 -12.493937 -13.44046 -2.0042389 0.10555175 -38.422694 -12.493937 0 247700 -12.494873 -12.494873 2.0890095 1.3488892 1.6139203 3.304219 -12.494873 0 247800 -12.49497 -12.49497 -0.21876453 0.26863473 -0.55916209 -0.36576623 -12.49497 0 247900 -12.494972 -12.494972 -0.50939093 -0.40914194 0.084856019 -1.2038869 -12.494972 0 248000 -12.49498 -12.49498 -0.029366336 -0.054593532 0.0072463453 -0.04075182 -12.49498 0 248100 -12.49498 -12.49498 0.0025504033 -0.0010245152 0.0057015504 0.0029741748 -12.49498 0 248200 -12.49498 -12.49498 -0.0044164896 -0.0070338398 -0.002305191 -0.003910438 -12.49498 0 248300 -12.49498 -12.49498 0.00065090986 -0.00047005027 0.0017973014 0.00062547847 -12.49498 0 248400 -12.49498 -12.49498 -0.00029089513 -0.00015583159 -0.00015406328 -0.0005627905 -12.49498 0 248473 -12.49498 -12.49498 -0.00028131273 -0.00017889921 -0.00038729933 -0.00027773965 -12.49498 0 Loop time of 2.50479 on 1 procs for 813 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 = -12.4939367319 -12.4949804249 -12.4949804249 Force two-norm initial, final = 0.128662 1.67105e-06 Force max component initial, final = 0.125958 1.269e-06 Final line search alpha, max atom move = 1 1.269e-06 Iterations, force evaluations = 813 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3926 | 2.3926 | 2.3926 | 0.0 | 95.52 Neigh | 0.023984 | 0.023984 | 0.023984 | 0.0 | 0.96 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.87 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.04 Other | | 0.06508 | | | 2.60 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 59 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 : 248473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248473 -12.502771 -12.502771 -11.63433 -2.536161 1.8447927 -34.211623 -12.502771 0 248500 -12.503514 -12.503514 -1.1336569 -2.2112822 -0.099160948 -1.0905275 -12.503514 0 248600 -12.503603 -12.503603 0.12974337 -0.048126832 -0.034057421 0.47141436 -12.503603 0 248700 -12.503603 -12.503603 0.27035194 0.25367948 0.29733761 0.26003872 -12.503603 0 248800 -12.503603 -12.503603 0.0099691304 0.010026264 0.0097560767 0.010125051 -12.503603 0 248900 -12.503603 -12.503603 -0.0013512277 -0.00014629905 -0.0026219094 -0.0012854745 -12.503603 0 248982 -12.503603 -12.503603 8.0781787e-05 3.4098815e-05 3.1789608e-05 0.00017645694 -12.503603 0 Loop time of 1.07094 on 1 procs for 509 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 = -12.5027707459 -12.5036033812 -12.5036033812 Force two-norm initial, final = 0.114882 6.11414e-07 Force max component initial, final = 0.112091 5.78204e-07 Final line search alpha, max atom move = 1 5.78204e-07 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 94.00 Neigh | 0.01245 | 0.01245 | 0.01245 | 0.0 | 1.16 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 1.20 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.03833 | | | 3.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 248982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248982 -12.509722 -12.509722 -9.3276165 -5.0132032 3.1947289 -26.164375 -12.509722 0 249000 -12.510135 -12.510135 -0.41087881 -0.42552069 0.6531808 -1.4602965 -12.510135 0 249100 -12.510188 -12.510188 -0.2214573 -1.4282188 0.27551977 0.48832713 -12.510188 0 249200 -12.510204 -12.510204 0.040739151 0.014904449 0.045805462 0.061507541 -12.510204 0 249300 -12.510205 -12.510205 0.0098589383 0.015845834 0.01713804 -0.0034070584 -12.510205 0 249400 -12.510205 -12.510205 -0.0026397053 -0.0037298318 -0.0032587813 -0.00093050285 -12.510205 0 249487 -12.510205 -12.510205 -0.0010911423 -0.0037363522 0.0090506314 -0.008587706 -12.510205 0 Loop time of 1.18964 on 1 procs for 505 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5097218469 -12.5102045463 -12.5102045463 Force two-norm initial, final = 0.0896583 4.27246e-05 Force max component initial, final = 0.0856857 2.96276e-05 Final line search alpha, max atom move = 0.5 1.48138e-05 Iterations, force evaluations = 505 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 90.26 Neigh | 0.06223 | 0.06223 | 0.06223 | 0.0 | 5.23 Comm | 0.014238 | 0.014238 | 0.014238 | 0.0 | 1.20 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.03872 | | | 3.25 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 249487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249487 -12.51359 -12.51359 -6.1897416 -6.4737781 4.9955312 -17.090978 -12.51359 0 249500 -12.513715 -12.513715 -0.82457662 -0.8451718 -1.1236901 -0.50486798 -12.513715 0 249600 -12.513748 -12.513748 -0.025511794 -0.011986301 0.001926206 -0.066475287 -12.513748 0 249700 -12.513748 -12.513748 0.0014799728 -0.0026697224 0.017259373 -0.010149732 -12.513748 0 249800 -12.513748 -12.513748 0.010195314 0.020721395 0.0051408289 0.0047237176 -12.513748 0 249900 -12.513748 -12.513748 -0.0022922752 -0.0016453636 -0.0026454607 -0.0025860013 -12.513748 0 250000 -12.513748 -12.513748 3.1634155e-05 -0.00018750944 -0.00030187887 0.00058429077 -12.513748 0 250100 -12.513748 -12.513748 0.00010971431 8.9859109e-05 0.00013482304 0.00010446078 -12.513748 0 250192 -12.513748 -12.513748 9.4962336e-08 1.2016648e-06 -1.3598076e-06 4.4302977e-07 -12.513748 0 Loop time of 1.53171 on 1 procs for 705 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5135900284 -12.5137484776 -12.5137484776 Force two-norm initial, final = 0.0628109 7.29355e-09 Force max component initial, final = 0.0559519 4.45013e-09 Final line search alpha, max atom move = 0.5 2.22507e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 92.67 Neigh | 0.0058973 | 0.0058973 | 0.0058973 | 0.0 | 0.39 Comm | 0.03038 | 0.03038 | 0.03038 | 0.0 | 1.98 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.05 Other | | 0.07508 | | | 4.90 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 250192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250192 -12.513836 -12.513836 -0.21934445 -7.3790895 6.7442388 -0.023182602 -12.513836 0 250200 -12.51384 -12.51384 5.319961e-05 0.00011900805 8.063158e-06 3.2527625e-05 -12.51384 0 250278 -12.51384 -12.51384 1.4670716e-05 -0.00029567382 9.0404873e-05 0.0002492811 -12.51384 0 Loop time of 0.167724 on 1 procs for 86 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5138359491 -12.5138399316 -12.5138399316 Force two-norm initial, final = 0.0327203 1.35001e-06 Force max component initial, final = 0.0241523 9.67927e-07 Final line search alpha, max atom move = 1 9.67927e-07 Iterations, force evaluations = 86 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15893 | 0.15893 | 0.15893 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020485 | 0.0020485 | 0.0020485 | 0.0 | 1.22 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.01 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.05 Other | | 0.006646 | | | 3.96 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 250278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250278 -12.510932 -12.510932 4.2778799 -7.5296697 7.8680347 12.495275 -12.510932 0 250300 -12.511022 -12.511022 -1.0303002 -0.16769686 -1.5721575 -1.3510462 -12.511022 0 250400 -12.511033 -12.511033 -0.071324849 0.0039971753 -0.06553509 -0.15243663 -12.511033 0 250500 -12.511034 -12.511034 0.29913256 0.22839406 0.35236616 0.31663748 -12.511034 0 250600 -12.511034 -12.511034 0.045339135 0.20457571 -0.0070966007 -0.061461706 -12.511034 0 250700 -12.511035 -12.511035 0.015042883 0.051075179 0.033841102 -0.039787633 -12.511035 0 250800 -12.511035 -12.511035 0.00179069 -0.0027733832 -0.0026520123 0.010797466 -12.511035 0 250900 -12.511035 -12.511035 -0.00074908362 0.00036505708 0.00028053313 -0.0028928411 -12.511035 0 251000 -12.511035 -12.511035 6.6539559e-07 0.00019058228 -0.00017501974 -1.3566354e-05 -12.511035 0 251013 -12.511035 -12.511035 -0.00014637417 -0.00028589165 -1.7585546e-05 -0.0001356453 -12.511035 0 Loop time of 1.87094 on 1 procs for 735 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 = -12.5109319076 -12.511034514 -12.511034514 Force two-norm initial, final = 0.0549391 1.16641e-06 Force max component initial, final = 0.0408977 9.36067e-07 Final line search alpha, max atom move = 1 9.36067e-07 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7777 | 1.7777 | 1.7777 | 0.0 | 95.02 Neigh | 0.0041299 | 0.0041299 | 0.0041299 | 0.0 | 0.22 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.99 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.04 Other | | 0.06963 | | | 3.72 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 251013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251013 -12.506206 -12.506206 7.3197331 1.5119249 0.17179883 20.275475 -12.506206 0 251100 -12.506464 -12.506464 -0.33521684 -0.65535435 0.030532791 -0.38082897 -12.506464 0 251200 -12.506469 -12.506469 0.057724941 -0.097882139 -0.065425363 0.33648233 -12.506469 0 251300 -12.50647 -12.50647 -0.37913797 -0.06380299 -0.44315591 -0.63045501 -12.50647 0 251400 -12.506472 -12.506472 0.016384998 0.00056618437 -0.001169088 0.049757898 -12.506472 0 251500 -12.506472 -12.506472 -7.3735548e-05 -0.00044458934 -0.00031598389 0.00053936659 -12.506472 0 251600 -12.506472 -12.506472 0.00077156976 0.0028223878 0.00010273477 -0.00061041327 -12.506472 0 251700 -12.506472 -12.506472 -2.0165034e-06 -1.0037832e-06 1.2520401e-06 -6.297767e-06 -12.506472 0 251724 -12.506472 -12.506472 1.5582293e-08 2.4108229e-06 -5.4271773e-06 3.0631012e-06 -12.506472 0 Loop time of 1.7008 on 1 procs for 711 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5062058853 -12.5064722307 -12.5064722307 Force two-norm initial, final = 0.0680097 2.396e-08 Force max component initial, final = 0.0663719 1.77716e-08 Final line search alpha, max atom move = 0.5 8.88578e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 93.16 Neigh | 0.011743 | 0.011743 | 0.011743 | 0.0 | 0.69 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 1.05 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.04 Other | | 0.08583 | | | 5.05 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 251724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251724 -12.50097 -12.50097 8.6158845 -5.3775806 7.18781 24.037424 -12.50097 0 251800 -12.501309 -12.501309 1.4307964 0.60974833 1.6558617 2.0267792 -12.501309 0 251900 -12.501314 -12.501314 0.0016767707 -0.067919227 0.029100552 0.043848988 -12.501314 0 252000 -12.501314 -12.501314 -0.0093224118 -0.015617778 0.026995733 -0.03934519 -12.501314 0 252100 -12.501314 -12.501314 -0.0048398342 -0.0044131087 -0.0012847325 -0.0088216614 -12.501314 0 252200 -12.501314 -12.501314 0.0038684541 0.0055755896 0.0025940369 0.0034357357 -12.501314 0 252252 -12.501314 -12.501314 -0.00044723116 -0.00060005448 -0.00031649759 -0.0004251414 -12.501314 0 Loop time of 1.54914 on 1 procs for 528 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 = -12.5009704112 -12.5013142061 -12.5013142061 Force two-norm initial, final = 0.085614 2.65911e-06 Force max component initial, final = 0.0787079 1.96569e-06 Final line search alpha, max atom move = 1 1.96569e-06 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 94.33 Neigh | 0.010766 | 0.010766 | 0.010766 | 0.0 | 0.69 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 0.90 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.04 Other | | 0.06251 | | | 4.04 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 252252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252252 -12.495313 -12.495313 9.1271418 -5.6408094 6.6876486 26.334586 -12.495313 0 252300 -12.4957 -12.4957 0.67780414 1.3696699 1.2590209 -0.59527841 -12.4957 0 252400 -12.495713 -12.495713 0.18087637 0.062006911 -0.042988922 0.52361112 -12.495713 0 252500 -12.495714 -12.495714 0.13754748 -0.1268972 0.38025261 0.15928704 -12.495714 0 252600 -12.495715 -12.495715 0.04701312 -0.0033738126 0.19159459 -0.047181422 -12.495715 0 252700 -12.495715 -12.495715 0.0098450297 0.0090733185 0.010743859 0.0097179117 -12.495715 0 252800 -12.495715 -12.495715 0.0054061255 0.00574883 0.0051893385 0.005280208 -12.495715 0 252900 -12.495715 -12.495715 0.010465523 0.012483696 0.011186648 0.0077262239 -12.495715 0 252978 -12.495715 -12.495715 -1.354763e-07 -1.6520817e-06 2.0878202e-07 1.0368708e-06 -12.495715 0 Loop time of 1.76729 on 1 procs for 726 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4953125794 -12.4957148074 -12.4957148074 Force two-norm initial, final = 0.0926301 2.25811e-07 Force max component initial, final = 0.0862542 4.35484e-08 Final line search alpha, max atom move = 0.5 2.17742e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6375 | 1.6375 | 1.6375 | 0.0 | 92.66 Neigh | 0.0083554 | 0.0083554 | 0.0083554 | 0.0 | 0.47 Comm | 0.025097 | 0.025097 | 0.025097 | 0.0 | 1.42 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.09527 | | | 5.39 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 252978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252978 -12.489979 -12.489979 8.7983872 -4.8275519 5.8278141 25.394899 -12.489979 0 253000 -12.490299 -12.490299 -3.8710244 -1.6326794 -1.2371225 -8.7432714 -12.490299 0 253100 -12.490348 -12.490348 -0.22783339 -0.23167903 -0.13094408 -0.32087706 -12.490348 0 253200 -12.490348 -12.490348 -0.033667569 -0.04171609 -0.042202337 -0.01708428 -12.490348 0 253300 -12.490348 -12.490348 0.010668539 0.020677994 0.01760125 -0.0062736283 -12.490348 0 253400 -12.490348 -12.490348 0.016024386 0.0074424747 0.022504944 0.01812574 -12.490348 0 253500 -12.490348 -12.490348 0.0018168188 0.00025805629 0.00023743523 0.0049549649 -12.490348 0 253600 -12.490348 -12.490348 3.1400667e-05 -8.0249282e-05 -0.00010771822 0.00028216951 -12.490348 0 253684 -12.490348 -12.490348 -2.6259786e-08 -3.5351752e-08 -3.8157559e-08 -5.2700459e-09 -12.490348 0 Loop time of 1.66726 on 1 procs for 706 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4899790391 -12.4903480351 -12.4903480351 Force two-norm initial, final = 0.08848 2.12023e-08 Force max component initial, final = 0.0832021 4.24589e-09 Final line search alpha, max atom move = 0.5 2.12294e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 93.00 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.76 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 1.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.084 | | | 5.04 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 253684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253684 -12.485352 -12.485352 7.3839966 -4.5406024 4.4907492 22.201843 -12.485352 0 253700 -12.485586 -12.485586 0.67743326 5.6589279 -7.4056772 3.7790491 -12.485586 0 253800 -12.485632 -12.485632 0.38197526 0.69203146 0.65028407 -0.19638974 -12.485632 0 253900 -12.485633 -12.485633 0.0023992079 -0.0064799771 -0.064771618 0.078449218 -12.485633 0 254000 -12.485633 -12.485633 -0.075009806 -0.082617044 0.051547154 -0.19395953 -12.485633 0 254100 -12.485633 -12.485633 0.0060756494 0.0034943273 -0.0066586978 0.021391319 -12.485633 0 254200 -12.485633 -12.485633 -0.00049613742 0.00071903865 -0.0019066184 -0.00030083249 -12.485633 0 254300 -12.485633 -12.485633 -0.0001131224 -0.00055831628 0.00040160175 -0.00018265265 -12.485633 0 254390 -12.485633 -12.485633 -1.5619362e-07 6.5386343e-08 -4.2155032e-07 -1.1241688e-07 -12.485633 0 Loop time of 2.00799 on 1 procs for 706 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4853524173 -12.4856334801 -12.4856334801 Force two-norm initial, final = 0.0771434 1.49941e-07 Force max component initial, final = 0.0727628 3.22029e-08 Final line search alpha, max atom move = 0.5 1.61014e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9045 | 1.9045 | 1.9045 | 0.0 | 94.85 Neigh | 0.0075297 | 0.0075297 | 0.0075297 | 0.0 | 0.37 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.89 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.07716 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 254390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254390 -12.481631 -12.481631 6.2376275 -3.0747528 3.7095086 18.078127 -12.481631 0 254400 -12.481765 -12.481765 -3.9245777 -0.80599673 -12.901239 1.9335026 -12.481765 0 254500 -12.481812 -12.481812 -0.45384257 -0.84460428 0.086034438 -0.60295788 -12.481812 0 254600 -12.481817 -12.481817 0.095207471 0.19487533 0.10442599 -0.013678911 -12.481817 0 254700 -12.481817 -12.481817 0.052738495 0.15925361 0.03643522 -0.037473348 -12.481817 0 254800 -12.481817 -12.481817 -0.019599872 -0.02002291 -0.031870793 -0.0069059134 -12.481817 0 254900 -12.481817 -12.481817 0.00050952098 -0.017345588 1.0021333e-05 0.01886413 -12.481817 0 255000 -12.481817 -12.481817 0.002958603 0.0034788214 -0.0012305895 0.0066275772 -12.481817 0 255100 -12.481817 -12.481817 0.00079606716 0.0015129715 4.6215563e-05 0.00082901437 -12.481817 0 255109 -12.481817 -12.481817 2.9255298e-06 4.9417979e-06 -5.7160007e-06 9.5507921e-06 -12.481817 0 Loop time of 1.60415 on 1 procs for 719 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4816306425 -12.4818173834 -12.4818173834 Force two-norm initial, final = 0.0624833 6.37001e-07 Force max component initial, final = 0.0592637 1.341e-07 Final line search alpha, max atom move = 0.5 6.70501e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 94.62 Neigh | 0.0081484 | 0.0081484 | 0.0081484 | 0.0 | 0.51 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 1.15 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.05867 | | | 3.66 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 255109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255109 -12.478901 -12.478901 4.899011 -1.7452605 3.0822652 13.360028 -12.478901 0 255200 -12.479003 -12.479003 -0.26817527 -0.31551712 -0.48650304 -0.0025056362 -12.479003 0 255300 -12.479004 -12.479004 0.0033334645 -0.0026856107 0.011303811 0.0013821934 -12.479004 0 255400 -12.479004 -12.479004 4.8143809e-06 0.0027934296 -0.0011013763 -0.0016776102 -12.479004 0 255468 -12.479004 -12.479004 3.7092122e-06 -5.0234721e-05 3.9206647e-05 2.2155711e-05 -12.479004 0 Loop time of 0.912983 on 1 procs for 359 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4789008959 -12.4790035884 -12.4790035884 Force two-norm initial, final = 0.0461578 7.82904e-07 Force max component initial, final = 0.0438068 1.64751e-07 Final line search alpha, max atom move = 0.5 8.23755e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8678 | 0.8678 | 0.8678 | 0.0 | 95.05 Neigh | 0.0052838 | 0.0052838 | 0.0052838 | 0.0 | 0.58 Comm | 0.0096762 | 0.0096762 | 0.0096762 | 0.0 | 1.06 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.02975 | | | 3.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 255468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255468 -12.477204 -12.477204 3.4837478 -0.67450177 2.0360103 9.0897349 -12.477204 0 255500 -12.477245 -12.477245 -0.20395429 -1.4065789 0.46500908 0.32970691 -12.477245 0 255600 -12.477248 -12.477248 0.0023799665 0.017600965 0.013024166 -0.023485232 -12.477248 0 255700 -12.477248 -12.477248 -0.0012329995 0.002165174 -0.0084376285 0.0025734559 -12.477248 0 255800 -12.477248 -12.477248 0.00036251571 -0.004979933 0.010143289 -0.0040758084 -12.477248 0 255900 -12.477248 -12.477248 -0.00023288272 -0.00022658828 -0.00017470892 -0.00029735097 -12.477248 0 255999 -12.477248 -12.477248 5.5413314e-05 0.00011829009 7.3246375e-05 -2.5296527e-05 -12.477248 0 Loop time of 1.27567 on 1 procs for 531 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 = -12.4772044042 -12.4772478669 -12.4772478669 Force two-norm initial, final = 0.0311111 4.93462e-07 Force max component initial, final = 0.0298102 3.87991e-07 Final line search alpha, max atom move = 1 3.87991e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 94.01 Neigh | 0.0034451 | 0.0034451 | 0.0034451 | 0.0 | 0.27 Comm | 0.030011 | 0.030011 | 0.030011 | 0.0 | 2.35 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.05 Other | | 0.04223 | | | 3.31 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 255999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255999 -12.476589 -12.476589 0.0067254412 -1.0523884 -0.77873074 1.8512955 -12.476589 0 256000 -12.476589 -12.476589 -0.0030825431 0.029502134 0.049537926 -0.088287689 -12.476589 0 256100 -12.476592 -12.476592 0.0024774831 -0.0081062543 0.020807714 -0.0052690099 -12.476592 0 256200 -12.476592 -12.476592 0.0012869986 0.0017347783 0.00067554194 0.0014506757 -12.476592 0 256300 -12.476592 -12.476592 0.00014955972 -0.00012842343 0.0001567794 0.00042032319 -12.476592 0 256400 -12.476592 -12.476592 1.0301871e-07 2.0546253e-05 -1.4615767e-05 -5.6214293e-06 -12.476592 0 256427 -12.476592 -12.476592 1.7705689e-07 -4.5507245e-06 5.5857644e-06 -5.0386927e-07 -12.476592 0 Loop time of 0.954553 on 1 procs for 428 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 = -12.4765885284 -12.4765917859 -12.4765917859 Force two-norm initial, final = 0.00762354 7.50129e-08 Force max component initial, final = 0.00607219 1.83215e-08 Final line search alpha, max atom move = 1 1.83215e-08 Iterations, force evaluations = 428 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89384 | 0.89384 | 0.89384 | 0.0 | 93.64 Neigh | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.11 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 1.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.05 Other | | 0.04884 | | | 5.12 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 256427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256427 -12.47702 -12.47702 -0.36827516 0.49507878 0.36306495 -1.9629692 -12.47702 0 256500 -12.477022 -12.477022 0.020718033 -0.012325118 -0.035711152 0.11019037 -12.477022 0 256600 -12.477022 -12.477022 -0.003367497 -0.0074252703 -0.0026773495 1.2896773e-07 -12.477022 0 256700 -12.477022 -12.477022 -0.00036045784 -0.00046771675 -0.00056654804 -4.7108733e-05 -12.477022 0 256782 -12.477022 -12.477022 -1.8564949e-07 -1.1924633e-07 -2.1368764e-07 -2.2401449e-07 -12.477022 0 Loop time of 0.959482 on 1 procs for 355 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4770197078 -12.4770220651 -12.4770220651 Force two-norm initial, final = 0.00686783 3.15993e-08 Force max component initial, final = 0.00643852 8.02188e-09 Final line search alpha, max atom move = 0.5 4.01094e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90673 | 0.90673 | 0.90673 | 0.0 | 94.50 Neigh | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Comm | 0.0085933 | 0.0085933 | 0.0085933 | 0.0 | 0.90 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.04 Other | | 0.04284 | | | 4.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 256782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256782 -12.478467 -12.478467 -2.3643354 1.171644 -1.3141226 -6.9505276 -12.478467 0 256800 -12.478493 -12.478493 -0.0017782428 0.083065197 -0.017831411 -0.070568515 -12.478493 0 256900 -12.478496 -12.478496 0.053724677 0.11543609 0.030098907 0.015639035 -12.478496 0 257000 -12.478497 -12.478497 -0.012601733 0.022170069 0.015796188 -0.075771455 -12.478497 0 257100 -12.478497 -12.478497 0.0014004107 -0.0026250462 0.013301291 -0.0064750122 -12.478497 0 257200 -12.478497 -12.478497 -9.6250234e-05 -0.0021179972 0.0022855589 -0.00045631235 -12.478497 0 257300 -12.478497 -12.478497 -0.0031735562 -0.0049475955 -0.0023472673 -0.0022258057 -12.478497 0 257390 -12.478497 -12.478497 3.4753029e-05 0.00051724868 0.0001138137 -0.00052680329 -12.478497 0 Loop time of 1.27582 on 1 procs for 608 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 = -12.4784671553 -12.4784970511 -12.4784970511 Force two-norm initial, final = 0.0239541 3.12372e-06 Force max component initial, final = 0.0227973 1.72789e-06 Final line search alpha, max atom move = 1 1.72789e-06 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 93.71 Neigh | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 0.28 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 1.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.05 Other | | 0.06118 | | | 4.79 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 257390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257390 -12.480915 -12.480915 -4.2786754 1.5088503 -2.6584642 -11.686412 -12.480915 0 257400 -12.480974 -12.480974 2.0044152 2.6443442 5.7740594 -2.405158 -12.480974 0 257500 -12.481 -12.481 -0.10717157 -0.18209487 -0.14138938 0.0019695537 -12.481 0 257600 -12.481001 -12.481001 0.044421034 0.10556647 -0.049789081 0.077485713 -12.481001 0 257700 -12.481001 -12.481001 -0.012168261 0.023536464 -0.05009988 -0.0099413676 -12.481001 0 257800 -12.481001 -12.481001 0.026763882 0.0065932157 0.05640189 0.01729654 -12.481001 0 257900 -12.481001 -12.481001 0.0027306091 -0.00049952399 0.0034838823 0.005207469 -12.481001 0 258000 -12.481001 -12.481001 6.0925076e-05 0.00031020658 -0.00036731566 0.00023988431 -12.481001 0 258096 -12.481001 -12.481001 -2.5209923e-08 1.7449965e-06 -2.1924836e-06 3.7185734e-07 -12.481001 0 Loop time of 1.49267 on 1 procs for 706 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4809151087 -12.4810012341 -12.4810012341 Force two-norm initial, final = 0.0403529 2.31841e-07 Force max component initial, final = 0.038327 4.33794e-08 Final line search alpha, max atom move = 0.5 2.16897e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4021 | 1.4021 | 1.4021 | 0.0 | 93.93 Neigh | 0.0031519 | 0.0031519 | 0.0031519 | 0.0 | 0.21 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 1.21 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.05 Other | | 0.06841 | | | 4.58 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 258096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258096 -12.484357 -12.484357 -5.4091119 2.6972479 -3.1303521 -15.794231 -12.484357 0 258100 -12.484411 -12.484411 -3.9626612 -1.4231938 11.556513 -22.021303 -12.484411 0 258200 -12.484516 -12.484516 0.11378075 -0.083668183 0.19743332 0.22757712 -12.484516 0 258300 -12.484517 -12.484517 -0.13278855 -0.2656626 -0.16842627 0.035723219 -12.484517 0 258400 -12.484517 -12.484517 0.03390426 -0.024733533 -0.026778807 0.15322512 -12.484517 0 258500 -12.484518 -12.484518 0.036727412 0.023588835 0.087673377 -0.001079977 -12.484518 0 258600 -12.484518 -12.484518 0.023095518 -0.026735146 0.072508404 0.023513296 -12.484518 0 258700 -12.484518 -12.484518 0.00061649326 -0.0045104687 -4.1486886e-05 0.0064014353 -12.484518 0 258800 -12.484518 -12.484518 4.6197125e-05 0.0026241302 0.0014502744 -0.0039358131 -12.484518 0 258900 -12.484518 -12.484518 0.00040129216 -0.00027541753 -0.00021895622 0.0016982502 -12.484518 0 259000 -12.484518 -12.484518 3.5736097e-05 0.00019873631 -1.9953228e-05 -7.1574792e-05 -12.484518 0 259100 -12.484518 -12.484518 1.2955191e-05 8.7336793e-06 1.3048907e-05 1.7082988e-05 -12.484518 0 259200 -12.484518 -12.484518 1.0506482e-07 1.1838157e-06 -1.1467908e-06 2.7816957e-07 -12.484518 0 259300 -12.484518 -12.484518 -2.8109596e-07 -3.6391315e-07 -1.4994562e-07 -3.2942912e-07 -12.484518 0 259400 -12.484518 -12.484518 -7.3863858e-08 -1.5943507e-07 -4.9989383e-08 -1.2167121e-08 -12.484518 0 259500 -12.484518 -12.484518 7.5047371e-09 2.6002892e-08 1.5594713e-08 -1.9083394e-08 -12.484518 0 259600 -12.484518 -12.484518 2.3367065e-08 1.7993195e-08 3.0020746e-08 2.2087255e-08 -12.484518 0 259637 -12.484518 -12.484518 9.5244869e-10 9.4592606e-10 -1.4545706e-09 3.3659906e-09 -12.484518 0 Loop time of 4.76921 on 1 procs for 1541 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 = -12.4843573627 -12.4845179666 -12.4845179666 Force two-norm initial, final = 0.0545378 1.24776e-11 Force max component initial, final = 0.0517904 1.10375e-11 Final line search alpha, max atom move = 1 1.10375e-11 Iterations, force evaluations = 1541 3077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5084 | 4.5084 | 4.5084 | 0.0 | 94.53 Neigh | 0.0087409 | 0.0087409 | 0.0087409 | 0.0 | 0.18 Comm | 0.070789 | 0.070789 | 0.070789 | 0.0 | 1.48 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.04 Other | | 0.1788 | | | 3.75 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 259637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259637 -12.488739 -12.488739 -5.6781834 4.8303626 -3.4850197 -18.379893 -12.488739 0 259700 -12.488964 -12.488964 0.37956826 -0.47029117 0.89727264 0.71172331 -12.488964 0 259800 -12.488972 -12.488972 0.028620999 -0.087657148 -0.025527737 0.19904788 -12.488972 0 259900 -12.488972 -12.488972 0.0079397329 0.12162634 0.042482431 -0.14028957 -12.488972 0 260000 -12.488973 -12.488973 0.011198332 -0.042465022 0.052020843 0.024039174 -12.488973 0 260100 -12.488973 -12.488973 0.0018094717 -0.0019614372 0.0072260626 0.00016378959 -12.488973 0 260200 -12.488973 -12.488973 0.0003526436 -0.003758488 0.0033694409 0.0014469779 -12.488973 0 260300 -12.488973 -12.488973 -0.0013367448 -0.0032155717 -0.0017394425 0.00094477973 -12.488973 0 260400 -12.488973 -12.488973 -7.8045298e-06 -4.1884539e-06 -0.00010383886 8.4613728e-05 -12.488973 0 260500 -12.488973 -12.488973 4.9231722e-05 0.00014536348 1.0576086e-05 -8.2443985e-06 -12.488973 0 260600 -12.488973 -12.488973 -5.7278187e-07 -1.1258738e-06 -2.8373443e-07 -3.0873741e-07 -12.488973 0 260700 -12.488973 -12.488973 -1.6291159e-09 -1.7993183e-09 -2.2851183e-09 -8.0291107e-10 -12.488973 0 260709 -12.488973 -12.488973 6.5713522e-09 -5.2393181e-09 -1.1377356e-09 2.609111e-08 -12.488973 0 Loop time of 2.58753 on 1 procs for 1072 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 = -12.4887391733 -12.4889725862 -12.4889725862 Force two-norm initial, final = 0.0645911 8.81628e-11 Force max component initial, final = 0.0602559 8.55405e-11 Final line search alpha, max atom move = 1 8.55405e-11 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4552 | 2.4552 | 2.4552 | 0.0 | 94.88 Neigh | 0.0091708 | 0.0091708 | 0.0091708 | 0.0 | 0.35 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 1.12 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.05 Other | | 0.09261 | | | 3.58 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 21 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 : 260709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260709 -12.493826 -12.493826 -6.9311606 4.29878 -3.9827038 -21.109558 -12.493826 0 260800 -12.494139 -12.494139 -0.81307336 -0.70784094 -1.0219821 -0.70939702 -12.494139 0 260900 -12.494146 -12.494146 -0.22925461 -0.70210895 -0.02920585 0.043550971 -12.494146 0 261000 -12.494149 -12.494149 0.1685848 -0.020526799 0.19541566 0.33086553 -12.494149 0 261100 -12.494153 -12.494153 -0.021681076 -0.050095938 -0.061870276 0.046922986 -12.494153 0 261200 -12.494153 -12.494153 0.0053998179 0.0030017101 0.0038425165 0.0093552271 -12.494153 0 261300 -12.494153 -12.494153 0.0015263737 0.0036336297 0.0049587393 -0.004013248 -12.494153 0 261400 -12.494153 -12.494153 -0.002673836 -0.0033518001 -0.0033471408 -0.0013225671 -12.494153 0 261500 -12.494153 -12.494153 -2.380809e-06 -7.5382463e-06 1.8192387e-06 -1.4234193e-06 -12.494153 0 261600 -12.494153 -12.494153 1.8924442e-07 9.1634103e-08 -1.5760615e-07 6.3370531e-07 -12.494153 0 261633 -12.494153 -12.494153 -1.9516685e-09 -4.7004668e-09 -1.4878311e-09 3.332923e-10 -12.494153 0 Loop time of 2.18708 on 1 procs for 924 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 = -12.4938259583 -12.494153132 -12.494153132 Force two-norm initial, final = 0.0732639 2.89867e-11 Force max component initial, final = 0.0691886 1.54e-11 Final line search alpha, max atom move = 1 1.54e-11 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.078 | 2.078 | 2.078 | 0.0 | 95.01 Neigh | 0.0063286 | 0.0063286 | 0.0063286 | 0.0 | 0.29 Comm | 0.024192 | 0.024192 | 0.024192 | 0.0 | 1.11 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.05 Other | | 0.07727 | | | 3.53 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 261633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261633 -12.499375 -12.499375 -7.3597685 4.9782683 -4.7557908 -22.301783 -12.499375 0 261700 -12.499722 -12.499722 -0.11782939 -0.34533065 -0.92064428 0.91248675 -12.499722 0 261800 -12.499727 -12.499727 0.045018936 0.010859074 0.065072022 0.059125712 -12.499727 0 261900 -12.499727 -12.499727 0.018902515 0.043190483 0.0020345457 0.011482516 -12.499727 0 262000 -12.499727 -12.499727 0.00017849571 0.00054427413 0.00013765284 -0.00014643984 -12.499727 0 262098 -12.499727 -12.499727 -0.00011868859 -0.00053538813 -0.0006114515 0.00079077385 -12.499727 0 Loop time of 1.39496 on 1 procs for 465 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 = -12.4993749286 -12.4997274567 -12.4997274567 Force two-norm initial, final = 0.0780178 4.85332e-06 Force max component initial, final = 0.0730727 2.59117e-06 Final line search alpha, max atom move = 1 2.59117e-06 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3179 | 1.3179 | 1.3179 | 0.0 | 94.47 Neigh | 0.021857 | 0.021857 | 0.021857 | 0.0 | 1.57 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 0.95 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.04 Other | | 0.04132 | | | 2.96 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 23 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 : 262098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262098 -12.504655 -12.504655 -7.8456665 4.5075356 -6.1880196 -21.856515 -12.504655 0 262100 -12.504672 -12.504672 -2.1870272 -3.0749392 -2.8862799 -0.59986246 -12.504672 0 262200 -12.504975 -12.504975 -0.29638436 -0.55281918 -0.56893558 0.2326017 -12.504975 0 262300 -12.504985 -12.504985 -0.029131335 -0.16903472 -0.14402769 0.2256684 -12.504985 0 262400 -12.504985 -12.504985 0.076280925 -0.0098242298 0.012670072 0.22599693 -12.504985 0 262500 -12.504985 -12.504985 -0.094619035 -0.11607576 -0.054743714 -0.11303763 -12.504985 0 262600 -12.504985 -12.504985 -0.00056865846 -0.0036835895 -0.00022260141 0.0022002156 -12.504985 0 262700 -12.504985 -12.504985 0.006526012 0.004683466 0.012885236 0.0020093339 -12.504985 0 262800 -12.504985 -12.504985 0.00059057127 0.00090855276 -0.00026315775 0.0011263188 -12.504985 0 262900 -12.504985 -12.504985 -0.00020742294 0.00014292468 -0.00031327285 -0.00045192066 -12.504985 0 262942 -12.504985 -12.504985 1.3737181e-05 0.00024388722 4.1244937e-05 -0.00024392061 -12.504985 0 Loop time of 2.1915 on 1 procs for 844 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 = -12.5046550461 -12.5049853315 -12.5049853315 Force two-norm initial, final = 0.0772904 1.20564e-06 Force max component initial, final = 0.0715931 7.99028e-07 Final line search alpha, max atom move = 1 7.99028e-07 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 95.29 Neigh | 0.0086837 | 0.0086837 | 0.0086837 | 0.0 | 0.40 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 1.02 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.04 Other | | 0.07112 | | | 3.25 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 19 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 : 262942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262942 -12.508813 -12.508813 -5.7289429 5.8925636 -6.3768106 -16.702582 -12.508813 0 263000 -12.509001 -12.509001 -0.60681066 -0.54178956 -0.22164814 -1.0569943 -12.509001 0 263100 -12.509008 -12.509008 0.044510998 -0.037477357 0.040685251 0.1303251 -12.509008 0 263200 -12.509008 -12.509008 -0.0028838119 0.059837395 -0.085420189 0.016931358 -12.509008 0 263300 -12.509008 -12.509008 -0.013117834 -0.0062260198 -0.015585132 -0.017542352 -12.509008 0 263400 -12.509008 -12.509008 -0.00038608399 0.0021961807 -0.00011543599 -0.0032389967 -12.509008 0 263500 -12.509008 -12.509008 0.0012805012 0.00057839172 0.002362299 0.00090081276 -12.509008 0 263600 -12.509008 -12.509008 3.984753e-05 -1.8919191e-05 2.0217371e-05 0.00011824441 -12.509008 0 263642 -12.509008 -12.509008 -1.8536116e-05 -1.1030076e-05 -1.9083176e-05 -2.5495097e-05 -12.509008 0 Loop time of 1.6517 on 1 procs for 700 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 = -12.5088126973 -12.5090076969 -12.5090076969 Force two-norm initial, final = 0.0626937 1.19124e-07 Force max component initial, final = 0.0546949 8.34922e-08 Final line search alpha, max atom move = 1 8.34922e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 94.47 Neigh | 0.010539 | 0.010539 | 0.010539 | 0.0 | 0.64 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 1.17 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Other | | 0.06048 | | | 3.66 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 263642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263642 -12.510634 -12.510634 -3.0230727 5.9711508 -6.9437327 -8.0966362 -12.510634 0 263700 -12.510676 -12.510676 0.25895428 0.23627849 0.20849012 0.33209424 -12.510676 0 263800 -12.510677 -12.510677 -0.228658 -0.21811439 -0.17376321 -0.2940964 -12.510677 0 263900 -12.510677 -12.510677 0.020066202 0.01792465 0.013408421 0.028865534 -12.510677 0 264000 -12.510678 -12.510678 -0.0011679548 -0.0061377972 0.0018056117 0.00082832124 -12.510678 0 264100 -12.510678 -12.510678 0.0014107905 0.0058366158 0.00013820491 -0.0017424491 -12.510678 0 264200 -12.510678 -12.510678 -0.0010069042 -0.0042797297 0.00086209612 0.00039692099 -12.510678 0 264300 -12.510678 -12.510678 0.00032180298 0.0013376222 -1.1190589e-05 -0.00036102273 -12.510678 0 264400 -12.510678 -12.510678 -3.3135856e-05 0.00013628415 -0.00010131034 -0.00013438138 -12.510678 0 264500 -12.510678 -12.510678 -5.5152591e-05 0.00014615481 -0.00028684367 -2.4768911e-05 -12.510678 0 264600 -12.510678 -12.510678 -4.9907162e-05 -3.4846231e-05 -0.00017502821 6.0152958e-05 -12.510678 0 264699 -12.510678 -12.510678 -3.3821016e-08 2.7904224e-06 -3.3131233e-06 4.2123789e-07 -12.510678 0 Loop time of 2.95225 on 1 procs for 1057 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5106341847 -12.5106775086 -12.5106775086 Force two-norm initial, final = 0.0403455 1.42217e-07 Force max component initial, final = 0.026508 4.20871e-08 Final line search alpha, max atom move = 0.5 2.10436e-08 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7601 | 2.7601 | 2.7601 | 0.0 | 93.49 Neigh | 0.0029206 | 0.0029206 | 0.0029206 | 0.0 | 0.10 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 0.87 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.04 Other | | 0.1622 | | | 5.50 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 264699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264699 -12.509076 -12.509076 2.5046055 6.0642311 -5.0653673 6.5149526 -12.509076 0 264700 -12.509079 -12.509079 -2.220702 -1.0942867 -3.2596755 -2.308144 -12.509079 0 264800 -12.509105 -12.509105 0.0098638991 -0.089399007 0.0070761756 0.11191453 -12.509105 0 264900 -12.509105 -12.509105 0.0049617686 -0.0092198208 0.018287891 0.0058172352 -12.509105 0 265000 -12.509105 -12.509105 3.2335301e-05 0.00032292469 -0.00013031454 -9.5604241e-05 -12.509105 0 265059 -12.509105 -12.509105 5.6814129e-08 2.0426629e-06 -6.7291942e-06 4.8569738e-06 -12.509105 0 Loop time of 0.70393 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5090758028 -12.5091048816 -12.5091048816 Force two-norm initial, final = 0.0338243 1.3632e-07 Force max component initial, final = 0.0213275 3.01506e-08 Final line search alpha, max atom move = 0.5 1.50753e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66662 | 0.66662 | 0.66662 | 0.0 | 94.70 Neigh | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.15 Comm | 0.0083883 | 0.0083883 | 0.0083883 | 0.0 | 1.19 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.05 Other | | 0.02744 | | | 3.90 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 265059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265059 -12.504031 -12.504031 7.788995 5.4233288 -3.8297104 21.773367 -12.504031 0 265100 -12.504305 -12.504305 0.025226021 0.18965275 -0.10013083 -0.013843858 -12.504305 0 265200 -12.504318 -12.504318 0.0042919497 0.11481588 -0.036965937 -0.064974095 -12.504318 0 265300 -12.50432 -12.50432 -0.027661034 -0.38280722 0.11466778 0.18515633 -12.50432 0 265400 -12.50432 -12.50432 -0.063855674 -0.090186244 -0.049484327 -0.051896452 -12.50432 0 265500 -12.50432 -12.50432 0.025571082 0.03613877 0.033422348 0.0071521268 -12.50432 0 265600 -12.50432 -12.50432 2.8544141e-07 -2.3154346e-06 1.0818135e-05 -7.6463757e-06 -12.50432 0 265614 -12.50432 -12.50432 2.7889055e-05 3.9865694e-06 3.9604418e-05 4.0076178e-05 -12.50432 0 Loop time of 1.15232 on 1 procs for 555 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.504031281 -12.5043202291 -12.5043202291 Force two-norm initial, final = 0.0760269 2.14497e-07 Force max component initial, final = 0.0712835 1.31197e-07 Final line search alpha, max atom move = 1 1.31197e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 93.20 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 1.98 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 1.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.05 Other | | 0.04149 | | | 3.60 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 265614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265614 -12.49633 -12.49633 11.883899 2.9323875 -2.1502451 34.869556 -12.49633 0 265700 -12.49702 -12.49702 0.057885919 0.63977583 -0.3570079 -0.10911017 -12.49702 0 265800 -12.497027 -12.497027 -0.029218398 -0.14113851 0.15080603 -0.097322712 -12.497027 0 265900 -12.497027 -12.497027 -0.01363545 -0.027596842 0.062251738 -0.075561247 -12.497027 0 266000 -12.497027 -12.497027 0.048697651 -0.00079714039 0.080576425 0.06631367 -12.497027 0 266100 -12.497027 -12.497027 -0.0010150213 -0.00027138912 -0.00025326063 -0.0025204141 -12.497027 0 266200 -12.497027 -12.497027 -5.4720171e-05 -0.00071078265 0.001241387 -0.00069476486 -12.497027 0 266300 -12.497027 -12.497027 0.0014061647 -0.00017728532 0.002726863 0.0016689165 -12.497027 0 266400 -12.497027 -12.497027 2.0482817e-05 1.0772306e-05 2.9886541e-05 2.0789606e-05 -12.497027 0 266500 -12.497027 -12.497027 1.2368819e-07 -7.6987217e-08 4.0755788e-07 4.0493894e-08 -12.497027 0 266600 -12.497027 -12.497027 6.6212222e-09 9.319106e-09 3.8668132e-09 6.6777473e-09 -12.497027 0 266670 -12.497027 -12.497027 -3.715018e-11 -4.8887868e-11 -3.014315e-10 2.3886883e-10 -12.497027 0 Loop time of 3.18015 on 1 procs for 1056 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4963299858 -12.4970273458 -12.4970273458 Force two-norm initial, final = 0.117263 1.64846e-12 Force max component initial, final = 0.114188 9.87502e-13 Final line search alpha, max atom move = 0.5 4.93751e-13 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0292 | 3.0292 | 3.0292 | 0.0 | 95.25 Neigh | 0.0074778 | 0.0074778 | 0.0074778 | 0.0 | 0.24 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 0.81 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.04 Other | | 0.1164 | | | 3.66 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 266670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266670 -12.487331 -12.487331 14.886563 1.9868084 -0.74633645 43.419217 -12.487331 0 266700 -12.488277 -12.488277 -0.41491064 -0.79458054 -0.41840109 -0.03175028 -12.488277 0 266800 -12.48836 -12.48836 0.070805197 0.071799179 0.10917545 0.031440965 -12.48836 0 266900 -12.488361 -12.488361 0.04310356 0.074724728 0.070298486 -0.015712534 -12.488361 0 267000 -12.488361 -12.488361 -0.011692317 -0.0054642917 -0.0025098554 -0.027102804 -12.488361 0 267100 -12.488361 -12.488361 -0.00085208541 -0.0010193686 -0.00024837505 -0.0012885126 -12.488361 0 267200 -12.488361 -12.488361 0.00016318844 0.0021976118 0.00033320991 -0.0020412564 -12.488361 0 267300 -12.488361 -12.488361 0.00014094274 0.00015561517 0.00017893096 8.8282083e-05 -12.488361 0 267374 -12.488361 -12.488361 5.2341355e-06 0.00051574692 -1.7081977e-05 -0.00048296253 -12.488361 0 Loop time of 1.93748 on 1 procs for 704 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 = -12.4873312915 -12.4883610962 -12.4883610962 Force two-norm initial, final = 0.145404 2.32246e-06 Force max component initial, final = 0.142241 1.6906e-06 Final line search alpha, max atom move = 1 1.6906e-06 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8319 | 1.8319 | 1.8319 | 0.0 | 94.55 Neigh | 0.013943 | 0.013943 | 0.013943 | 0.0 | 0.72 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 0.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.04 Other | | 0.07213 | | | 3.72 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 267374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267374 -12.478241 -12.478241 16.375075 1.499463 0.74424747 46.881515 -12.478241 0 267400 -12.479286 -12.479286 1.4291616 -3.5533775 2.718567 5.1222953 -12.479286 0 267500 -12.479403 -12.479403 -0.039213234 -0.047935279 -0.030986894 -0.038717528 -12.479403 0 267600 -12.479404 -12.479404 -0.074262671 -0.070783324 0.039382237 -0.19138693 -12.479404 0 267700 -12.479404 -12.479404 0.026250122 0.07087728 0.051938772 -0.044065688 -12.479404 0 267800 -12.479404 -12.479404 -0.0075129733 -0.00096258235 -0.014669747 -0.0069065909 -12.479404 0 267900 -12.479404 -12.479404 -5.1088204e-05 -5.856178e-05 6.2629144e-06 -0.00010096575 -12.479404 0 267931 -12.479404 -12.479404 4.0809651e-06 3.7569295e-06 1.3533056e-06 7.1326603e-06 -12.479404 0 Loop time of 1.68594 on 1 procs for 557 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 = -12.4782413189 -12.4794036912 -12.4794036912 Force two-norm initial, final = 0.156896 2.79972e-08 Force max component initial, final = 0.153659 2.3377e-08 Final line search alpha, max atom move = 1 2.3377e-08 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5756 | 1.5756 | 1.5756 | 0.0 | 93.46 Neigh | 0.016455 | 0.016455 | 0.016455 | 0.0 | 0.98 Comm | 0.030529 | 0.030529 | 0.030529 | 0.0 | 1.81 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.04 Other | | 0.06254 | | | 3.71 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 267931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267931 -12.46977 -12.46977 15.482297 -0.014465345 0.56614521 45.895211 -12.46977 0 268000 -12.470805 -12.470805 0.041123618 -1.448638 -0.40090886 1.9729177 -12.470805 0 268100 -12.470863 -12.470863 0.20052024 -0.59699271 0.89560267 0.30295076 -12.470863 0 268200 -12.470864 -12.470864 -0.14124648 -0.32155335 -0.067134528 -0.035051563 -12.470864 0 268300 -12.470864 -12.470864 -0.053300128 -0.091323721 -0.0085016743 -0.060074988 -12.470864 0 268400 -12.470865 -12.470865 0.018678001 0.01245849 0.030579703 0.012995809 -12.470865 0 268500 -12.470865 -12.470865 -0.024807996 0.0055811368 -0.080448164 0.00044303994 -12.470865 0 268600 -12.470865 -12.470865 8.5881313e-05 -0.0044457753 0.009549663 -0.0048462438 -12.470865 0 268700 -12.470865 -12.470865 -0.00011626007 -9.3432474e-05 -5.4597033e-05 -0.0002007507 -12.470865 0 268800 -12.470865 -12.470865 -6.5335296e-06 -3.3694298e-05 1.9381429e-05 -5.2877196e-06 -12.470865 0 268809 -12.470865 -12.470865 2.8520434e-06 -1.2194301e-05 5.3128884e-06 1.5437543e-05 -12.470865 0 Loop time of 2.43806 on 1 procs for 878 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 = -12.4697696917 -12.4708646318 -12.4708646318 Force two-norm initial, final = 0.153503 8.01863e-08 Force max component initial, final = 0.150511 5.06248e-08 Final line search alpha, max atom move = 1 5.06248e-08 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3074 | 2.3074 | 2.3074 | 0.0 | 94.64 Neigh | 0.023981 | 0.023981 | 0.023981 | 0.0 | 0.98 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 1.07 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.05 Other | | 0.07937 | | | 3.26 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 268809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268809 -12.462222 -12.462222 14.140185 -1.9286333 1.134452 43.214737 -12.462222 0 268900 -12.463164 -12.463164 0.30860419 -0.57081019 0.64777946 0.8488433 -12.463164 0 269000 -12.463167 -12.463167 0.22236752 0.32093367 0.1971765 0.14899238 -12.463167 0 269100 -12.463167 -12.463167 -0.092348426 -0.14659744 -0.082193591 -0.048254243 -12.463167 0 269200 -12.463167 -12.463167 0.0020679998 -0.0013626333 0.01797152 -0.010404888 -12.463167 0 269300 -12.463167 -12.463167 2.3428499e-05 0.00052927268 0.00029686816 -0.00075585534 -12.463167 0 269311 -12.463167 -12.463167 0.000274782 0.00038387178 9.2796655e-05 0.00034767756 -12.463167 0 Loop time of 1.31179 on 1 procs for 502 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 = -12.4622220444 -12.4631670804 -12.4631670804 Force two-norm initial, final = 0.144622 1.73538e-06 Force max component initial, final = 0.141799 1.26037e-06 Final line search alpha, max atom move = 1 1.26037e-06 Iterations, force evaluations = 502 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 94.68 Neigh | 0.013676 | 0.013676 | 0.013676 | 0.0 | 1.04 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 1.07 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.05 Other | | 0.04141 | | | 3.16 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 269311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269311 -12.455751 -12.455751 12.053451 -2.1168034 0.74985611 37.527301 -12.455751 0 269400 -12.45647 -12.45647 0.32539328 0.14735916 0.47442846 0.3543922 -12.45647 0 269500 -12.45648 -12.45648 -0.019050018 0.032138387 -0.06861921 -0.02066923 -12.45648 0 269600 -12.45648 -12.45648 -0.013175257 -0.01748642 -0.038748632 0.016709281 -12.45648 0 269700 -12.45648 -12.45648 0.00013871031 -0.00033439242 0.0003992895 0.00035123384 -12.45648 0 269800 -12.45648 -12.45648 -6.7451898e-06 1.9963094e-05 -2.1121715e-05 -1.9076949e-05 -12.45648 0 269815 -12.45648 -12.45648 -1.3333315e-05 -1.1720404e-05 -3.2805924e-05 4.526381e-06 -12.45648 0 Loop time of 1.04371 on 1 procs for 504 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4557505762 -12.4564804142 -12.4564804142 Force two-norm initial, final = 0.125724 1.85705e-07 Force max component initial, final = 0.123202 1.07747e-07 Final line search alpha, max atom move = 0.5 5.38733e-08 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98042 | 0.98042 | 0.98042 | 0.0 | 93.94 Neigh | 0.01296 | 0.01296 | 0.01296 | 0.0 | 1.24 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 1.21 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.03711 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 269815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269815 -12.450266 -12.450266 10.226511 -2.2011381 0.70590039 32.174772 -12.450266 0 269900 -12.450796 -12.450796 -0.39888211 -1.5398439 0.96815774 -0.62496015 -12.450796 0 270000 -12.450804 -12.450804 -0.16139638 -0.10648167 -0.20704132 -0.17066614 -12.450804 0 270100 -12.450805 -12.450805 -0.054534857 0.0071601651 -0.062648392 -0.10811634 -12.450805 0 270200 -12.450805 -12.450805 -0.0003300291 0.18184038 0.016427315 -0.19925778 -12.450805 0 270300 -12.450806 -12.450806 0.038789796 0.018986413 0.041535758 0.055847218 -12.450806 0 270400 -12.450806 -12.450806 -0.0040211717 -0.019402099 -0.0027768571 0.010115441 -12.450806 0 270500 -12.450806 -12.450806 -0.0014785913 -0.00033697434 -0.00061206699 -0.0034867324 -12.450806 0 270524 -12.450806 -12.450806 1.4563108e-06 -0.00017988795 -0.00045722615 0.00064148304 -12.450806 0 Loop time of 2.32109 on 1 procs for 709 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 = -12.4502658608 -12.4508055798 -12.4508055798 Force two-norm initial, final = 0.107877 2.97319e-06 Force max component initial, final = 0.105679 2.10695e-06 Final line search alpha, max atom move = 1 2.10695e-06 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2291 | 2.2291 | 2.2291 | 0.0 | 96.03 Neigh | 0.0078959 | 0.0078959 | 0.0078959 | 0.0 | 0.34 Comm | 0.017364 | 0.017364 | 0.017364 | 0.0 | 0.75 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.04 Other | | 0.06581 | | | 2.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 270524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270524 -12.445791 -12.445791 7.6940541 -2.6555703 0.1692491 25.568483 -12.445791 0 270600 -12.446143 -12.446143 0.57985591 -0.11750397 0.3464157 1.510656 -12.446143 0 270700 -12.446148 -12.446148 -0.095193243 -0.083760422 -0.2446817 0.042862391 -12.446148 0 270800 -12.446148 -12.446148 0.082674519 0.07642636 -0.010157742 0.18175494 -12.446148 0 270900 -12.446148 -12.446148 0.015806866 -0.019550871 0.036541755 0.030429713 -12.446148 0 271000 -12.446148 -12.446148 0.0029161966 -0.0081688912 0.023363806 -0.0064463254 -12.446148 0 271100 -12.446148 -12.446148 -0.023564887 -0.040983038 -0.015580256 -0.014131366 -12.446148 0 271200 -12.446148 -12.446148 0.013684824 0.017339881 0.0094515246 0.014263066 -12.446148 0 271300 -12.446148 -12.446148 0.0034557596 0.0053417441 0.0011414427 0.003884092 -12.446148 0 271400 -12.446148 -12.446148 -0.00042252591 0.00060711166 -0.0017919223 -8.2767042e-05 -12.446148 0 271500 -12.446148 -12.446148 -0.0006780702 1.4553605e-05 -0.0004781172 -0.001570647 -12.446148 0 271600 -12.446148 -12.446148 -0.001465159 -0.0020826783 -0.00039071314 -0.0019220855 -12.446148 0 271700 -12.446148 -12.446148 -1.1498231e-05 -3.4118631e-05 2.3403103e-05 -2.3779165e-05 -12.446148 0 271800 -12.446148 -12.446148 -9.9103227e-07 -4.2238985e-07 -1.2345784e-06 -1.3161286e-06 -12.446148 0 271866 -12.446148 -12.446148 -3.5157401e-08 -6.5448878e-08 6.9388954e-09 -4.6962221e-08 -12.446148 0 Loop time of 2.93674 on 1 procs for 1342 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 = -12.4457910125 -12.4461480333 -12.4461480333 Force two-norm initial, final = 0.086053 4.11494e-10 Force max component initial, final = 0.0840151 2.15137e-10 Final line search alpha, max atom move = 1 2.15137e-10 Iterations, force evaluations = 1342 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7687 | 2.7687 | 2.7687 | 0.0 | 94.28 Neigh | 0.0091605 | 0.0091605 | 0.0091605 | 0.0 | 0.31 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 1.13 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.05 Other | | 0.1237 | | | 4.21 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271866 -12.442261 -12.442261 6.5836919 -1.7900818 0.4740335 21.067124 -12.442261 0 271900 -12.442484 -12.442484 -0.11149024 -0.75537006 1.125664 -0.70476469 -12.442484 0 272000 -12.442495 -12.442495 -0.10294843 -0.44043258 0.097680951 0.033906351 -12.442495 0 272100 -12.442495 -12.442495 -0.076674272 -0.041477684 -0.033615605 -0.15492953 -12.442495 0 272200 -12.442496 -12.442496 -0.13189599 -0.17688331 -0.064172683 -0.15463198 -12.442496 0 272300 -12.442497 -12.442497 -0.0015095018 0.004250768 -0.0084705928 -0.0003086806 -12.442497 0 272400 -12.442497 -12.442497 -0.0012112226 -0.0062125947 0.0024563998 0.00012252711 -12.442497 0 272500 -12.442497 -12.442497 -2.0958709e-05 -0.00021266109 0.00016113633 -1.1351361e-05 -12.442497 0 272600 -12.442497 -12.442497 -1.6497134e-05 -3.6233336e-05 -3.2130892e-05 1.8872826e-05 -12.442497 0 272676 -12.442497 -12.442497 1.1890168e-06 -8.9880184e-06 -2.0489373e-06 1.4604006e-05 -12.442497 0 Loop time of 1.74432 on 1 procs for 810 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 = -12.4422606111 -12.4424970596 -12.4424970596 Force two-norm initial, final = 0.0707306 9.0156e-08 Force max component initial, final = 0.0692467 4.80028e-08 Final line search alpha, max atom move = 1 4.80028e-08 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6309 | 1.6309 | 1.6309 | 0.0 | 93.50 Neigh | 0.0073853 | 0.0073853 | 0.0073853 | 0.0 | 0.42 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 1.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.05 Other | | 0.08538 | | | 4.89 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 272676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272676 -12.439655 -12.439655 4.8609481 -1.4032318 0.35004895 15.636027 -12.439655 0 272700 -12.439774 -12.439774 -0.31921917 -0.26214631 -0.73833745 0.042826247 -12.439774 0 272800 -12.439785 -12.439785 -0.075856629 -0.268797 -0.0099956941 0.051222806 -12.439785 0 272900 -12.439787 -12.439787 0.063811164 -0.025454689 0.17521268 0.041675502 -12.439787 0 273000 -12.439787 -12.439787 -0.015549152 -0.0081000344 0.045533398 -0.08408082 -12.439787 0 273100 -12.439787 -12.439787 -0.0013595399 0.00042762618 0.00069274229 -0.0051989882 -12.439787 0 273200 -12.439787 -12.439787 -0.002791491 0.008113545 -0.011225479 -0.0052625388 -12.439787 0 273300 -12.439787 -12.439787 -0.00069984987 -0.00094288272 -0.0015949938 0.00043832696 -12.439787 0 273400 -12.439787 -12.439787 -8.9231352e-05 -0.00016032638 0.00022882235 -0.00033619003 -12.439787 0 273500 -12.439787 -12.439787 0.00010006439 2.5376457e-05 0.0001300986 0.0001447181 -12.439787 0 273564 -12.439787 -12.439787 5.0931232e-07 2.3228207e-06 4.9996987e-06 -5.7945824e-06 -12.439787 0 Loop time of 3.03216 on 1 procs for 888 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 = -12.4396549284 -12.439787072 -12.439787072 Force two-norm initial, final = 0.0525198 3.96215e-08 Force max component initial, final = 0.0514094 1.9052e-08 Final line search alpha, max atom move = 1 1.9052e-08 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9127 | 2.9127 | 2.9127 | 0.0 | 96.06 Neigh | 0.0050642 | 0.0050642 | 0.0050642 | 0.0 | 0.17 Comm | 0.022997 | 0.022997 | 0.022997 | 0.0 | 0.76 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.09014 | | | 2.97 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 273564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273564 -12.437923 -12.437923 3.2136844 -0.95766489 0.22467687 10.374041 -12.437923 0 273600 -12.437979 -12.437979 0.80737361 0.95960453 0.096724945 1.3657913 -12.437979 0 273700 -12.437982 -12.437982 0.021701828 0.067373459 0.0030402061 -0.0053081804 -12.437982 0 273800 -12.437982 -12.437982 -0.0014000206 -0.0067930671 -0.00069650631 0.0032895115 -12.437982 0 273900 -12.437982 -12.437982 -0.00018774859 -0.00065383671 0.00079273239 -0.00070214146 -12.437982 0 274000 -12.437982 -12.437982 -1.7139525e-05 -3.9959194e-05 7.9286655e-06 -1.9388046e-05 -12.437982 0 274100 -12.437982 -12.437982 6.8000084e-05 1.5876729e-05 0.00012419186 6.3931663e-05 -12.437982 0 274200 -12.437982 -12.437982 7.4467792e-07 6.7426501e-06 -5.8391845e-06 1.3305682e-06 -12.437982 0 274267 -12.437982 -12.437982 2.325699e-08 -1.2712552e-08 7.5700865e-08 6.7826564e-09 -12.437982 0 Loop time of 2.37374 on 1 procs for 703 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 = -12.4379232126 -12.4379823126 -12.4379823126 Force two-norm initial, final = 0.0348542 3.98544e-10 Force max component initial, final = 0.0341159 2.48982e-10 Final line search alpha, max atom move = 1 2.48982e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2955 | 2.2955 | 2.2955 | 0.0 | 96.70 Neigh | 0.0030794 | 0.0030794 | 0.0030794 | 0.0 | 0.13 Comm | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.03 Other | | 0.05646 | | | 2.38 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274267 -12.437041 -12.437041 1.6341352 -0.48378438 0.10117501 5.2850149 -12.437041 0 274300 -12.437055 -12.437055 -0.04011632 0.06933802 0.054032825 -0.24371981 -12.437055 0 274400 -12.437056 -12.437056 0.00095376739 -0.00071870066 0.0016710075 0.0019089953 -12.437056 0 274500 -12.437056 -12.437056 -0.0039136131 -0.0028925661 -0.0052525959 -0.0035956771 -12.437056 0 274600 -12.437056 -12.437056 0.0019802761 0.0014772791 0.0044008164 6.2732597e-05 -12.437056 0 274700 -12.437056 -12.437056 -7.2987129e-05 -0.00012975855 8.9317859e-05 -0.0001785207 -12.437056 0 274800 -12.437056 -12.437056 -1.551163e-06 4.9084198e-06 -2.1675967e-06 -7.3943119e-06 -12.437056 0 274900 -12.437056 -12.437056 5.8561677e-07 2.6353566e-06 -9.318006e-08 -7.8532619e-07 -12.437056 0 275000 -12.437056 -12.437056 3.3319839e-08 -2.7950775e-08 8.6068525e-08 4.1841768e-08 -12.437056 0 275035 -12.437056 -12.437056 -4.1823681e-08 -5.196038e-08 -3.1615439e-08 -4.1895225e-08 -12.437056 0 Loop time of 1.79967 on 1 procs for 768 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4370406506 -12.437056255 -12.437056255 Force two-norm initial, final = 0.017755 2.46251e-10 Force max component initial, final = 0.0173827 1.70914e-10 Final line search alpha, max atom move = 1 1.70914e-10 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7165 | 1.7165 | 1.7165 | 0.0 | 95.38 Neigh | 0.0023503 | 0.0023503 | 0.0023503 | 0.0 | 0.13 Comm | 0.019128 | 0.019128 | 0.019128 | 0.0 | 1.06 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.06068 | | | 3.37 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275035 -12.436994 -12.436994 0.10974262 -0.0054105689 -0.019237978 0.3538764 -12.436994 0 275100 -12.436994 -12.436994 -0.0043269326 -0.011285953 -0.0063251702 0.0046303254 -12.436994 0 275200 -12.436994 -12.436994 0.0009957075 0.0014312205 0.001253648 0.00030225397 -12.436994 0 275300 -12.436994 -12.436994 -3.6375887e-05 -3.3561853e-05 -4.3765267e-05 -3.180054e-05 -12.436994 0 275390 -12.436994 -12.436994 -1.9212301e-10 4.3010363e-08 -4.5997727e-08 2.4109949e-09 -12.436994 0 Loop time of 1.39687 on 1 procs for 355 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4369943857 -12.4369944576 -12.4369944576 Force two-norm initial, final = 0.00118604 4.78088e-10 Force max component initial, final = 0.00116401 1.51301e-10 Final line search alpha, max atom move = 0.5 7.56507e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 2.07 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.03 Other | | 0.0859 | | | 6.15 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275390 -12.437784 -12.437784 -1.3735846 0.45757615 -0.13628446 -4.4420456 -12.437784 0 275400 -12.437792 -12.437792 0.68765621 -0.96020805 0.83414302 2.1890337 -12.437792 0 275500 -12.437796 -12.437796 -0.022811524 -0.033599114 -0.005003943 -0.029831515 -12.437796 0 275600 -12.437796 -12.437796 0.018355185 0.010213657 0.016194424 0.028657474 -12.437796 0 275700 -12.437796 -12.437796 -0.00072600838 -0.00079068577 -0.00087277006 -0.00051456932 -12.437796 0 275800 -12.437796 -12.437796 0.00013421309 0.00018328939 9.0592321e-05 0.00012875756 -12.437796 0 275900 -12.437796 -12.437796 -4.7736377e-05 -5.2166364e-05 5.420492e-07 -9.1584817e-05 -12.437796 0 276000 -12.437796 -12.437796 3.2413284e-06 4.4238159e-06 1.9613617e-06 3.3388075e-06 -12.437796 0 276094 -12.437796 -12.437796 2.203367e-08 3.8601193e-08 5.4355308e-09 2.2064285e-08 -12.437796 0 Loop time of 2.22025 on 1 procs for 704 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4377843245 -12.437795737 -12.437795737 Force two-norm initial, final = 0.0149427 5.67718e-10 Force max component initial, final = 0.0146113 1.31378e-10 Final line search alpha, max atom move = 0.5 6.56889e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1216 | 2.1216 | 2.1216 | 0.0 | 95.56 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.03 Other | | 0.07962 | | | 3.59 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 276094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276094 -12.439423 -12.439423 -2.8294278 0.88709658 -0.24977574 -9.1256043 -12.439423 0 276100 -12.439456 -12.439456 -1.1497286 -1.4223196 -0.43603798 -1.5908283 -12.439456 0 276200 -12.439472 -12.439472 -0.16508393 -0.026906669 -0.34087317 -0.12747194 -12.439472 0 276300 -12.439472 -12.439472 0.0050038036 0.012415928 -0.019094424 0.021689907 -12.439472 0 276400 -12.439472 -12.439472 0.016876919 0.010892451 0.0076388282 0.032099477 -12.439472 0 276500 -12.439472 -12.439472 0.0052291624 -0.003111277 0.012803112 0.0059956519 -12.439472 0 276600 -12.439472 -12.439472 -2.825136e-05 -3.7391991e-05 -3.5727512e-05 -1.1634576e-05 -12.439472 0 276626 -12.439472 -12.439472 3.3633811e-05 4.6841215e-05 6.8390401e-05 -1.4330184e-05 -12.439472 0 Loop time of 2.12171 on 1 procs for 532 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 = -12.4394231082 -12.4394722329 -12.4394722329 Force two-norm initial, final = 0.030678 2.88535e-07 Force max component initial, final = 0.0300151 2.24916e-07 Final line search alpha, max atom move = 1 2.24916e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0062 | 2.0062 | 2.0062 | 0.0 | 94.56 Neigh | 0.019818 | 0.019818 | 0.019818 | 0.0 | 0.93 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 0.65 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.03 Other | | 0.08099 | | | 3.82 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 276626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276626 -12.441935 -12.441935 -4.2691238 1.2649972 -0.35880864 -13.71356 -12.441935 0 276700 -12.442047 -12.442047 -0.14445587 0.17001505 -0.67687058 0.073487923 -12.442047 0 276800 -12.442048 -12.442048 -0.0092847888 0.017295171 0.015415253 -0.060564791 -12.442048 0 276900 -12.442048 -12.442048 0.024719283 -0.094069376 0.098862959 0.069364267 -12.442048 0 277000 -12.442048 -12.442048 -0.0015116924 0.033239724 0.019225684 -0.057000486 -12.442048 0 277100 -12.442048 -12.442048 0.0040429503 0.0066228126 0.0053929927 0.00011304571 -12.442048 0 277200 -12.442048 -12.442048 0.0057546491 0.0041430489 0.0058414762 0.0072794222 -12.442048 0 277300 -12.442048 -12.442048 0.00088173081 -0.00023383508 -0.0018531481 0.0047321756 -12.442048 0 277400 -12.442048 -12.442048 -0.0012260474 -0.0036868936 0.00016341106 -0.00015465954 -12.442048 0 277454 -12.442048 -12.442048 -6.4567474e-05 6.9458365e-06 -0.0002318712 3.1222939e-05 -12.442048 0 Loop time of 2.37174 on 1 procs for 828 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 = -12.4419352052 -12.4420484029 -12.4420484029 Force two-norm initial, final = 0.0460785 1.24661e-06 Force max component initial, final = 0.0450994 7.62408e-07 Final line search alpha, max atom move = 1 7.62408e-07 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2331 | 2.2331 | 2.2331 | 0.0 | 94.16 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 0.67 Comm | 0.041565 | 0.041565 | 0.041565 | 0.0 | 1.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.08012 | | | 3.38 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 277454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277454 -12.445355 -12.445355 -5.6999106 1.5709489 -0.46146948 -18.209211 -12.445355 0 277500 -12.445542 -12.445542 0.10037232 -0.23615026 -0.53681183 1.074079 -12.445542 0 277600 -12.445553 -12.445553 0.24122562 -0.2033954 0.031195333 0.89587692 -12.445553 0 277700 -12.445558 -12.445558 0.039272175 0.081556717 -0.030733758 0.066993565 -12.445558 0 277800 -12.445558 -12.445558 0.0001031134 -0.013180681 0.0076413735 0.0058486472 -12.445558 0 277900 -12.445558 -12.445558 0.0012535181 0.0020820156 0.0021308201 -0.00045228134 -12.445558 0 278000 -12.445558 -12.445558 -0.00022494246 0.00035024355 0.00050418689 -0.0015292578 -12.445558 0 278100 -12.445558 -12.445558 -0.00012989348 -9.8767551e-05 -0.00011145189 -0.00017946099 -12.445558 0 278160 -12.445558 -12.445558 -2.5485859e-07 -4.8864487e-07 -8.223112e-08 -1.9369979e-07 -12.445558 0 Loop time of 1.54898 on 1 procs for 706 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.445354655 -12.445558459 -12.445558459 Force two-norm initial, final = 0.0611498 4.80152e-08 Force max component initial, final = 0.0598719 1.08816e-08 Final line search alpha, max atom move = 0.5 5.44081e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 93.29 Neigh | 0.026564 | 0.026564 | 0.026564 | 0.0 | 1.71 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 1.30 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.05 Other | | 0.05628 | | | 3.63 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 278160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278160 -12.44974 -12.44974 -6.4556501 2.6442241 -0.41835322 -21.592821 -12.44974 0 278200 -12.450022 -12.450022 0.41597774 1.518336 -2.5970526 2.3266498 -12.450022 0 278300 -12.450045 -12.450045 -0.18657651 -0.6833856 0.10496421 0.018691851 -12.450045 0 278400 -12.450045 -12.450045 0.002979375 0.012177851 0.0029079207 -0.0061476468 -12.450045 0 278500 -12.450045 -12.450045 -0.00043469907 -0.013618863 0.00077485951 0.011539906 -12.450045 0 278600 -12.450045 -12.450045 -7.2820194e-05 0.00024005219 0.000147638 -0.00060615077 -12.450045 0 278700 -12.450045 -12.450045 0.0013206006 0.0013103849 0.0014292808 0.001222136 -12.450045 0 278800 -12.450045 -12.450045 8.6419294e-06 -3.8963806e-06 -2.6807669e-06 3.2502936e-05 -12.450045 0 278866 -12.450045 -12.450045 -1.5456087e-08 7.1038081e-07 -4.2193017e-07 -3.348189e-07 -12.450045 0 Loop time of 1.56054 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.449739623 -12.4500454947 -12.4500454947 Force two-norm initial, final = 0.0728473 5.36719e-08 Force max component initial, final = 0.0709779 1.11015e-08 Final line search alpha, max atom move = 0.5 5.55076e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 92.16 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 0.66 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 2.20 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.07673 | | | 4.92 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 278866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278866 -12.455116 -12.455116 -8.531694 1.8300464 -0.62863292 -26.796495 -12.455116 0 278900 -12.45554 -12.45554 0.50334437 0.51917604 0.54990885 0.44094822 -12.45554 0 279000 -12.455577 -12.455577 0.089761102 0.025350648 0.13196707 0.11196559 -12.455577 0 279100 -12.455577 -12.455577 -0.020592383 -0.0182355 -0.02498719 -0.018554459 -12.455577 0 279200 -12.455577 -12.455577 -0.031305865 -0.018887362 -0.051629248 -0.023400986 -12.455577 0 279300 -12.455577 -12.455577 -0.0006241182 -4.1057274e-05 0.0010800084 -0.0029113058 -12.455577 0 279400 -12.455577 -12.455577 0.00095295897 0.0014589465 0.0012074532 0.00019247725 -12.455577 0 279500 -12.455577 -12.455577 0.00046850004 -0.00046187812 8.7024736e-05 0.0017803535 -12.455577 0 279585 -12.455577 -12.455577 -1.395062e-07 2.0673626e-05 1.1665607e-05 -3.2757751e-05 -12.455577 0 Loop time of 1.49562 on 1 procs for 719 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4551162002 -12.455577438 -12.455577438 Force two-norm initial, final = 0.0898513 2.53604e-07 Force max component initial, final = 0.0880551 1.07645e-07 Final line search alpha, max atom move = 0.5 5.38224e-08 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4082 | 1.4082 | 1.4082 | 0.0 | 94.16 Neigh | 0.011756 | 0.011756 | 0.011756 | 0.0 | 0.79 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 1.26 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.05577 | | | 3.73 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279585 -12.4615 -12.4615 -9.8690072 1.7498026 -0.65803784 -30.698786 -12.4615 0 279600 -12.462017 -12.462017 3.1675333 -2.4481639 13.087447 -1.1366831 -12.462017 0 279700 -12.462105 -12.462105 -0.094464262 0.16659324 0.052085379 -0.50207141 -12.462105 0 279800 -12.462119 -12.462119 -0.007503977 -0.049445705 -0.0074563531 0.034390127 -12.462119 0 279900 -12.462119 -12.462119 0.043429116 0.042398583 0.0042204174 0.083668347 -12.462119 0 280000 -12.462119 -12.462119 -0.0004553705 -2.7283383e-05 -0.00084246628 -0.00049636183 -12.462119 0 Loop time of 1.18008 on 1 procs for 415 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4614998624 -12.4621194468 -12.4621194468 Force two-norm initial, final = 0.102859 4.15704e-06 Force max component initial, final = 0.100838 2.76615e-06 Final line search alpha, max atom move = 1 2.76615e-06 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 92.64 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.00 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 1.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.04 Other | | 0.05076 | | | 4.30 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 280000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280000 -12.468905 -12.468905 -10.776743 2.0731657 -0.420358 -33.983038 -12.468905 0 280100 -12.46968 -12.46968 0.85284213 -0.6243547 1.60227 1.5806111 -12.46968 0 280200 -12.469698 -12.469698 -0.062259694 0.081247296 -0.14472972 -0.12329666 -12.469698 0 280300 -12.4697 -12.4697 -0.13811843 -0.23733316 -0.015810636 -0.16121149 -12.4697 0 280400 -12.4697 -12.4697 0.015147287 0.03139949 0.023267595 -0.0092252235 -12.4697 0 280500 -12.4697 -12.4697 0.0011270457 0.0021415523 0.0023650206 -0.0011254357 -12.4697 0 280600 -12.4697 -12.4697 8.6686117e-05 0.00014091062 0.0001092444 9.9033312e-06 -12.4697 0 280700 -12.4697 -12.4697 1.5343253e-05 2.4886613e-05 3.3440739e-05 -1.2297592e-05 -12.4697 0 280706 -12.4697 -12.4697 -1.1812479e-09 -6.1223549e-07 5.4909532e-07 5.9596424e-08 -12.4697 0 Loop time of 1.64318 on 1 procs for 706 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.46890503 -12.4696999268 -12.4696999268 Force two-norm initial, final = 0.113866 2.37878e-08 Force max component initial, final = 0.111574 5.46317e-09 Final line search alpha, max atom move = 0.5 2.73159e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5291 | 1.5291 | 1.5291 | 0.0 | 93.06 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 1.13 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 1.16 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.07546 | | | 4.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 280706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280706 -12.477276 -12.477276 -11.815527 0.92312278 -0.46671994 -35.902984 -12.477276 0 280800 -12.47818 -12.47818 -0.34049203 -0.27392102 -0.18039167 -0.56716341 -12.47818 0 280900 -12.478182 -12.478182 0.0010332939 -0.009928523 -0.090447047 0.10347545 -12.478182 0 281000 -12.478182 -12.478182 -0.0012795401 0.010253287 0.0034534706 -0.017545378 -12.478182 0 281100 -12.478182 -12.478182 0.00047940672 0.0014988835 -2.319568e-05 -3.746765e-05 -12.478182 0 281200 -12.478182 -12.478182 7.6574512e-05 0.00041474359 -0.00012735856 -5.7661497e-05 -12.478182 0 281300 -12.478182 -12.478182 -4.7188757e-06 -2.1323461e-06 -5.1857259e-06 -6.8385551e-06 -12.478182 0 281400 -12.478182 -12.478182 6.2056747e-09 1.6488281e-09 1.0526745e-08 6.4414515e-09 -12.478182 0 281463 -12.478182 -12.478182 6.1928416e-10 2.3496823e-09 6.9305147e-10 -1.1848813e-09 -12.478182 0 Loop time of 2.24834 on 1 procs for 757 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4772760446 -12.4781816638 -12.4781816638 Force two-norm initial, final = 0.120205 1.14514e-11 Force max component initial, final = 0.117816 7.70564e-12 Final line search alpha, max atom move = 0.5 3.85282e-12 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1373 | 2.1373 | 2.1373 | 0.0 | 95.06 Neigh | 0.018095 | 0.018095 | 0.018095 | 0.0 | 0.80 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 0.90 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.04 Other | | 0.07178 | | | 3.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 281463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281463 -12.486228 -12.486228 -13.681777 -1.4285276 -0.87571051 -38.741092 -12.486228 0 281500 -12.487171 -12.487171 -0.73300835 -1.5812198 4.0574224 -4.6752277 -12.487171 0 281600 -12.487249 -12.487249 -0.049084077 -0.28746535 0.10876578 0.031447341 -12.487249 0 281700 -12.48725 -12.48725 0.029086331 -0.025883761 0.042901669 0.070241085 -12.48725 0 281800 -12.48725 -12.48725 -0.1233228 -0.10857706 -0.18012411 -0.081267237 -12.48725 0 281900 -12.48725 -12.48725 -0.0041026138 -0.0048815803 -0.0083338969 0.00090763575 -12.48725 0 282000 -12.48725 -12.48725 -7.6028193e-07 -4.0519951e-07 -6.0626112e-07 -1.2693852e-06 -12.48725 0 282015 -12.48725 -12.48725 6.1075699e-07 -1.2416888e-06 -2.8353056e-06 5.9092653e-06 -12.48725 0 Loop time of 1.90967 on 1 procs for 552 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 = -12.4862284056 -12.4872501843 -12.4872501843 Force two-norm initial, final = 0.129583 2.19263e-08 Force max component initial, final = 0.127062 1.93819e-08 Final line search alpha, max atom move = 1 1.93819e-08 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7214 | 1.7214 | 1.7214 | 0.0 | 90.14 Neigh | 0.017593 | 0.017593 | 0.017593 | 0.0 | 0.92 Comm | 0.066625 | 0.066625 | 0.066625 | 0.0 | 3.49 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.0036137 | 0.0036137 | 0.0036137 | 0.0 | 0.19 Other | | 0.1003 | | | 5.25 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 282015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282015 -12.495254 -12.495254 -12.737133 -2.2729711 0.38047889 -36.318906 -12.495254 0 282100 -12.496158 -12.496158 -0.42509358 -0.5397017 -1.2915365 0.5559575 -12.496158 0 282200 -12.496183 -12.496183 -0.044984197 -0.085573453 0.0025017059 -0.051880844 -12.496183 0 282300 -12.496183 -12.496183 0.058671725 0.0062896405 0.11562643 0.054099105 -12.496183 0 282400 -12.496183 -12.496183 0.00035851556 -0.0035357744 0.0025669324 0.0020443886 -12.496183 0 282500 -12.496183 -12.496183 -0.0016100546 -0.0010127142 -0.00058833308 -0.0032291167 -12.496183 0 282600 -12.496183 -12.496183 0.00033855634 -0.00082244452 -0.00039625231 0.0022343659 -12.496183 0 282663 -12.496183 -12.496183 0.0006027675 0.00065231622 0.00068820919 0.00046777711 -12.496183 0 Loop time of 1.28358 on 1 procs for 648 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 = -12.4952544049 -12.4961833144 -12.4961833144 Force two-norm initial, final = 0.121694 3.47023e-06 Force max component initial, final = 0.119049 2.25476e-06 Final line search alpha, max atom move = 1 2.25476e-06 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 93.42 Neigh | 0.018656 | 0.018656 | 0.018656 | 0.0 | 1.45 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 1.28 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.05 Other | | 0.04862 | | | 3.79 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 282663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282663 -12.50324 -12.50324 -10.481756 -2.1631528 1.6099027 -30.892018 -12.50324 0 282700 -12.503857 -12.503857 -0.079062138 -0.19650741 0.18075843 -0.22143743 -12.503857 0 282800 -12.503905 -12.503905 -0.3561572 -1.0041762 -0.013414658 -0.050880789 -12.503905 0 282900 -12.503911 -12.503911 -0.3269997 -0.37767563 -0.44748888 -0.15583458 -12.503911 0 283000 -12.503912 -12.503912 -0.022309638 0.206052 -0.25314011 -0.019840803 -12.503912 0 283100 -12.503913 -12.503913 0.071885449 0.08876908 0.11869213 0.0081951381 -12.503913 0 283200 -12.503913 -12.503913 0.017029157 -0.0038098184 0.055679014 -0.00078172367 -12.503913 0 283300 -12.503913 -12.503913 -0.00021700826 -0.0013919871 -0.00062515335 0.0013661156 -12.503913 0 283350 -12.503913 -12.503913 -0.00014126023 -0.00014940524 -2.6243077e-05 -0.00024813238 -12.503913 0 Loop time of 2.28389 on 1 procs for 687 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 = -12.5032402351 -12.5039132234 -12.5039132234 Force two-norm initial, final = 0.103698 1.12069e-06 Force max component initial, final = 0.101208 8.13007e-07 Final line search alpha, max atom move = 1 8.13007e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1697 | 2.1697 | 2.1697 | 0.0 | 95.00 Neigh | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.73 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 0.81 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.04 Other | | 0.07817 | | | 3.42 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 283350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283350 -12.508962 -12.508962 -7.6869402 -4.4996317 2.9450514 -21.50624 -12.508962 0 283400 -12.50927 -12.50927 -0.016638572 0.79266612 1.9431172 -2.7856991 -12.50927 0 283500 -12.509282 -12.509282 0.071857255 -0.092123936 0.1501118 0.1575839 -12.509282 0 283600 -12.509283 -12.509283 0.10193865 0.037385399 0.09896107 0.16946948 -12.509283 0 283700 -12.509283 -12.509283 0.020140341 0.013719195 0.098412552 -0.051710725 -12.509283 0 283800 -12.509283 -12.509283 -0.012053301 -0.0048107369 -0.025437866 -0.0059112994 -12.509283 0 283900 -12.509283 -12.509283 -0.00027745507 -0.0015330892 0.0007113978 -1.0673775e-05 -12.509283 0 284000 -12.509283 -12.509283 -7.4253984e-05 -5.4492587e-05 -6.2021724e-05 -0.00010624764 -12.509283 0 284073 -12.509283 -12.509283 -3.3536458e-06 -1.101633e-05 6.8978664e-06 -5.9424737e-06 -12.509283 0 Loop time of 1.60394 on 1 procs for 723 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.508962098 -12.5092831502 -12.5092831502 Force two-norm initial, final = 0.0740623 8.61654e-08 Force max component initial, final = 0.0704297 3.60668e-08 Final line search alpha, max atom move = 0.5 1.80334e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 92.41 Neigh | 0.028415 | 0.028415 | 0.028415 | 0.0 | 1.77 Comm | 0.018134 | 0.018134 | 0.018134 | 0.0 | 1.13 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.05 Other | | 0.07429 | | | 4.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284073 -12.511343 -12.511343 -3.1720005 -5.761148 4.6529789 -8.4078324 -12.511343 0 284100 -12.511384 -12.511384 0.14888361 -1.5989695 1.3771147 0.66850567 -12.511384 0 284200 -12.511397 -12.511397 -0.020994883 0.67424637 -0.51655401 -0.22067702 -12.511397 0 284300 -12.511399 -12.511399 -0.17906622 -0.37539305 -0.34402765 0.18222204 -12.511399 0 284400 -12.5114 -12.5114 0.019278072 -0.06635086 0.0016713678 0.12251371 -12.5114 0 284500 -12.5114 -12.5114 -0.0069868044 -0.0097418117 -0.0083274405 -0.002891161 -12.5114 0 284600 -12.5114 -12.5114 0.006871231 -0.00015698075 0.010644446 0.010126227 -12.5114 0 284700 -12.5114 -12.5114 0.00059397865 0.00095879754 -0.0012657554 0.0020888938 -12.5114 0 284784 -12.5114 -12.5114 -2.0174612e-07 -1.8413706e-05 4.3781982e-05 -2.5973514e-05 -12.5114 0 Loop time of 1.354 on 1 procs for 711 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 = -12.5113428752 -12.5113999028 -12.5113999028 Force two-norm initial, final = 0.0371331 4.19057e-07 Force max component initial, final = 0.0275267 1.43301e-07 Final line search alpha, max atom move = 0.5 7.16503e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2791 | 1.2791 | 1.2791 | 0.0 | 94.47 Neigh | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 0.18 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 1.27 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.05427 | | | 4.01 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 284784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284784 -12.510161 -12.510161 1.7742034 -6.5161587 6.2092322 5.6295368 -12.510161 0 284800 -12.510182 -12.510182 0.96964926 1.2475086 2.4569334 -0.79549416 -12.510182 0 284900 -12.510184 -12.510184 0.017544954 -0.16578703 0.13298245 0.085439441 -12.510184 0 285000 -12.510185 -12.510185 -0.0010413302 0.0028371404 -0.0070827727 0.0011216417 -12.510185 0 285100 -12.510185 -12.510185 -0.00084947324 -0.0030255945 0.0022059611 -0.0017287863 -12.510185 0 285200 -12.510185 -12.510185 -0.00042701185 -0.00064722303 -0.00049253687 -0.00014127564 -12.510185 0 285300 -12.510185 -12.510185 5.939138e-05 4.6280706e-05 0.00010650634 2.5387092e-05 -12.510185 0 285400 -12.510185 -12.510185 -2.6885564e-06 -2.101118e-06 -3.9387242e-06 -2.0258268e-06 -12.510185 0 285496 -12.510185 -12.510185 9.7527949e-09 9.5916031e-09 1.0085971e-08 9.5808107e-09 -12.510185 0 Loop time of 2.15595 on 1 procs for 712 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5101607064 -12.5101845298 -12.5101845298 Force two-norm initial, final = 0.0349705 1.01485e-10 Force max component initial, final = 0.0213304 3.30132e-11 Final line search alpha, max atom move = 0.5 1.65066e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0626 | 2.0626 | 2.0626 | 0.0 | 95.67 Neigh | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.06 Comm | 0.018715 | 0.018715 | 0.018715 | 0.0 | 0.87 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.04 Other | | 0.07228 | | | 3.35 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 285496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285496 -12.506219 -12.506219 5.880832 -6.628997 7.10586 17.165633 -12.506219 0 285500 -12.506241 -12.506241 -8.0237696 -13.524914 -11.671092 1.1246971 -12.506241 0 285600 -12.506421 -12.506421 -0.20001734 -0.11664104 -0.11000135 -0.37340963 -12.506421 0 285700 -12.506421 -12.506421 -0.020081913 -0.0088234308 -0.02890562 -0.02251669 -12.506421 0 285800 -12.506421 -12.506421 0.019948474 0.0014885427 0.00097636095 0.057380518 -12.506421 0 285900 -12.506421 -12.506421 -8.3634442e-05 -0.00038541137 -0.00022194379 0.00035645184 -12.506421 0 286000 -12.506421 -12.506421 4.9800211e-05 0.00012104249 9.8958731e-06 1.846227e-05 -12.506421 0 286020 -12.506421 -12.506421 0.0003258338 0.00038641241 0.00021262836 0.00037846062 -12.506421 0 Loop time of 1.48847 on 1 procs for 524 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 = -12.5062186311 -12.5064207361 -12.5064207361 Force two-norm initial, final = 0.0656504 1.90492e-06 Force max component initial, final = 0.0561944 1.26553e-06 Final line search alpha, max atom move = 1 1.26553e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 93.89 Neigh | 0.0065804 | 0.0065804 | 0.0065804 | 0.0 | 0.44 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 0.91 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.04 Other | | 0.0702 | | | 4.72 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 286020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286020 -12.501486 -12.501486 7.5100294 1.5832924 -0.077969719 21.024765 -12.501486 0 286100 -12.501738 -12.501738 0.39375094 0.5209183 0.21273349 0.44760104 -12.501738 0 286200 -12.501748 -12.501748 -0.11835306 -0.015024746 -0.19183948 -0.14819495 -12.501748 0 286300 -12.501749 -12.501749 -0.0048731334 -0.044228543 0.068623418 -0.039014276 -12.501749 0 286400 -12.501749 -12.501749 -0.046967801 -0.051005193 -0.048424383 -0.041473828 -12.501749 0 286500 -12.501749 -12.501749 0.02714384 0.031676962 0.02435725 0.025397309 -12.501749 0 286581 -12.501749 -12.501749 -0.0010921908 -0.0012553636 -0.0017091382 -0.00031207076 -12.501749 0 Loop time of 1.38345 on 1 procs for 561 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 = -12.5014855728 -12.5017493665 -12.5017493665 Force two-norm initial, final = 0.0705209 7.03567e-06 Force max component initial, final = 0.0688434 5.59802e-06 Final line search alpha, max atom move = 1 5.59802e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3032 | 1.3032 | 1.3032 | 0.0 | 94.20 Neigh | 0.0058303 | 0.0058303 | 0.0058303 | 0.0 | 0.42 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 1.01 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.04 Other | | 0.05973 | | | 4.32 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 15 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 : 286581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286581 -12.495652 -12.495652 9.561808 -4.636126 6.2960037 27.025546 -12.495652 0 286600 -12.496015 -12.496015 0.25559902 0.068898364 0.7455846 -0.047685922 -12.496015 0 286700 -12.496075 -12.496075 0.055987397 0.071012395 0.027534895 0.0694149 -12.496075 0 286800 -12.496075 -12.496075 0.035007106 0.030002694 0.027157983 0.047860641 -12.496075 0 286900 -12.496076 -12.496076 0.046527864 -0.0035051852 0.016608762 0.12648002 -12.496076 0 287000 -12.496076 -12.496076 0.0018252984 0.0025685702 0.0033971409 -0.00048981584 -12.496076 0 287100 -12.496076 -12.496076 0.00024679474 0.00011197786 0.00018753052 0.00044087584 -12.496076 0 287200 -12.496076 -12.496076 5.3609341e-07 -4.967257e-06 -1.0984254e-05 1.7559791e-05 -12.496076 0 287300 -12.496076 -12.496076 1.985598e-07 -1.4765796e-06 -2.3285693e-07 2.305116e-06 -12.496076 0 287307 -12.496076 -12.496076 1.2347105e-07 2.6642228e-07 -7.74245e-08 1.8141536e-07 -12.496076 0 Loop time of 2.28822 on 1 procs for 726 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4956517189 -12.4960755397 -12.4960755397 Force two-norm initial, final = 0.0939564 1.39815e-09 Force max component initial, final = 0.0885145 8.72998e-10 Final line search alpha, max atom move = 0.5 4.36499e-10 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1559 | 2.1559 | 2.1559 | 0.0 | 94.22 Neigh | 0.038324 | 0.038324 | 0.038324 | 0.0 | 1.67 Comm | 0.018843 | 0.018843 | 0.018843 | 0.0 | 0.82 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.07419 | | | 3.24 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 287307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287307 -12.489776 -12.489776 9.6272936 -5.0214189 5.7943024 28.108997 -12.489776 0 287400 -12.490218 -12.490218 0.0038251994 -0.29130642 0.20855462 0.094227404 -12.490218 0 287500 -12.490225 -12.490225 0.018887625 0.073209975 0.16996363 -0.18651073 -12.490225 0 287600 -12.490225 -12.490225 0.032604478 0.047286293 -0.00035243671 0.050879578 -12.490225 0 287700 -12.490225 -12.490225 -0.024162182 -0.020089293 -0.02673118 -0.025666075 -12.490225 0 287800 -12.490225 -12.490225 0.0056228717 -0.0015181915 -0.0064045386 0.024791345 -12.490225 0 287900 -12.490225 -12.490225 0.000329369 0.0010909619 0.0010469916 -0.0011498465 -12.490225 0 288000 -12.490225 -12.490225 -0.0007924606 -0.0013651017 -0.0011019033 8.962317e-05 -12.490225 0 288100 -12.490225 -12.490225 0.0012594377 0.0015032583 0.0017784978 0.00049655702 -12.490225 0 288169 -12.490225 -12.490225 4.2953692e-05 -0.00027017911 0.00058870778 -0.00018966759 -12.490225 0 Loop time of 1.72783 on 1 procs for 862 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 = -12.4897763079 -12.4902253976 -12.4902253976 Force two-norm initial, final = 0.0973131 2.29139e-06 Force max component initial, final = 0.0920926 1.92926e-06 Final line search alpha, max atom move = 1 1.92926e-06 Iterations, force evaluations = 862 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6309 | 1.6309 | 1.6309 | 0.0 | 94.39 Neigh | 0.0092058 | 0.0092058 | 0.0092058 | 0.0 | 0.53 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 1.21 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.05 Other | | 0.06583 | | | 3.81 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 288169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288169 -12.484383 -12.484383 9.0060171 -4.3440544 5.0160153 26.34609 -12.484383 0 288200 -12.484741 -12.484741 0.49596298 0.38957319 0.61722739 0.48108836 -12.484741 0 288300 -12.484774 -12.484774 -0.11030889 -0.082406501 -0.057009768 -0.19151039 -12.484774 0 288400 -12.484774 -12.484774 -0.0053331237 0.022121211 -0.021765062 -0.016355521 -12.484774 0 288500 -12.484774 -12.484774 -0.0093872334 0.0033874717 -0.012953372 -0.0185958 -12.484774 0 288600 -12.484774 -12.484774 0.0022520627 -0.0066478009 0.0064326092 0.0069713799 -12.484774 0 288700 -12.484774 -12.484774 3.2393853e-05 2.6866457e-05 -3.8854146e-05 0.00010916925 -12.484774 0 288800 -12.484774 -12.484774 2.1618747e-05 -4.0023624e-05 -4.5092478e-05 0.00014997234 -12.484774 0 288875 -12.484774 -12.484774 -1.486841e-09 -2.1313034e-08 -6.5556997e-09 2.340821e-08 -12.484774 0 Loop time of 2.15259 on 1 procs for 706 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4843834849 -12.4847741318 -12.4847741318 Force two-norm initial, final = 0.0907555 1.16337e-08 Force max component initial, final = 0.0863455 2.06492e-09 Final line search alpha, max atom move = 0.5 1.03246e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0274 | 2.0274 | 2.0274 | 0.0 | 94.18 Neigh | 0.0090632 | 0.0090632 | 0.0090632 | 0.0 | 0.42 Comm | 0.019121 | 0.019121 | 0.019121 | 0.0 | 0.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.04 Other | | 0.09598 | | | 4.46 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 23 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 : 288875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288875 -12.479786 -12.479786 7.4216567 -4.192425 3.8073665 22.650029 -12.479786 0 288900 -12.480048 -12.480048 0.37847474 -0.48948881 1.3940914 0.23082165 -12.480048 0 289000 -12.480073 -12.480073 -0.011984797 -0.007296806 -0.15482375 0.12616616 -12.480073 0 289100 -12.480074 -12.480074 -0.069025468 -0.11494976 0.028273349 -0.12039999 -12.480074 0 289200 -12.480074 -12.480074 0.085440978 0.071061691 0.11625355 0.069007691 -12.480074 0 289300 -12.480075 -12.480075 -0.023699971 -0.053298083 -0.017543484 -0.00025834555 -12.480075 0 289400 -12.480075 -12.480075 -0.0030445407 -0.020629395 -0.00016096075 0.011656734 -12.480075 0 289500 -12.480075 -12.480075 6.305605e-05 -4.3309183e-05 7.4486403e-05 0.00015799093 -12.480075 0 289596 -12.480075 -12.480075 5.3907942e-08 -7.3595532e-06 3.7331816e-06 3.7880954e-06 -12.480075 0 Loop time of 2.19292 on 1 procs for 721 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4797863127 -12.4800747189 -12.4800747189 Force two-norm initial, final = 0.0779876 3.73405e-08 Force max component initial, final = 0.0742559 2.4136e-08 Final line search alpha, max atom move = 0.5 1.2068e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0822 | 2.0822 | 2.0822 | 0.0 | 94.95 Neigh | 0.0077202 | 0.0077202 | 0.0077202 | 0.0 | 0.35 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.08423 | | | 3.84 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 289596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289596 -12.476122 -12.476122 6.5390208 -2.3860653 3.6198642 18.383264 -12.476122 0 289600 -12.476144 -12.476144 -7.2062672 -13.011415 -13.464186 4.8567991 -12.476144 0 289700 -12.476312 -12.476312 -0.17446417 -0.67804354 -0.071490395 0.22614143 -12.476312 0 289800 -12.476313 -12.476313 -0.0021663749 -0.0050057592 0.0032739249 -0.0047672906 -12.476313 0 289900 -12.476313 -12.476313 0.00032633539 0.00018570828 -0.00011428113 0.00090757903 -12.476313 0 290000 -12.476313 -12.476313 -0.0015630454 0.0032020625 -0.0029947966 -0.004896402 -12.476313 0 290100 -12.476313 -12.476313 -0.00026466336 -7.0208677e-06 -0.00041885429 -0.00036811493 -12.476313 0 290200 -12.476313 -12.476313 -9.698943e-05 -3.444444e-05 -0.00015057247 -0.00010595138 -12.476313 0 290294 -12.476313 -12.476313 9.7939625e-06 -1.1803107e-05 4.763635e-05 -6.4513552e-06 -12.476313 0 Loop time of 1.69694 on 1 procs for 698 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 = -12.4761222484 -12.4763129768 -12.4763129768 Force two-norm initial, final = 0.0630951 1.74963e-07 Force max component initial, final = 0.0602842 1.56247e-07 Final line search alpha, max atom move = 1 1.56247e-07 Iterations, force evaluations = 698 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6002 | 1.6002 | 1.6002 | 0.0 | 94.30 Neigh | 0.0061998 | 0.0061998 | 0.0061998 | 0.0 | 0.37 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 1.07 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.0715 | | | 4.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 290294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290294 -12.473458 -12.473458 5.1732249 -1.3901798 2.6855857 14.224269 -12.473458 0 290300 -12.473529 -12.473529 -2.8869319 -4.3127552 -2.6420347 -1.7060059 -12.473529 0 290400 -12.473565 -12.473565 0.018384771 -0.23832945 -0.065034309 0.35851807 -12.473565 0 290500 -12.473566 -12.473566 0.0098743775 0.015371314 -0.020993297 0.035245116 -12.473566 0 290600 -12.473566 -12.473566 -0.015808061 0.017631602 -0.048250572 -0.016805212 -12.473566 0 290700 -12.473566 -12.473566 0.0041852356 0.0029051234 0.0052790979 0.0043714855 -12.473566 0 290800 -12.473566 -12.473566 0.00025033144 0.00027963113 0.00019800152 0.00027336166 -12.473566 0 290900 -12.473566 -12.473566 2.2992651e-05 4.2848215e-05 1.4070765e-05 1.2058974e-05 -12.473566 0 291000 -12.473566 -12.473566 3.2751838e-07 3.0393583e-07 4.417486e-07 2.3687072e-07 -12.473566 0 291005 -12.473566 -12.473566 1.4555198e-08 -2.5939435e-06 1.1478677e-06 1.4897414e-06 -12.473566 0 Loop time of 1.57029 on 1 procs for 711 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4734580979 -12.4735661482 -12.4735661482 Force two-norm initial, final = 0.0484995 1.76148e-08 Force max component initial, final = 0.0466569 8.5102e-09 Final line search alpha, max atom move = 0.5 4.2551e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 94.11 Neigh | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 0.15 Comm | 0.018147 | 0.018147 | 0.018147 | 0.0 | 1.16 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.001909 | 0.001909 | 0.001909 | 0.0 | 0.12 Other | | 0.07005 | | | 4.46 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291005 -12.471854 -12.471854 2.3828285 -1.5698576 1.5162374 7.2021056 -12.471854 0 291100 -12.471888 -12.471888 0.039881283 -0.26044777 0.13074464 0.24934698 -12.471888 0 291200 -12.471889 -12.471889 -0.0046884488 -0.055887254 -0.11477126 0.15659317 -12.471889 0 291300 -12.471889 -12.471889 0.0029672548 0.0042803661 0.023677129 -0.019055731 -12.471889 0 291400 -12.471889 -12.471889 -0.011708853 -0.010767029 -0.014070961 -0.010288568 -12.471889 0 291500 -12.471889 -12.471889 -0.022774507 -0.02208754 -0.032618453 -0.013617527 -12.471889 0 291600 -12.471889 -12.471889 -0.0026960268 -0.0028507716 -0.0046043742 -0.00063293448 -12.471889 0 291700 -12.471889 -12.471889 -0.00059210478 -0.00070074994 -0.0011301232 5.4558839e-05 -12.471889 0 291800 -12.471889 -12.471889 0.00010807045 0.00029107421 7.0204254e-05 -3.7067125e-05 -12.471889 0 291841 -12.471889 -12.471889 0.00029372651 0.00041994695 0.00021597632 0.00024525625 -12.471889 0 Loop time of 2.04894 on 1 procs for 836 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 = -12.4718535679 -12.4718892015 -12.4718892015 Force two-norm initial, final = 0.025216 1.75133e-06 Force max component initial, final = 0.0236282 1.37792e-06 Final line search alpha, max atom move = 1 1.37792e-06 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9126 | 1.9126 | 1.9126 | 0.0 | 93.35 Neigh | 0.0039916 | 0.0039916 | 0.0039916 | 0.0 | 0.19 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 1.81 Output | 0.012444 | 0.012444 | 0.012444 | 0.0 | 0.61 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.05 Other | | 0.08172 | | | 3.99 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 291841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291841 -12.471281 -12.471281 0.29735676 -0.88563235 -0.12673578 1.9044384 -12.471281 0 291900 -12.471284 -12.471284 -0.018284524 -0.034748946 -0.044480666 0.024376041 -12.471284 0 292000 -12.471284 -12.471284 0.0043024551 0.0033847632 0.0082293046 0.0012932975 -12.471284 0 292100 -12.471284 -12.471284 -0.00089983517 -0.0078642291 -0.00016147474 0.0053261984 -12.471284 0 292200 -12.471284 -12.471284 -0.00054950352 -0.00074518092 -0.00071092232 -0.00019240731 -12.471284 0 292300 -12.471284 -12.471284 -0.00027121556 -0.00016563984 -0.00016285835 -0.00048514848 -12.471284 0 292400 -12.471284 -12.471284 -1.4923963e-07 -2.9189142e-07 -2.4118086e-07 8.5353383e-08 -12.471284 0 292426 -12.471284 -12.471284 -1.0390203e-06 -1.8170519e-06 -1.2295557e-06 -7.0453391e-08 -12.471284 0 Loop time of 1.34217 on 1 procs for 585 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 = -12.4712805349 -12.4712839092 -12.4712839092 Force two-norm initial, final = 0.00711127 7.21191e-09 Force max component initial, final = 0.00624869 5.96212e-09 Final line search alpha, max atom move = 1 5.96212e-09 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 93.66 Neigh | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 2.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.04509 | | | 3.36 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 292426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292426 -12.471702 -12.471702 -0.70765391 0.34695548 -0.32761397 -2.1423032 -12.471702 0 292500 -12.471704 -12.471704 -0.053562948 -0.048438936 -0.08994936 -0.022300548 -12.471704 0 292600 -12.471704 -12.471704 0.0020546476 -0.0036475336 0.023705598 -0.013894122 -12.471704 0 292700 -12.471704 -12.471704 0.00085189286 0.0009720759 -0.00018542441 0.0017690271 -12.471704 0 292800 -12.471704 -12.471704 -0.00038960238 -0.0006915317 0.0015846317 -0.0020619071 -12.471704 0 292847 -12.471704 -12.471704 -0.00046874076 -0.00013551946 -8.027016e-05 -0.0011904327 -12.471704 0 Loop time of 0.860616 on 1 procs for 421 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 = -12.4717017161 -12.4717044868 -12.4717044868 Force two-norm initial, final = 0.00733504 3.94387e-06 Force max component initial, final = 0.00702927 3.90602e-06 Final line search alpha, max atom move = 1 3.90602e-06 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81763 | 0.81763 | 0.81763 | 0.0 | 95.01 Neigh | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.08 Comm | 0.0099857 | 0.0099857 | 0.0099857 | 0.0 | 1.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.05 Other | | 0.03179 | | | 3.69 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 292847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292847 -12.473124 -12.473124 -2.6850601 0.97963965 -1.8877142 -7.1471056 -12.473124 0 292900 -12.473154 -12.473154 0.2889563 0.73905826 0.83270843 -0.7048978 -12.473154 0 293000 -12.473155 -12.473155 0.042341615 0.042484768 0.03965924 0.044880835 -12.473155 0 293100 -12.473155 -12.473155 0.0015642851 -0.013912257 0.0092084211 0.009396691 -12.473155 0 293200 -12.473155 -12.473155 0.0012373748 0.012359694 -0.0062681013 -0.0023794681 -12.473155 0 293300 -12.473155 -12.473155 -0.0001070238 -0.00017926273 -9.5854742e-05 -4.595394e-05 -12.473155 0 293400 -12.473155 -12.473155 0.0001733667 0.00024041438 5.4955732e-05 0.00022472998 -12.473155 0 293500 -12.473155 -12.473155 -2.1117291e-05 -3.9518477e-05 3.2984261e-05 -5.6817657e-05 -12.473155 0 293553 -12.473155 -12.473155 -6.8465566e-09 -2.563191e-08 2.7614883e-08 -2.2522644e-08 -12.473155 0 Loop time of 1.87739 on 1 procs for 706 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4731241393 -12.4731554835 -12.4731554835 Force two-norm initial, final = 0.0249026 1.14882e-08 Force max component initial, final = 0.0234502 2.37476e-09 Final line search alpha, max atom move = 0.5 1.18738e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7443 | 1.7443 | 1.7443 | 0.0 | 92.91 Neigh | 0.0030577 | 0.0030577 | 0.0030577 | 0.0 | 0.16 Comm | 0.017727 | 0.017727 | 0.017727 | 0.0 | 0.94 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.04 Other | | 0.1114 | | | 5.93 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 293553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293553 -12.475554 -12.475554 -3.2441812 1.9577965 -0.98529989 -10.70504 -12.475554 0 293600 -12.475629 -12.475629 -0.2390086 -0.38735674 -0.0084375189 -0.32123155 -12.475629 0 293700 -12.475632 -12.475632 -0.012293165 -0.016038203 -0.019776074 -0.0010652189 -12.475632 0 293800 -12.475632 -12.475632 -0.0024693495 0.0078540222 -0.0090558498 -0.0062062208 -12.475632 0 293900 -12.475632 -12.475632 0.005163201 0.0010585552 0.012301048 0.00213 -12.475632 0 293967 -12.475632 -12.475632 0.00014104823 0.00042966899 -3.6773976e-05 3.0249669e-05 -12.475632 0 Loop time of 1.05791 on 1 procs for 414 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 = -12.4755543022 -12.4756322268 -12.4756322268 Force two-norm initial, final = 0.0366112 1.73891e-06 Force max component initial, final = 0.0351203 1.4094e-06 Final line search alpha, max atom move = 1 1.4094e-06 Iterations, force evaluations = 414 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98855 | 0.98855 | 0.98855 | 0.0 | 93.44 Neigh | 0.0034046 | 0.0034046 | 0.0034046 | 0.0 | 0.32 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 1.07 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.04 Other | | 0.05404 | | | 5.11 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 293967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293967 -12.478961 -12.478961 -5.7259265 2.0599533 -3.1393329 -16.0984 -12.478961 0 294000 -12.479116 -12.479116 0.14311239 0.051271128 0.17780348 0.20026257 -12.479116 0 294100 -12.479124 -12.479124 -0.12874663 -0.38110663 0.053993226 -0.05912649 -12.479124 0 294200 -12.479125 -12.479125 -0.019626146 0.079208897 -0.179871 0.04178367 -12.479125 0 294300 -12.479126 -12.479126 -0.058895727 0.046753335 -0.10292224 -0.12051828 -12.479126 0 294400 -12.479126 -12.479126 -0.047423518 -0.072413937 -0.0097678122 -0.060088804 -12.479126 0 294500 -12.479126 -12.479126 -0.031257852 -0.024462053 -0.04552196 -0.023789542 -12.479126 0 294600 -12.479126 -12.479126 -0.0089823004 -0.017519347 -0.0070348418 -0.0023927127 -12.479126 0 294700 -12.479126 -12.479126 0.0020317597 0.0014431407 -6.4971795e-05 0.0047171103 -12.479126 0 294800 -12.479126 -12.479126 0.00015102185 -0.0013587404 0.0014030254 0.00040878055 -12.479126 0 294900 -12.479126 -12.479126 2.4955838e-08 -4.8647402e-07 7.6501553e-07 -2.03674e-07 -12.479126 0 295000 -12.479126 -12.479126 1.7808795e-08 -5.6694414e-09 1.147494e-07 -5.5653573e-08 -12.479126 0 295100 -12.479126 -12.479126 -2.5809133e-09 -4.5245672e-09 -4.5280655e-10 -2.7653661e-09 -12.479126 0 295129 -12.479126 -12.479126 -8.6659999e-11 2.5770593e-10 -4.8596304e-11 -4.6908963e-10 -12.479126 0 Loop time of 2.35504 on 1 procs for 1162 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 = -12.4789606224 -12.4791259914 -12.4791259914 Force two-norm initial, final = 0.0552331 1.85049e-12 Force max component initial, final = 0.0528072 1.53875e-12 Final line search alpha, max atom move = 1 1.53875e-12 Iterations, force evaluations = 1162 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2256 | 2.2256 | 2.2256 | 0.0 | 94.50 Neigh | 0.0072572 | 0.0072572 | 0.0072572 | 0.0 | 0.31 Comm | 0.03018 | 0.03018 | 0.03018 | 0.0 | 1.28 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.06 Other | | 0.09036 | | | 3.84 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 295129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295129 -12.48335 -12.48335 -5.7071733 4.5412582 -2.9394553 -18.723323 -12.48335 0 295200 -12.483588 -12.483588 0.14325706 -1.0666809 0.50345296 0.99299912 -12.483588 0 295300 -12.48359 -12.48359 0.035000422 -0.085528328 0.0074741419 0.18305545 -12.48359 0 295400 -12.48359 -12.48359 -0.043665702 -0.15343671 0.12810469 -0.10566509 -12.48359 0 295500 -12.48359 -12.48359 -0.030108766 -0.11458969 -0.032796984 0.057060381 -12.48359 0 295600 -12.48359 -12.48359 0.014526927 0.0034807339 0.0089290659 0.031170982 -12.48359 0 295700 -12.48359 -12.48359 0.0076863094 0.019255747 -0.00042202788 0.004225209 -12.48359 0 295800 -12.48359 -12.48359 0.00052123212 -0.00015145507 0.0012148704 0.00050028098 -12.48359 0 295900 -12.48359 -12.48359 0.00055735647 0.00039384693 0.0010084769 0.00026974556 -12.48359 0 295902 -12.48359 -12.48359 -8.7901771e-05 -1.870357e-05 -0.00018767805 -5.7323691e-05 -12.48359 0 Loop time of 1.95669 on 1 procs for 773 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 = -12.4833504449 -12.4835903483 -12.4835903483 Force two-norm initial, final = 0.0651734 6.96969e-07 Force max component initial, final = 0.0614033 6.15366e-07 Final line search alpha, max atom move = 1 6.15366e-07 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8554 | 1.8554 | 1.8554 | 0.0 | 94.83 Neigh | 0.0068469 | 0.0068469 | 0.0068469 | 0.0 | 0.35 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 1.05 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.04 Other | | 0.07278 | | | 3.72 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 295902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295902 -12.48851 -12.48851 -7.7415389 3.6804114 -4.1885954 -22.716433 -12.48851 0 296000 -12.488844 -12.488844 -0.045611285 -0.65323897 1.1386687 -0.62226363 -12.488844 0 296100 -12.488851 -12.488851 -0.12372004 0.17625643 -0.24513768 -0.30227886 -12.488851 0 296200 -12.488852 -12.488852 -0.098413673 0.073442221 -0.21512011 -0.15356313 -12.488852 0 296300 -12.488853 -12.488853 -0.05442655 -0.19110464 -0.053086868 0.080911853 -12.488853 0 296400 -12.488853 -12.488853 0.10144331 0.077051595 0.13131326 0.095965085 -12.488853 0 296500 -12.488854 -12.488854 0.0039070966 -0.015064715 0.038290838 -0.011504834 -12.488854 0 296600 -12.488854 -12.488854 0.038426532 0.042091399 0.048018204 0.025169994 -12.488854 0 296700 -12.488854 -12.488854 0.00062098953 0.001104105 0.00065313009 0.00010573345 -12.488854 0 296800 -12.488854 -12.488854 -0.0015531545 -0.0027310009 -0.00060162882 -0.0013268337 -12.488854 0 296900 -12.488854 -12.488854 3.6412336e-05 3.4111959e-05 4.6225887e-05 2.889916e-05 -12.488854 0 296904 -12.488854 -12.488854 9.6149439e-06 5.8875649e-06 9.8720603e-06 1.3085207e-05 -12.488854 0 Loop time of 2.33722 on 1 procs for 1002 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 = -12.4885097674 -12.4888535998 -12.4888535998 Force two-norm initial, final = 0.0781454 6.41613e-08 Force max component initial, final = 0.0744808 4.29043e-08 Final line search alpha, max atom move = 1 4.29043e-08 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.206 | 2.206 | 2.206 | 0.0 | 94.38 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.45 Comm | 0.028281 | 0.028281 | 0.028281 | 0.0 | 1.21 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.06 Other | | 0.09088 | | | 3.89 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 296904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296904 -12.494228 -12.494228 -9.0089299 3.1203498 -4.8387472 -25.308392 -12.494228 0 297000 -12.494643 -12.494643 -0.69031597 -0.37571534 -0.90034668 -0.79488589 -12.494643 0 297100 -12.494647 -12.494647 -0.0060138476 -0.022335251 -0.015122942 0.01941665 -12.494647 0 297200 -12.494647 -12.494647 -0.028214072 -0.0019540469 -0.021566094 -0.061122075 -12.494647 0 297300 -12.494647 -12.494647 0.0056382408 0.014580188 -0.0070816614 0.0094161959 -12.494647 0 297400 -12.494647 -12.494647 0.00053207443 0.00027790071 0.00089541651 0.00042290607 -12.494647 0 297433 -12.494647 -12.494647 -0.00011781868 2.6174792e-05 -0.00031826699 -6.1363833e-05 -12.494647 0 Loop time of 1.4811 on 1 procs for 529 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 = -12.4942284883 -12.4946468022 -12.4946468022 Force two-norm initial, final = 0.0866335 1.41694e-06 Force max component initial, final = 0.082953 1.04288e-06 Final line search alpha, max atom move = 1 1.04288e-06 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4074 | 1.4074 | 1.4074 | 0.0 | 95.02 Neigh | 0.015065 | 0.015065 | 0.015065 | 0.0 | 1.02 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 0.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.04 Other | | 0.04326 | | | 2.92 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 297433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297433 -12.499965 -12.499965 -8.4952099 3.8176527 -5.3362601 -23.967022 -12.499965 0 297500 -12.500351 -12.500351 -0.31570258 -0.33320324 -0.16615109 -0.4477534 -12.500351 0 297600 -12.500357 -12.500357 -0.21501697 0.053197055 -0.35794215 -0.34030581 -12.500357 0 297700 -12.500358 -12.500358 0.072549285 0.19183097 0.17923944 -0.15342255 -12.500358 0 297800 -12.500359 -12.500359 -0.076311538 -0.045349162 -0.046954443 -0.13663101 -12.500359 0 297900 -12.500359 -12.500359 -0.021532325 -0.018575205 -0.018395734 -0.027626035 -12.500359 0 298000 -12.500359 -12.500359 -0.001035034 -0.0027557275 -0.0027756481 0.0024262734 -12.500359 0 298100 -12.500359 -12.500359 0.00014675136 0.00012131884 0.00011904287 0.00019989236 -12.500359 0 298200 -12.500359 -12.500359 -3.9750749e-06 0.00027097485 -0.00041691736 0.00013401728 -12.500359 0 298300 -12.500359 -12.500359 -1.1218033e-05 -2.0865701e-05 1.3785577e-05 -2.6573976e-05 -12.500359 0 298400 -12.500359 -12.500359 2.5687383e-06 4.5794559e-06 8.605257e-07 2.2662333e-06 -12.500359 0 298500 -12.500359 -12.500359 4.6027294e-07 -1.402958e-07 9.062977e-07 6.1481692e-07 -12.500359 0 298600 -12.500359 -12.500359 -1.0721829e-07 -3.8550523e-07 -6.9590536e-10 6.4546263e-08 -12.500359 0 298687 -12.500359 -12.500359 1.7194591e-11 2.2053749e-11 1.0978266e-11 1.8551758e-11 -12.500359 0 Loop time of 2.76094 on 1 procs for 1254 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 = -12.4999649852 -12.5003592532 -12.5003592532 Force two-norm initial, final = 0.0829961 7.02371e-13 Force max component initial, final = 0.0785286 1.72181e-13 Final line search alpha, max atom move = 1 1.72181e-13 Iterations, force evaluations = 1254 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5791 | 2.5791 | 2.5791 | 0.0 | 93.41 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 0.48 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 1.15 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.05 Other | | 0.1353 | | | 4.90 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 298687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298687 -12.504895 -12.504895 -6.8438993 5.0330276 -5.5305681 -20.034157 -12.504895 0 298700 -12.505124 -12.505124 -0.58484762 -0.42051046 -0.37610782 -0.95792458 -12.505124 0 298800 -12.505174 -12.505174 -0.06729206 0.0011185831 -0.17222892 -0.03076584 -12.505174 0 298900 -12.505176 -12.505176 0.02353469 0.045119696 0.078443689 -0.052959314 -12.505176 0 299000 -12.505176 -12.505176 0.046639648 0.082841081 0.084187437 -0.027109573 -12.505176 0 299100 -12.505176 -12.505176 -0.009504507 -0.037736035 0.023320614 -0.0140981 -12.505176 0 299200 -12.505176 -12.505176 -0.00061010027 -0.00031410879 -0.00093162072 -0.0005845713 -12.505176 0 299300 -12.505176 -12.505176 -1.4857925e-05 7.9202106e-05 -0.00011968405 -4.0918331e-06 -12.505176 0 299393 -12.505176 -12.505176 -1.038103e-10 1.7053168e-06 -1.7424398e-06 3.6811564e-08 -12.505176 0 Loop time of 1.83252 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5048950618 -12.5051757577 -12.5051757577 Force two-norm initial, final = 0.0713519 7.38805e-08 Force max component initial, final = 0.0656211 1.65489e-08 Final line search alpha, max atom move = 0.5 8.27446e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7021 | 1.7021 | 1.7021 | 0.0 | 92.89 Neigh | 0.0098956 | 0.0098956 | 0.0098956 | 0.0 | 0.54 Comm | 0.045325 | 0.045325 | 0.045325 | 0.0 | 2.47 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.07418 | | | 4.05 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 299393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299393 -12.507867 -12.507867 -3.9989885 5.2265066 -5.2728173 -11.950655 -12.507867 0 299400 -12.507932 -12.507932 0.17313207 -0.75103507 0.327325 0.94310628 -12.507932 0 299500 -12.507965 -12.507965 0.22657665 0.43534721 0.21574183 0.028640928 -12.507965 0 299600 -12.507966 -12.507966 0.0065457454 0.044230918 0.13966925 -0.16426294 -12.507966 0 299700 -12.507966 -12.507966 -0.099481615 -0.18328307 -0.025729952 -0.089431823 -12.507966 0 299800 -12.507966 -12.507966 -0.0084641363 -0.019648974 -0.021918621 0.016175186 -12.507966 0 299900 -12.507966 -12.507966 -0.010794153 -0.0048591723 -0.0040295735 -0.023493714 -12.507966 0 300000 -12.507966 -12.507966 0.011864817 0.016598315 0.017829896 0.0011662396 -12.507966 0 300100 -12.507966 -12.507966 0.017346809 0.0097509564 0.020591644 0.021697826 -12.507966 0 300200 -12.507966 -12.507966 0.00039814348 0.00050137556 -0.00016185157 0.00085490646 -12.507966 0 300300 -12.507966 -12.507966 4.4033047e-06 -9.446468e-06 6.5362934e-06 1.6120089e-05 -12.507966 0 300400 -12.507966 -12.507966 3.4740875e-08 -9.2936117e-09 -4.3153957e-08 1.566702e-07 -12.507966 0 300449 -12.507966 -12.507966 -6.0986604e-09 -4.1168649e-08 7.7901876e-08 -5.5029208e-08 -12.507966 0 Loop time of 2.40565 on 1 procs for 1056 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5078665782 -12.5079662119 -12.5079662119 Force two-norm initial, final = 0.046793 4.25043e-10 Force max component initial, final = 0.039133 2.55089e-10 Final line search alpha, max atom move = 0.5 1.27545e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2641 | 2.2641 | 2.2641 | 0.0 | 94.12 Neigh | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 0.09 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 1.08 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.05 Other | | 0.1121 | | | 4.66 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 300449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300449 -12.50776 -12.50776 -0.96362796 3.953893 -5.5894801 -1.2552968 -12.50776 0 300500 -12.507762 -12.507762 -0.0051676493 -0.0078010741 -0.0021687517 -0.005533122 -12.507762 0 300600 -12.507762 -12.507762 -0.0035701101 -0.0023162138 -0.0012030238 -0.0071910927 -12.507762 0 300700 -12.507762 -12.507762 -0.0013079372 -0.0010076333 -0.0006600685 -0.0022561098 -12.507762 0 300800 -12.507762 -12.507762 -0.00039124498 -0.00053926232 -0.00029761338 -0.00033685924 -12.507762 0 300804 -12.507762 -12.507762 1.9304826e-07 -4.2054426e-06 -2.1667203e-05 2.6451791e-05 -12.507762 0 Loop time of 1.02556 on 1 procs for 355 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5077599075 -12.5077621344 -12.5077621344 Force two-norm initial, final = 0.0227921 4.07943e-07 Force max component initial, final = 0.0183004 1.32141e-07 Final line search alpha, max atom move = 0.5 6.60705e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98683 | 0.98683 | 0.98683 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092611 | 0.0092611 | 0.0092611 | 0.0 | 0.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.04 Other | | 0.02901 | | | 2.83 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 300804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300804 -12.504135 -12.504135 6.2949993 5.441106 -3.1208268 16.564719 -12.504135 0 300900 -12.504303 -12.504303 0.056208595 -0.055781728 -0.068508471 0.29291598 -12.504303 0 301000 -12.504303 -12.504303 0.078757361 0.24831132 0.13188493 -0.14392417 -12.504303 0 301100 -12.504303 -12.504303 0.018309093 -0.011920883 0.01840867 0.048439492 -12.504303 0 301200 -12.504303 -12.504303 -0.0094288187 -0.017037439 -0.00083914718 -0.01040987 -12.504303 0 301300 -12.504303 -12.504303 0.010472975 0.007157713 0.014533163 0.0097280486 -12.504303 0 301400 -12.504303 -12.504303 -0.0059145963 0.0053472209 -0.019221897 -0.0038691127 -12.504303 0 301495 -12.504303 -12.504303 0.00083144859 -0.00013538641 0.0014025134 0.0012272188 -12.504303 0 Loop time of 1.74796 on 1 procs for 691 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 = -12.504135055 -12.5043034249 -12.5043034249 Force two-norm initial, final = 0.0590191 6.15734e-06 Force max component initial, final = 0.0542326 4.59311e-06 Final line search alpha, max atom move = 1 4.59311e-06 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6654 | 1.6654 | 1.6654 | 0.0 | 95.28 Neigh | 0.0080879 | 0.0080879 | 0.0080879 | 0.0 | 0.46 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 1.02 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.05553 | | | 3.18 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 301495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301495 -12.497546 -12.497546 10.016489 2.2432064 -1.7413432 29.547605 -12.497546 0 301500 -12.497819 -12.497819 -37.506789 -44.082318 -47.20904 -21.229009 -12.497819 0 301600 -12.498052 -12.498052 -0.049459849 0.082475879 -0.17892255 -0.051932878 -12.498052 0 301700 -12.498056 -12.498056 0.064936865 0.074994715 0.17848097 -0.058665088 -12.498056 0 301800 -12.498056 -12.498056 0.0098574653 -0.002848095 0.025126913 0.0072935783 -12.498056 0 301900 -12.498057 -12.498057 -0.0068465105 -0.0091964929 -0.003904533 -0.0074385058 -12.498057 0 302000 -12.498057 -12.498057 -0.00044223198 0.0014624637 0.00034437795 -0.0031335376 -12.498057 0 302100 -12.498057 -12.498057 0.00020125802 0.00042267354 0.00022842915 -4.732865e-05 -12.498057 0 302200 -12.498057 -12.498057 -1.6056414e-09 2.0172109e-08 -1.4591003e-08 -1.039803e-08 -12.498057 0 302201 -12.498057 -12.498057 -1.6056414e-09 2.0172109e-08 -1.4591003e-08 -1.039803e-08 -12.498057 0 Loop time of 1.55315 on 1 procs for 706 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4975463632 -12.4980565237 -12.4980565237 Force two-norm initial, final = 0.0992906 6.56636e-09 Force max component initial, final = 0.0967604 1.37455e-09 Final line search alpha, max atom move = 0.5 6.87274e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4725 | 1.4725 | 1.4725 | 0.0 | 94.80 Neigh | 0.006084 | 0.006084 | 0.006084 | 0.0 | 0.39 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 1.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.05 Other | | 0.05606 | | | 3.61 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 302201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302201 -12.489204 -12.489204 13.568924 1.5126825 -0.35854267 39.552631 -12.489204 0 302300 -12.490069 -12.490069 0.069419278 -0.18306284 -0.16605102 0.55737169 -12.490069 0 302400 -12.490071 -12.490071 0.093720843 0.080885662 0.17476236 0.025514508 -12.490071 0 302500 -12.490072 -12.490072 0.0024491876 -0.16288056 -0.090794741 0.26102287 -12.490072 0 302600 -12.490072 -12.490072 0.0086474077 0.0085945882 0.027642987 -0.010295352 -12.490072 0 302700 -12.490072 -12.490072 0.011122593 0.012474766 0.011586776 0.0093062375 -12.490072 0 302800 -12.490072 -12.490072 -0.0016099214 -0.0026551608 -0.0073163275 0.0051417241 -12.490072 0 302900 -12.490072 -12.490072 -0.001611203 -0.0013698228 0.00064008716 -0.0041038733 -12.490072 0 302947 -12.490072 -12.490072 6.1979319e-06 7.0647734e-06 -8.8739905e-06 2.0403013e-05 -12.490072 0 Loop time of 1.78526 on 1 procs for 746 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4892038113 -12.490071974 -12.490071974 Force two-norm initial, final = 0.132405 3.5418e-07 Force max component initial, final = 0.129567 1.02249e-07 Final line search alpha, max atom move = 0.5 5.11247e-08 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6642 | 1.6642 | 1.6642 | 0.0 | 93.22 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 1.02 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 1.19 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.017117 | 0.017117 | 0.017117 | 0.0 | 0.96 Other | | 0.06427 | | | 3.60 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 302947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302947 -12.48045 -12.48045 15.224779 0.83267952 0.55816744 44.283489 -12.48045 0 303000 -12.481461 -12.481461 -0.51168982 -0.90522169 -0.50656146 -0.12328632 -12.481461 0 303100 -12.481499 -12.481499 -0.021720701 0.021688945 -0.06543425 -0.021416798 -12.481499 0 303200 -12.481499 -12.481499 -0.075715997 -0.15186163 -0.072042052 -0.0032443134 -12.481499 0 303300 -12.4815 -12.4815 -0.0041686614 0.53150406 -0.16240257 -0.38160747 -12.4815 0 303400 -12.4815 -12.4815 -0.0016510643 -0.0088709598 0.0099849039 -0.0060671369 -12.4815 0 303500 -12.4815 -12.4815 -0.0044306625 0.0045290359 -0.047319655 0.029498631 -12.4815 0 303600 -12.4815 -12.4815 -0.00021343815 -8.9256228e-05 0.00023062955 -0.00078168778 -12.4815 0 303700 -12.4815 -12.4815 2.3455257e-05 -0.00012062503 2.7502693e-05 0.00016348811 -12.4815 0 303796 -12.4815 -12.4815 1.0072954e-06 7.3207427e-06 -6.3162462e-07 -3.667232e-06 -12.4815 0 Loop time of 2.21768 on 1 procs for 849 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 = -12.4804502496 -12.4814998137 -12.4814998137 Force two-norm initial, final = 0.14815 2.71909e-08 Force max component initial, final = 0.14513 2.40072e-08 Final line search alpha, max atom move = 1 2.40072e-08 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0708 | 2.0708 | 2.0708 | 0.0 | 93.38 Neigh | 0.01175 | 0.01175 | 0.01175 | 0.0 | 0.53 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 1.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.04 Other | | 0.1108 | | | 5.00 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 303796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303796 -12.472084 -12.472084 15.404396 0.086143569 1.5031318 44.623913 -12.472084 0 303800 -12.472222 -12.472222 -19.412076 -33.733331 -35.893051 11.390153 -12.472222 0 303900 -12.473126 -12.473126 0.022348787 -0.16670264 0.081586476 0.15216253 -12.473126 0 304000 -12.473128 -12.473128 0.11569965 0.10664257 0.15498905 0.085467326 -12.473128 0 304100 -12.473128 -12.473128 0.0038135732 0.0056747562 0.0052624276 0.00050353591 -12.473128 0 304200 -12.473128 -12.473128 0.00086684914 0.010620956 -0.0030080796 -0.0050123291 -12.473128 0 304300 -12.473128 -12.473128 0.0038602627 0.0014370437 0.0066342851 0.0035094592 -12.473128 0 304400 -12.473128 -12.473128 6.1484835e-05 0.00043070984 -0.00052349583 0.0002772405 -12.473128 0 304435 -12.473128 -12.473128 -0.00071619138 -0.00048649227 -0.00077967429 -0.00088240756 -12.473128 0 Loop time of 1.44567 on 1 procs for 639 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 = -12.4720843348 -12.4731284016 -12.4731284016 Force two-norm initial, final = 0.149323 4.33595e-06 Force max component initial, final = 0.146322 2.89333e-06 Final line search alpha, max atom move = 1 2.89333e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 94.24 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 0.90 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 1.18 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.05235 | | | 3.62 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 304435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304435 -12.464562 -12.464562 13.601594 -1.8887352 1.0792359 41.61428 -12.464562 0 304500 -12.465443 -12.465443 0.32638166 0.47382218 0.17225015 0.33307263 -12.465443 0 304600 -12.465462 -12.465462 -0.087621856 0.073393892 -0.21518842 -0.12107104 -12.465462 0 304700 -12.465462 -12.465462 -0.027095492 -0.067388912 -0.12541268 0.11151512 -12.465462 0 304800 -12.465463 -12.465463 -0.013899591 -0.0061128583 -0.0063594665 -0.029226448 -12.465463 0 304900 -12.465463 -12.465463 0.0058536282 0.0028114394 0.018298772 -0.0035493268 -12.465463 0 305000 -12.465463 -12.465463 0.01034543 -0.0010190884 0.017104387 0.014950991 -12.465463 0 305100 -12.465463 -12.465463 -0.0014111065 -0.019117633 -0.0021039325 0.016988246 -12.465463 0 305200 -12.465463 -12.465463 0.0028900965 0.0043754035 0.0050637693 -0.00076888318 -12.465463 0 305300 -12.465463 -12.465463 0.00065534531 0.00057726123 0.00045800078 0.00093077391 -12.465463 0 305393 -12.465463 -12.465463 -6.0290144e-05 -0.00014164732 -0.00012392345 8.4700339e-05 -12.465463 0 Loop time of 2.39783 on 1 procs for 958 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4645623891 -12.4654628089 -12.4654628089 Force two-norm initial, final = 0.139355 7.58343e-07 Force max component initial, final = 0.136527 4.64991e-07 Final line search alpha, max atom move = 1 4.64991e-07 Iterations, force evaluations = 958 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2566 | 2.2566 | 2.2566 | 0.0 | 94.11 Neigh | 0.013021 | 0.013021 | 0.013021 | 0.0 | 0.54 Comm | 0.046373 | 0.046373 | 0.046373 | 0.0 | 1.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.04 Other | | 0.08065 | | | 3.36 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 305393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305393 -12.458042 -12.458042 12.336745 -2.4584239 1.403614 38.065045 -12.458042 0 305400 -12.458538 -12.458538 1.3395586 -0.43012497 -0.27601532 4.7248161 -12.458538 0 305500 -12.458774 -12.458774 0.27960256 0.51140315 0.15078471 0.17661981 -12.458774 0 305600 -12.458777 -12.458777 -0.1808791 0.010133098 -0.29367978 -0.25909063 -12.458777 0 305700 -12.458778 -12.458778 -0.098628072 -0.005646489 -0.14357834 -0.14665939 -12.458778 0 305800 -12.458778 -12.458778 0.04311989 0.08858023 -0.040849157 0.081628597 -12.458778 0 305900 -12.458778 -12.458778 -0.0099870566 0.0044504706 -0.035653747 0.0012421066 -12.458778 0 306000 -12.458778 -12.458778 -0.00034252119 -0.00038485849 -0.00078302498 0.00014031989 -12.458778 0 306100 -12.458778 -12.458778 -0.00025725937 -0.0012097941 -0.0016162133 0.0020542293 -12.458778 0 306200 -12.458778 -12.458778 0.00025264364 -1.1625394e-05 0.00043186463 0.00033769168 -12.458778 0 306300 -12.458778 -12.458778 0.00024590896 9.5923406e-05 0.00018362358 0.0004581799 -12.458778 0 306400 -12.458778 -12.458778 1.603143e-06 3.1153499e-06 -3.2247379e-07 2.0165529e-06 -12.458778 0 306443 -12.458778 -12.458778 -4.2529237e-08 -4.7998518e-07 5.4444304e-07 -1.9204557e-07 -12.458778 0 Loop time of 2.79648 on 1 procs for 1050 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 = -12.4580423595 -12.4587783118 -12.4587783118 Force two-norm initial, final = 0.127556 2.84194e-09 Force max component initial, final = 0.124946 1.78784e-09 Final line search alpha, max atom move = 1 1.78784e-09 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.615 | 2.615 | 2.615 | 0.0 | 93.51 Neigh | 0.016417 | 0.016417 | 0.016417 | 0.0 | 0.59 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 1.41 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.04 Other | | 0.1242 | | | 4.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 306443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306443 -12.452548 -12.452548 10.207847 -2.3123323 0.94021868 31.995656 -12.452548 0 306500 -12.453066 -12.453066 0.48391759 -3.5055761 1.646726 3.310603 -12.453066 0 306600 -12.453083 -12.453083 -0.11721297 -0.28024429 -0.17316133 0.10176671 -12.453083 0 306700 -12.453083 -12.453083 0.040838533 0.058597799 0.044792551 0.019125249 -12.453083 0 306800 -12.453084 -12.453084 0.00047817059 0.014018104 -0.012087978 -0.00049561441 -12.453084 0 306900 -12.453084 -12.453084 0.011057562 0.0045550919 0.005284719 0.023332876 -12.453084 0 307000 -12.453084 -12.453084 -0.0019843292 -0.0053902354 -0.0051239065 0.0045611544 -12.453084 0 307100 -12.453084 -12.453084 -0.0036043833 -0.003029662 -0.0035455259 -0.004237962 -12.453084 0 307200 -12.453084 -12.453084 -0.00024472649 -0.00050539787 -0.00036180216 0.00013302056 -12.453084 0 307213 -12.453084 -12.453084 0.00040877815 6.5008456e-05 0.00028673266 0.00087459333 -12.453084 0 Loop time of 1.6915 on 1 procs for 770 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 = -12.4525476294 -12.4530836263 -12.4530836263 Force two-norm initial, final = 0.107323 3.18709e-06 Force max component initial, final = 0.105074 2.87213e-06 Final line search alpha, max atom move = 1 2.87213e-06 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6 | 1.6 | 1.6 | 0.0 | 94.59 Neigh | 0.0098228 | 0.0098228 | 0.0098228 | 0.0 | 0.58 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 1.16 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.06091 | | | 3.60 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 307213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307213 -12.448022 -12.448022 7.7162279 -2.7277588 0.35256104 25.523882 -12.448022 0 307300 -12.448382 -12.448382 0.031465863 -0.095292389 -0.042621912 0.23231189 -12.448382 0 307400 -12.448386 -12.448386 0.025817891 0.0046173002 -0.031121476 0.10395785 -12.448386 0 307500 -12.448387 -12.448387 -0.10434 -0.14428507 -0.079772042 -0.088962877 -12.448387 0 307600 -12.448387 -12.448387 -0.0029783714 -0.015404172 -0.0080810913 0.014550149 -12.448387 0 307700 -12.448387 -12.448387 0.00065270961 -0.00046998614 0.00039478801 0.0020333269 -12.448387 0 307800 -12.448387 -12.448387 7.144516e-07 6.2091971e-07 1.8375268e-07 1.3386824e-06 -12.448387 0 307900 -12.448387 -12.448387 3.7331745e-07 2.7555393e-07 4.6657887e-07 3.7781953e-07 -12.448387 0 307933 -12.448387 -12.448387 9.5080367e-11 -4.273207e-09 3.8901028e-09 6.6834528e-10 -12.448387 0 Loop time of 1.67061 on 1 procs for 720 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4480218762 -12.4483873746 -12.4483873746 Force two-norm initial, final = 0.085932 2.50212e-11 Force max component initial, final = 0.0838545 1.40443e-11 Final line search alpha, max atom move = 0.5 7.02216e-12 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5824 | 1.5824 | 1.5824 | 0.0 | 94.72 Neigh | 0.011896 | 0.011896 | 0.011896 | 0.0 | 0.71 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 1.09 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.05719 | | | 3.42 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 307933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307933 -12.444474 -12.444474 5.9125643 -2.4112883 0.17619839 19.972783 -12.444474 0 308000 -12.444696 -12.444696 -0.22836876 -0.22161684 -0.20882122 -0.25466823 -12.444696 0 308100 -12.444698 -12.444698 0.0008887361 0.0091984716 -0.0071875568 0.00065529351 -12.444698 0 308200 -12.444698 -12.444698 0.00066607899 0.0016305692 0.00011266243 0.00025500532 -12.444698 0 308297 -12.444698 -12.444698 3.0641317e-07 1.6457509e-05 -1.3166724e-05 -2.3715461e-06 -12.444698 0 Loop time of 0.88537 on 1 procs for 364 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4444738186 -12.4446975739 -12.4446975739 Force two-norm initial, final = 0.067365 3.76826e-07 Force max component initial, final = 0.06564 8.31451e-08 Final line search alpha, max atom move = 0.5 4.15726e-08 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84517 | 0.84517 | 0.84517 | 0.0 | 95.46 Neigh | 0.0045362 | 0.0045362 | 0.0045362 | 0.0 | 0.51 Comm | 0.0085258 | 0.0085258 | 0.0085258 | 0.0 | 0.96 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.04 Other | | 0.02674 | | | 3.02 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 308297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308297 -12.441832 -12.441832 4.8785978 -1.4458416 0.45659659 15.625038 -12.441832 0 308300 -12.441841 -12.441841 3.1275218 1.7227769 1.3703157 6.2894728 -12.441841 0 308400 -12.441962 -12.441962 0.00088370422 -0.08222153 -0.48959364 0.57446628 -12.441962 0 308500 -12.441963 -12.441963 -0.035418903 -0.056368676 0.062761763 -0.11264979 -12.441963 0 308600 -12.441964 -12.441964 -0.007860097 -0.049704834 0.052210699 -0.026086155 -12.441964 0 308700 -12.441964 -12.441964 0.0078198387 0.017271271 -0.00028120057 0.006469446 -12.441964 0 308800 -12.441964 -12.441964 -0.00026066349 -0.00020004349 -0.00016005729 -0.00042188968 -12.441964 0 308900 -12.441964 -12.441964 6.8058626e-06 -3.9689829e-06 9.27393e-06 1.5112641e-05 -12.441964 0 309000 -12.441964 -12.441964 -1.27159e-07 -8.0585096e-08 -6.2767357e-07 3.2678167e-07 -12.441964 0 309015 -12.441964 -12.441964 -6.530872e-09 1.9497687e-07 -1.7686376e-07 -3.7705728e-08 -12.441964 0 Loop time of 1.48891 on 1 procs for 718 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4418315122 -12.4419638523 -12.4419638523 Force two-norm initial, final = 0.0525032 1.65014e-09 Force max component initial, final = 0.0513645 6.41099e-10 Final line search alpha, max atom move = 0.5 3.2055e-10 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4056 | 1.4056 | 1.4056 | 0.0 | 94.40 Neigh | 0.0073104 | 0.0073104 | 0.0073104 | 0.0 | 0.49 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 1.24 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.05 Other | | 0.05663 | | | 3.80 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 309015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309015 -12.440086 -12.440086 3.2227272 -0.98305553 0.29390717 10.35733 -12.440086 0 309100 -12.440145 -12.440145 -0.1178498 0.03241331 0.011300054 -0.39726275 -12.440145 0 309200 -12.440145 -12.440145 0.018182629 -0.012456899 0.020818069 0.046186716 -12.440145 0 309300 -12.440145 -12.440145 -0.0025336951 -0.0040646119 -0.0018325655 -0.001703908 -12.440145 0 309370 -12.440145 -12.440145 1.3861007e-07 1.9943363e-06 -1.2542031e-06 -3.2430298e-07 -12.440145 0 Loop time of 0.814578 on 1 procs for 355 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4400858554 -12.440144924 -12.440144924 Force two-norm initial, final = 0.0348108 3.49056e-07 Force max component initial, final = 0.0340551 8.84781e-08 Final line search alpha, max atom move = 0.5 4.4239e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77354 | 0.77354 | 0.77354 | 0.0 | 94.96 Neigh | 0.0033262 | 0.0033262 | 0.0033262 | 0.0 | 0.41 Comm | 0.0089753 | 0.0089753 | 0.0089753 | 0.0 | 1.10 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.02826 | | | 3.47 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309370 -12.4392 -12.4392 1.6315176 -0.49361016 0.13535579 5.2528073 -12.4392 0 309400 -12.439214 -12.439214 0.069338417 0.040951973 0.050512748 0.11655053 -12.439214 0 309500 -12.439215 -12.439215 -0.035787661 0.16876306 -0.10334149 -0.17278456 -12.439215 0 309600 -12.439216 -12.439216 -0.0065074017 0.0322496 -0.091456313 0.039684507 -12.439216 0 309700 -12.439216 -12.439216 0.071570976 0.11574091 0.042281907 0.056690115 -12.439216 0 309800 -12.439216 -12.439216 0.00017079784 0.0060494019 0.00031190432 -0.0058489127 -12.439216 0 309900 -12.439216 -12.439216 -0.0029594914 -0.012315459 -0.0022592759 0.0056962605 -12.439216 0 310000 -12.439216 -12.439216 0.00048366172 0.00080673943 0.00062591553 1.8330204e-05 -12.439216 0 310076 -12.439216 -12.439216 -1.1798213e-07 2.456249e-06 -2.4380933e-06 -3.7210215e-07 -12.439216 0 Loop time of 1.77103 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4392004383 -12.4392158915 -12.4392158915 Force two-norm initial, final = 0.0176526 1.45867e-07 Force max component initial, final = 0.0172738 2.77852e-08 Final line search alpha, max atom move = 0.5 1.38926e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 92.58 Neigh | 0.0027552 | 0.0027552 | 0.0027552 | 0.0 | 0.16 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 0.99 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.1102 | | | 6.22 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310076 -12.439163 -12.439163 0.09428772 -0.00082361979 -0.018391611 0.30207839 -12.439163 0 310100 -12.439163 -12.439163 -0.0015015983 0.00021119012 0.0041788649 -0.0088948498 -12.439163 0 310200 -12.439163 -12.439163 -0.0020961555 -0.00094089175 -0.0027555395 -0.0025920351 -12.439163 0 310271 -12.439163 -12.439163 -7.7393259e-05 0.00021043825 -4.9094551e-05 -0.00039352347 -12.439163 0 Loop time of 0.417949 on 1 procs for 195 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 = -12.4391630245 -12.4391630775 -12.4391630775 Force two-norm initial, final = 0.00101285 1.48033e-06 Force max component initial, final = 0.000993456 1.29419e-06 Final line search alpha, max atom move = 1 1.29419e-06 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39549 | 0.39549 | 0.39549 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052295 | 0.0052295 | 0.0052295 | 0.0 | 1.25 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.06 Other | | 0.01693 | | | 4.05 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310271 -12.439974 -12.439974 -1.4018454 0.47615861 -0.16767059 -4.5140243 -12.439974 0 310300 -12.439985 -12.439985 0.038661643 0.0015936421 0.088107397 0.026283889 -12.439985 0 310400 -12.439985 -12.439985 -0.018104852 -0.033646223 -0.019408296 -0.001260038 -12.439985 0 310500 -12.439985 -12.439985 -0.0055478457 -0.020115121 0.0028594113 0.00061217267 -12.439985 0 310600 -12.439985 -12.439985 -0.0044449426 0.0030134007 -0.0010900601 -0.015258168 -12.439985 0 310700 -12.439985 -12.439985 -0.00036025495 0.0041758968 -0.0061724743 0.00091581269 -12.439985 0 310800 -12.439985 -12.439985 0.00045988284 0.0042274593 -0.0065807417 0.003732931 -12.439985 0 310900 -12.439985 -12.439985 7.0217343e-05 8.2032661e-05 -0.0003186348 0.00044725417 -12.439985 0 310983 -12.439985 -12.439985 3.4359968e-06 8.6434384e-06 3.1979347e-06 -1.5333828e-06 -12.439985 0 Loop time of 1.44334 on 1 procs for 712 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.439973673 -12.4399854816 -12.4399854816 Force two-norm initial, final = 0.0151911 4.6759e-07 Force max component initial, final = 0.0148455 1.18629e-07 Final line search alpha, max atom move = 0.5 5.93143e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.368 | 1.368 | 1.368 | 0.0 | 94.78 Neigh | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.07 Comm | 0.017516 | 0.017516 | 0.017516 | 0.0 | 1.21 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.06 Other | | 0.05584 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 310983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310983 -12.441645 -12.441645 -2.8690518 0.91914752 -0.31269139 -9.2136114 -12.441645 0 311000 -12.441688 -12.441688 -0.14567518 -0.32417178 -0.07420414 -0.038649618 -12.441688 0 311100 -12.441694 -12.441694 0.038919075 -0.2346058 0.23581271 0.11555032 -12.441694 0 311200 -12.441695 -12.441695 -0.039720559 -0.0022988496 -0.064310921 -0.052551906 -12.441695 0 311300 -12.441695 -12.441695 -0.028143521 -0.018220882 -0.049392528 -0.016817153 -12.441695 0 311400 -12.441695 -12.441695 0.0025971334 -0.016427793 0.004023874 0.02019532 -12.441695 0 311500 -12.441695 -12.441695 0.002507412 0.0028700228 -0.016409171 0.021061384 -12.441695 0 311600 -12.441695 -12.441695 8.4367745e-05 -0.0072630177 -0.00090137557 0.0084174965 -12.441695 0 311700 -12.441695 -12.441695 -0.0025180194 -0.002945082 -0.0020285721 -0.0025804041 -12.441695 0 311800 -12.441695 -12.441695 -0.0014097018 -0.00032219773 -0.0012125006 -0.0026944069 -12.441695 0 311900 -12.441695 -12.441695 -0.00054944764 -0.00060409597 0.00088800598 -0.0019322529 -12.441695 0 312000 -12.441695 -12.441695 -0.00015356081 0.001913002 -0.00048655023 -0.0018871342 -12.441695 0 312100 -12.441695 -12.441695 -0.00039225348 0.0012825538 -0.004180569 0.0017212548 -12.441695 0 312200 -12.441695 -12.441695 -0.00029330431 -0.00015089585 -0.00041921447 -0.00030980262 -12.441695 0 312300 -12.441695 -12.441695 4.0389133e-06 1.2546326e-05 7.5124671e-06 -7.9420532e-06 -12.441695 0 312400 -12.441695 -12.441695 3.7275722e-09 1.2633111e-07 3.3014944e-08 -1.4816333e-07 -12.441695 0 312415 -12.441695 -12.441695 3.6976642e-09 7.3717196e-09 -1.9018586e-08 2.2739859e-08 -12.441695 0 Loop time of 3.0549 on 1 procs for 1432 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4416446662 -12.4416948523 -12.4416948523 Force two-norm initial, final = 0.0309861 9.50127e-10 Force max component initial, final = 0.0302993 1.8062e-10 Final line search alpha, max atom move = 0.5 9.03099e-11 Iterations, force evaluations = 1432 2855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8909 | 2.8909 | 2.8909 | 0.0 | 94.63 Neigh | 0.0040355 | 0.0040355 | 0.0040355 | 0.0 | 0.13 Comm | 0.045924 | 0.045924 | 0.045924 | 0.0 | 1.50 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.05 Other | | 0.1121 | | | 3.67 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 312415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312415 -12.444199 -12.444199 -4.3174784 1.3110447 -0.45324883 -13.810231 -12.444199 0 312500 -12.444311 -12.444311 -0.044859101 -0.2810356 -0.10931836 0.25577665 -12.444311 0 312600 -12.444313 -12.444313 0.066252545 -0.035778106 0.077405004 0.15713074 -12.444313 0 312700 -12.444313 -12.444313 0.0076809097 -0.24880608 0.012589551 0.25925926 -12.444313 0 312800 -12.444314 -12.444314 -0.011721858 -0.02425904 0.010865536 -0.02177207 -12.444314 0 312900 -12.444314 -12.444314 -0.00048207883 -0.00034591127 -0.0012351144 0.00013478921 -12.444314 0 313000 -12.444314 -12.444314 -0.00015805537 0.0002073667 -0.00042787183 -0.00025366098 -12.444314 0 313100 -12.444314 -12.444314 -2.9800968e-05 1.1995588e-05 -1.7846915e-05 -8.3551578e-05 -12.444314 0 313132 -12.444314 -12.444314 -1.0861099e-08 6.3347109e-07 -3.7676859e-07 -2.892858e-07 -12.444314 0 Loop time of 1.62491 on 1 procs for 717 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4441993423 -12.4443144093 -12.4443144093 Force two-norm initial, final = 0.0464216 5.63492e-08 Force max component initial, final = 0.0454093 1.19316e-08 Final line search alpha, max atom move = 0.5 5.9658e-09 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 93.20 Neigh | 0.0057921 | 0.0057921 | 0.0057921 | 0.0 | 0.36 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 1.17 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.05 Other | | 0.08479 | | | 5.22 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 313132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313132 -12.447669 -12.447669 -5.7519733 1.6320084 -0.58729581 -18.300632 -12.447669 0 313200 -12.447874 -12.447874 -0.19243225 -0.22262344 -0.16343514 -0.19123818 -12.447874 0 313300 -12.447876 -12.447876 -0.0097521134 -0.0075142412 -0.015820052 -0.0059220467 -12.447876 0 313400 -12.447876 -12.447876 -0.0015815841 -0.0022461247 -0.0016454989 -0.00085312862 -12.447876 0 313500 -12.447876 -12.447876 -0.00066629751 -0.0020992318 -0.0022553527 0.002355692 -12.447876 0 313600 -12.447876 -12.447876 -0.00096563528 -0.0010424024 -0.0011033912 -0.00075111227 -12.447876 0 313700 -12.447876 -12.447876 -6.0631118e-05 -9.0891341e-07 -1.1820178e-05 -0.00016916426 -12.447876 0 313800 -12.447876 -12.447876 2.1205873e-06 6.7210802e-06 5.5461417e-06 -5.9054601e-06 -12.447876 0 313838 -12.447876 -12.447876 -4.1196761e-09 3.9971523e-10 -7.7988182e-09 -4.9599252e-09 -12.447876 0 Loop time of 1.55956 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.447669305 -12.4478756389 -12.4478756389 Force two-norm initial, final = 0.0614812 9.38129e-10 Force max component initial, final = 0.0601619 2.12159e-10 Final line search alpha, max atom move = 0.5 1.0608e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 93.87 Neigh | 0.0097396 | 0.0097396 | 0.0097396 | 0.0 | 0.62 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 1.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.05609 | | | 3.60 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 313838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313838 -12.452115 -12.452115 -6.5071966 2.7149282 -0.5690366 -21.667481 -12.452115 0 313900 -12.452417 -12.452417 0.47775448 0.67569045 0.44794492 0.30962808 -12.452417 0 314000 -12.452423 -12.452423 -0.013751735 0.042681715 -0.21223897 0.12830205 -12.452423 0 314100 -12.452423 -12.452423 -0.005922677 -0.0086565366 -0.009688021 0.00057652679 -12.452423 0 314200 -12.452423 -12.452423 -0.00022742353 -0.00078644633 0.00030055637 -0.00019638063 -12.452423 0 314241 -12.452423 -12.452423 -0.00037077711 -0.0012863104 0.00026932699 -9.5347963e-05 -12.452423 0 Loop time of 1.16846 on 1 procs for 403 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 = -12.4521147716 -12.4524233375 -12.4524233375 Force two-norm initial, final = 0.0731318 4.5168e-06 Force max component initial, final = 0.0712107 4.22594e-06 Final line search alpha, max atom move = 1 4.22594e-06 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 91.81 Neigh | 0.032125 | 0.032125 | 0.032125 | 0.0 | 2.75 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 1.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.05 Other | | 0.05044 | | | 4.32 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 314241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314241 -12.457539 -12.457539 -8.5606115 1.9251137 -0.8185376 -26.788411 -12.457539 0 314300 -12.457987 -12.457987 -0.41387499 -0.47713958 -0.21076698 -0.5537184 -12.457987 0 314400 -12.458 -12.458 0.18785699 0.2777443 0.098968302 0.18685837 -12.458 0 314500 -12.458001 -12.458001 -0.0025877281 0.0010891131 -0.016748574 0.0078962766 -12.458001 0 314600 -12.458001 -12.458001 0.0077864343 0.015946846 0.02203211 -0.014619653 -12.458001 0 314700 -12.458001 -12.458001 -0.0032062225 0.0033012939 -0.0028472933 -0.010072668 -12.458001 0 314800 -12.458001 -12.458001 0.00021956469 0.00017663282 -5.0913048e-05 0.0005329743 -12.458001 0 314801 -12.458001 -12.458001 -0.00041175156 -0.00040100631 -0.00077503941 -5.9208941e-05 -12.458001 0 Loop time of 1.54886 on 1 procs for 560 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 = -12.4575385425 -12.4580005861 -12.4580005861 Force two-norm initial, final = 0.0898603 2.98743e-06 Force max component initial, final = 0.0880131 2.54547e-06 Final line search alpha, max atom move = 1 2.54547e-06 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 92.65 Neigh | 0.010974 | 0.010974 | 0.010974 | 0.0 | 0.71 Comm | 0.033184 | 0.033184 | 0.033184 | 0.0 | 2.14 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.06876 | | | 4.44 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 314801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314801 -12.463954 -12.463954 -9.5209556 2.5128302 -0.66096975 -30.414727 -12.463954 0 314900 -12.46456 -12.46456 -0.24319624 -0.39751373 -0.22956062 -0.10251437 -12.46456 0 315000 -12.464564 -12.464564 -0.020389233 -0.013132384 -0.033866708 -0.014168608 -12.464564 0 315100 -12.464564 -12.464564 0.013288093 -0.00033219562 0.019938154 0.02025832 -12.464564 0 315200 -12.464564 -12.464564 -0.0014864645 -0.0020652491 -0.0016715728 -0.00072257151 -12.464564 0 315300 -12.464564 -12.464564 0.00016315241 0.0002612191 0.00016353279 6.4705353e-05 -12.464564 0 315367 -12.464564 -12.464564 -6.1292272e-06 -0.00017301245 -6.4793659e-05 0.00021941842 -12.464564 0 Loop time of 1.45703 on 1 procs for 566 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 = -12.4639543206 -12.4645642395 -12.4645642395 Force two-norm initial, final = 0.102081 1.01672e-06 Force max component initial, final = 0.0998872 7.2063e-07 Final line search alpha, max atom move = 1 7.2063e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 93.96 Neigh | 0.015173 | 0.015173 | 0.015173 | 0.0 | 1.04 Comm | 0.017622 | 0.017622 | 0.017622 | 0.0 | 1.21 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.05431 | | | 3.73 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 315367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315367 -12.471339 -12.471339 -11.699256 0.53015482 -0.92691503 -34.701009 -12.471339 0 315400 -12.472074 -12.472074 -0.61535697 -0.5387836 -1.0516423 -0.25564497 -12.472074 0 315500 -12.472124 -12.472124 0.13162959 -0.050039576 0.46321923 -0.018290876 -12.472124 0 315600 -12.472126 -12.472126 0.027259473 -0.072818577 0.044737836 0.10985916 -12.472126 0 315700 -12.472127 -12.472127 -0.039181089 -0.06868689 -0.071875015 0.023018639 -12.472127 0 315800 -12.472128 -12.472128 -0.01435103 -0.0048843314 -0.016832328 -0.021336431 -12.472128 0 315900 -12.472128 -12.472128 -0.00090734415 -0.0014105765 -0.00022590445 -0.0010855515 -12.472128 0 316000 -12.472128 -12.472128 -4.0533845e-05 -3.381682e-05 -6.0219968e-05 -2.7564747e-05 -12.472128 0 316001 -12.472128 -12.472128 5.2372301e-05 0.00017043456 -0.00014444487 0.00013112721 -12.472128 0 Loop time of 1.8633 on 1 procs for 634 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 = -12.4713389756 -12.4721281141 -12.4721281141 Force two-norm initial, final = 0.11602 8.54065e-07 Force max component initial, final = 0.113913 5.59155e-07 Final line search alpha, max atom move = 1 5.59155e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.734 | 1.734 | 1.734 | 0.0 | 93.06 Neigh | 0.019371 | 0.019371 | 0.019371 | 0.0 | 1.04 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 1.04 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.08948 | | | 4.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 316001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316001 -12.479587 -12.479587 -11.908326 0.78074815 -1.3049458 -35.20078 -12.479587 0 316100 -12.480451 -12.480451 -0.12628278 0.11993834 0.53501759 -1.0338043 -12.480451 0 316200 -12.480458 -12.480458 0.052094846 0.077785337 0.23905521 -0.16055601 -12.480458 0 316300 -12.480459 -12.480459 -0.084595517 -0.15527212 -0.10176867 0.0032542393 -12.480459 0 316400 -12.480459 -12.480459 -0.076022359 -0.11616937 -0.04243085 -0.06946686 -12.480459 0 316500 -12.480459 -12.480459 0.009302734 0.00013901961 0.012854374 0.014914809 -12.480459 0 316600 -12.480459 -12.480459 -0.0018698213 -0.0023637096 0.0003555796 -0.003601334 -12.480459 0 316700 -12.480459 -12.480459 0.0004458189 -5.7701254e-05 -0.000301417 0.0016965749 -12.480459 0 316800 -12.480459 -12.480459 7.0141186e-06 9.5503282e-05 0.00011924571 -0.00019370664 -12.480459 0 316878 -12.480459 -12.480459 5.83693e-05 0.00010327448 9.9867649e-05 -2.8034231e-05 -12.480459 0 Loop time of 2.06492 on 1 procs for 877 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 = -12.479586872 -12.4804588084 -12.4804588084 Force two-norm initial, final = 0.117917 4.86575e-07 Force max component initial, final = 0.115494 3.38631e-07 Final line search alpha, max atom move = 1 3.38631e-07 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9465 | 1.9465 | 1.9465 | 0.0 | 94.27 Neigh | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.88 Comm | 0.024581 | 0.024581 | 0.024581 | 0.0 | 1.19 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.05 Other | | 0.07434 | | | 3.60 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 316878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316878 -12.488245 -12.488245 -12.865957 -0.87656417 -0.6123724 -37.108935 -12.488245 0 316900 -12.489066 -12.489066 0.34412504 -1.0740254 -3.4704645 5.5768651 -12.489066 0 317000 -12.489165 -12.489165 0.33383778 0.47384956 0.29388524 0.23377854 -12.489165 0 317100 -12.489169 -12.489169 0.25788385 0.060495507 -0.1819403 0.89509636 -12.489169 0 317200 -12.489175 -12.489175 -0.27877864 -0.15510631 -0.14472917 -0.53650042 -12.489175 0 317300 -12.48918 -12.48918 -0.013823456 0.015811362 -0.030101073 -0.027180656 -12.48918 0 317400 -12.48918 -12.48918 -0.015557944 -0.051386129 0.013607652 -0.0088953553 -12.48918 0 317500 -12.48918 -12.48918 -0.00095908916 -0.004680001 0.0031205225 -0.001317789 -12.48918 0 317589 -12.48918 -12.48918 1.3274762e-07 -1.041782e-05 -3.1928186e-06 1.4008882e-05 -12.48918 0 Loop time of 2.04499 on 1 procs for 711 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4882450947 -12.4891804646 -12.4891804646 Force two-norm initial, final = 0.124058 1.42314e-07 Force max component initial, final = 0.121691 4.59417e-08 Final line search alpha, max atom move = 0.5 2.29708e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8972 | 1.8972 | 1.8972 | 0.0 | 92.77 Neigh | 0.026617 | 0.026617 | 0.026617 | 0.0 | 1.30 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 1.00 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.05 Other | | 0.09959 | | | 4.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 317589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317589 -12.496655 -12.496655 -11.869526 -1.953655 0.095154465 -33.750079 -12.496655 0 317600 -12.4973 -12.4973 -4.2277251 -5.1917028 -4.474227 -3.0172454 -12.4973 0 317700 -12.497453 -12.497453 -0.0044801227 -0.05201399 0.057725591 -0.019151969 -12.497453 0 317800 -12.497453 -12.497453 0.0093130439 0.015673992 -0.0036119353 0.015877075 -12.497453 0 317900 -12.497454 -12.497454 0.011982856 0.033451844 0.012403913 -0.0099071888 -12.497454 0 318000 -12.497454 -12.497454 0.0025465036 -0.004393202 0.008872939 0.0031597738 -12.497454 0 318100 -12.497454 -12.497454 0.00027127624 0.00021122487 0.00052496768 7.763617e-05 -12.497454 0 318200 -12.497454 -12.497454 -5.4269706e-05 -7.1698826e-05 6.7219724e-06 -9.7832263e-05 -12.497454 0 318295 -12.497454 -12.497454 -8.2542162e-09 -2.127414e-07 5.6234541e-07 -3.7436666e-07 -12.497454 0 Loop time of 1.77829 on 1 procs for 706 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4966552473 -12.4974535444 -12.4974535444 Force two-norm initial, final = 0.113053 4.43888e-08 Force max component initial, final = 0.110616 7.98007e-09 Final line search alpha, max atom move = 0.5 3.99004e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6564 | 1.6564 | 1.6564 | 0.0 | 93.15 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 0.84 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 1.06 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.08698 | | | 4.89 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 318295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318295 -12.503635 -12.503635 -9.1151494 -1.715918 1.3336473 -26.963177 -12.503635 0 318300 -12.503967 -12.503967 6.6051953 12.946652 12.552472 -5.6835375 -12.503967 0 318400 -12.504141 -12.504141 0.039852704 0.082231457 0.15942221 -0.12209555 -12.504141 0 318500 -12.504143 -12.504143 0.0040590524 0.030265013 0.097197285 -0.11528514 -12.504143 0 318600 -12.504143 -12.504143 0.18634253 0.18186288 0.11648671 0.26067802 -12.504143 0 318700 -12.504144 -12.504144 0.011257645 0.016231106 0.0069271043 0.010614725 -12.504144 0 318800 -12.504144 -12.504144 0.021794101 0.019590584 0.013611296 0.032180425 -12.504144 0 318900 -12.504144 -12.504144 -0.0012604201 -0.001055266 0.00089906696 -0.0036250612 -12.504144 0 319000 -12.504144 -12.504144 -0.00014872322 -0.00014534582 -0.00014814572 -0.00015267811 -12.504144 0 319100 -12.504144 -12.504144 0.00025183624 0.00023159112 0.0010173161 -0.00049339852 -12.504144 0 319200 -12.504144 -12.504144 0.00021085594 0.00031922005 0.00026472929 4.8618469e-05 -12.504144 0 319300 -12.504144 -12.504144 1.1305404e-05 2.2728141e-05 2.3094365e-05 -1.1906293e-05 -12.504144 0 319352 -12.504144 -12.504144 -1.6153867e-08 -3.2094169e-08 1.9903946e-07 -2.1540689e-07 -12.504144 0 Loop time of 2.34007 on 1 procs for 1057 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.503634644 -12.5041436937 -12.5041436937 Force two-norm initial, final = 0.0904621 7.75676e-08 Force max component initial, final = 0.0883302 1.57244e-08 Final line search alpha, max atom move = 0.5 7.86219e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2166 | 2.2166 | 2.2166 | 0.0 | 94.72 Neigh | 0.0085218 | 0.0085218 | 0.0085218 | 0.0 | 0.36 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 1.15 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.05 Other | | 0.08657 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 319352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319352 -12.507975 -12.507975 -5.4858373 -3.1233422 2.7715274 -16.105697 -12.507975 0 319400 -12.508144 -12.508144 -0.020330792 -0.371244 0.39242604 -0.082174413 -12.508144 0 319500 -12.50815 -12.50815 0.12922946 -0.11615731 0.41379423 0.090051478 -12.50815 0 319600 -12.508151 -12.508151 0.10751996 0.16574111 0.13429994 0.022518833 -12.508151 0 319700 -12.508152 -12.508152 0.13439994 0.19862348 0.045133349 0.15944299 -12.508152 0 319800 -12.508152 -12.508152 0.017808659 0.057054131 -0.03639657 0.032768416 -12.508152 0 319900 -12.508152 -12.508152 0.00026656487 0.00091760065 -0.00061352749 0.00049562143 -12.508152 0 320000 -12.508152 -12.508152 0.00013795351 0.00068959378 -0.00015888941 -0.00011684385 -12.508152 0 320058 -12.508152 -12.508152 6.6026569e-08 3.7137202e-06 -3.1097617e-07 -3.2046643e-06 -12.508152 0 Loop time of 2.08058 on 1 procs for 706 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5079752463 -12.5081520206 -12.5081520206 Force two-norm initial, final = 0.0555807 3.47319e-07 Force max component initial, final = 0.0527425 7.28603e-08 Final line search alpha, max atom move = 0.5 3.64302e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9924 | 1.9924 | 1.9924 | 0.0 | 95.76 Neigh | 0.008007 | 0.008007 | 0.008007 | 0.0 | 0.38 Comm | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.04 Other | | 0.06065 | | | 2.92 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 320058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320058 -12.508798 -12.508798 -1.03488 -4.9993472 4.260466 -2.3657588 -12.508798 0 320100 -12.508803 -12.508803 0.083274572 0.02493922 0.40511502 -0.18023052 -12.508803 0 320200 -12.508803 -12.508803 0.0045003695 0.018189737 0.0024469687 -0.0071355973 -12.508803 0 320300 -12.508803 -12.508803 3.7810459e-06 -5.7747908e-05 0.0001579102 -8.8819155e-05 -12.508803 0 320400 -12.508803 -12.508803 -4.7973004e-07 1.8681108e-06 -8.2612557e-07 -2.4811753e-06 -12.508803 0 320405 -12.508803 -12.508803 -8.8514591e-06 -1.3897851e-05 -5.8909795e-06 -6.7655471e-06 -12.508803 0 Loop time of 0.744012 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5087977286 -12.508802931 -12.508802931 Force two-norm initial, final = 0.0229152 5.43782e-08 Force max component initial, final = 0.0163685 4.55067e-08 Final line search alpha, max atom move = 1 4.55067e-08 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70481 | 0.70481 | 0.70481 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089519 | 0.0089519 | 0.0089519 | 0.0 | 1.20 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.05 Other | | 0.02977 | | | 4.00 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 320405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320405 -12.506253 -12.506253 3.7552853 -5.617146 5.5901331 11.292869 -12.506253 0 320500 -12.506331 -12.506331 -0.14307726 -0.24084722 0.069260912 -0.25764547 -12.506331 0 320600 -12.506335 -12.506335 -0.10062654 -0.039883002 0.12003966 -0.38203629 -12.506335 0 320700 -12.506336 -12.506336 -0.095841488 -0.17504739 -0.068404061 -0.044073008 -12.506336 0 320800 -12.506336 -12.506336 0.0027468417 0.011789579 0.0081802166 -0.01172927 -12.506336 0 320900 -12.506336 -12.506336 0.0039072753 0.005796549 0.0040306456 0.0018946311 -12.506336 0 321000 -12.506336 -12.506336 0.0015048005 0.0035166707 0.0014979026 -0.00050017193 -12.506336 0 321100 -12.506336 -12.506336 2.5910997e-05 8.7499637e-05 0.0002817339 -0.00029150054 -12.506336 0 321200 -12.506336 -12.506336 2.6000368e-05 7.4992003e-05 -1.6588094e-05 1.9597195e-05 -12.506336 0 321300 -12.506336 -12.506336 8.9419105e-06 2.7615912e-05 -8.6430921e-06 7.8529114e-06 -12.506336 0 321374 -12.506336 -12.506336 5.7514705e-06 7.386754e-07 1.1225978e-05 5.2897587e-06 -12.506336 0 Loop time of 2.07662 on 1 procs for 969 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 = -12.5062530898 -12.5063357531 -12.5063357531 Force two-norm initial, final = 0.0458326 9.50493e-08 Force max component initial, final = 0.036973 3.6754e-08 Final line search alpha, max atom move = 1 3.6754e-08 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9631 | 1.9631 | 1.9631 | 0.0 | 94.53 Neigh | 0.00243 | 0.00243 | 0.00243 | 0.0 | 0.12 Comm | 0.026518 | 0.026518 | 0.026518 | 0.0 | 1.28 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.07 Other | | 0.0829 | | | 3.99 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 321374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321374 -12.501412 -12.501412 7.3531874 -5.740198 6.2839626 21.515798 -12.501412 0 321400 -12.501664 -12.501664 -0.33980143 0.46110077 -0.19926021 -1.2812449 -12.501664 0 321500 -12.501691 -12.501691 -0.006150288 0.023512441 0.11270931 -0.15467261 -12.501691 0 321600 -12.501691 -12.501691 -0.00042381814 0.0070045405 -0.00070991192 -0.007566083 -12.501691 0 321700 -12.501691 -12.501691 0.0005186386 0.0092039656 5.3470312e-05 -0.0077015202 -12.501691 0 321800 -12.501691 -12.501691 1.2969176e-05 0.00015486495 0.00014176856 -0.00025772598 -12.501691 0 321900 -12.501691 -12.501691 3.9594654e-07 -2.2091385e-06 -1.9872552e-06 5.3842333e-06 -12.501691 0 322000 -12.501691 -12.501691 4.2894738e-08 1.8993737e-07 1.8039326e-07 -2.4164642e-07 -12.501691 0 322100 -12.501691 -12.501691 1.6152634e-08 2.9920713e-08 3.6516231e-09 1.4885566e-08 -12.501691 0 322200 -12.501691 -12.501691 5.253026e-09 9.8995775e-09 1.2704265e-10 5.7324579e-09 -12.501691 0 322300 -12.501691 -12.501691 1.2657353e-09 -5.7515149e-10 2.7229862e-09 1.6493713e-09 -12.501691 0 322369 -12.501691 -12.501691 -2.9551501e-10 1.4509379e-10 -6.7667291e-10 -3.549659e-10 -12.501691 0 Loop time of 3.62299 on 1 procs for 995 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 = -12.5014118139 -12.5016911879 -12.5016911879 Force two-norm initial, final = 0.0771835 2.64447e-12 Force max component initial, final = 0.0704518 2.21599e-12 Final line search alpha, max atom move = 1 2.21599e-12 Iterations, force evaluations = 995 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4453 | 3.4453 | 3.4453 | 0.0 | 95.10 Neigh | 0.0097339 | 0.0097339 | 0.0097339 | 0.0 | 0.27 Comm | 0.04412 | 0.04412 | 0.04412 | 0.0 | 1.22 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.04 Other | | 0.1221 | | | 3.37 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 322369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322369 -12.496752 -12.496752 7.5388843 1.6212064 -0.33923957 21.334686 -12.496752 0 322400 -12.496998 -12.496998 0.53652397 0.53525855 0.24530519 0.82900815 -12.496998 0 322500 -12.497019 -12.497019 -0.026282622 -0.031254732 -0.067796498 0.020203364 -12.497019 0 322600 -12.497019 -12.497019 -0.031147825 0.016303079 -0.069738006 -0.040008548 -12.497019 0 322700 -12.497019 -12.497019 -0.0050502517 -0.0069127418 -0.010693128 0.0024551142 -12.497019 0 322800 -12.497019 -12.497019 0.0047207871 0.0097137333 0.0061768121 -0.0017281839 -12.497019 0 322900 -12.497019 -12.497019 -0.00071259988 0.002248138 0.0008492626 -0.0052352002 -12.497019 0 323000 -12.497019 -12.497019 -0.0033493669 -0.0018905356 -0.0029303792 -0.0052271858 -12.497019 0 323100 -12.497019 -12.497019 0.00028011246 0.00019720775 0.0012211723 -0.00057804263 -12.497019 0 323174 -12.497019 -12.497019 -0.00021794869 -0.00019391613 -0.00027939969 -0.00018053024 -12.497019 0 Loop time of 2.60482 on 1 procs for 805 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 = -12.4967516047 -12.4970194751 -12.4970194751 Force two-norm initial, final = 0.0715665 1.33951e-06 Force max component initial, final = 0.0698759 9.15368e-07 Final line search alpha, max atom move = 1 9.15368e-07 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4841 | 2.4841 | 2.4841 | 0.0 | 95.37 Neigh | 0.012332 | 0.012332 | 0.012332 | 0.0 | 0.47 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.04 Other | | 0.08489 | | | 3.26 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 323174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323174 -12.490421 -12.490421 10.380313 -3.9747588 5.4509833 29.664716 -12.490421 0 323200 -12.490865 -12.490865 -0.093195536 -0.98383372 0.58368335 0.12056376 -12.490865 0 323300 -12.49092 -12.49092 0.056645457 0.056083168 0.085017782 0.02883542 -12.49092 0 323400 -12.490921 -12.490921 -0.005234156 0.013202303 -0.053347475 0.024442704 -12.490921 0 323500 -12.490921 -12.490921 -0.0043046446 -0.0089189059 -0.00027475094 -0.0037202769 -12.490921 0 323600 -12.490921 -12.490921 0.005872988 0.0058568849 0.0040878387 0.0076742405 -12.490921 0 323700 -12.490921 -12.490921 0.0011405032 0.0018755624 0.0015814489 -3.5501737e-05 -12.490921 0 323800 -12.490921 -12.490921 0.00017772972 0.0033174205 0.0008251541 -0.0036093855 -12.490921 0 323898 -12.490921 -12.490921 -2.1158403e-06 -1.8299026e-05 -1.9902355e-05 3.1853861e-05 -12.490921 0 Loop time of 1.67482 on 1 procs for 724 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4904211095 -12.4909207349 -12.4909207349 Force two-norm initial, final = 0.101652 2.19701e-07 Force max component initial, final = 0.0971835 1.0435e-07 Final line search alpha, max atom move = 0.5 5.2175e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 93.90 Neigh | 0.023779 | 0.023779 | 0.023779 | 0.0 | 1.42 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 1.15 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.0579 | | | 3.46 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 323898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323898 -12.484391 -12.484391 10.035244 -4.4779816 4.9698035 29.613909 -12.484391 0 323900 -12.484419 -12.484419 -0.31502265 1.5182523 1.1344651 -3.5977853 -12.484419 0 324000 -12.484879 -12.484879 0.001127323 0.026163108 -0.0094381273 -0.013343011 -12.484879 0 324100 -12.484881 -12.484881 0.0083468468 0.038963211 -0.0018201844 -0.012102486 -12.484881 0 324200 -12.484881 -12.484881 -0.0038321663 -0.0042479085 -0.00025452718 -0.0069940634 -12.484881 0 324300 -12.484881 -12.484881 0.00067286075 -2.1409294e-05 0.00028138292 0.0017586086 -12.484881 0 324400 -12.484881 -12.484881 -0.00014282189 -0.00013505232 -0.00014579121 -0.00014762213 -12.484881 0 324500 -12.484881 -12.484881 4.3468097e-06 8.549829e-06 6.1831722e-06 -1.692572e-06 -12.484881 0 324580 -12.484881 -12.484881 -5.3665324e-09 7.4810473e-08 7.3799688e-08 -1.6470976e-07 -12.484881 0 Loop time of 2.56543 on 1 procs for 682 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 = -12.4843909721 -12.4848807464 -12.4848807464 Force two-norm initial, final = 0.10144 6.49235e-10 Force max component initial, final = 0.0970514 5.39765e-10 Final line search alpha, max atom move = 1 5.39765e-10 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3721 | 2.3721 | 2.3721 | 0.0 | 92.46 Neigh | 0.013679 | 0.013679 | 0.013679 | 0.0 | 0.53 Comm | 0.051422 | 0.051422 | 0.051422 | 0.0 | 2.00 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.04 Other | | 0.1271 | | | 4.96 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 324580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324580 -12.478973 -12.478973 9.1585976 -3.9208343 4.2799224 27.116705 -12.478973 0 324600 -12.479323 -12.479323 -0.024618053 1.8028259 -1.409811 -0.46686907 -12.479323 0 324700 -12.479379 -12.479379 0.03071305 -0.19737515 0.1433187 0.1461956 -12.479379 0 324800 -12.479381 -12.479381 0.0056552759 -0.0041742497 0.046766898 -0.025626821 -12.479381 0 324900 -12.479381 -12.479381 0.0018064779 0.0050624192 0.0026350801 -0.0022780657 -12.479381 0 324983 -12.479381 -12.479381 7.7178285e-05 -0.00039444162 0.00026817931 0.00035779716 -12.479381 0 Loop time of 0.939043 on 1 procs for 403 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 = -12.478973078 -12.4793809926 -12.4793809926 Force two-norm initial, final = 0.0926597 2.1531e-06 Force max component initial, final = 0.0888989 1.29367e-06 Final line search alpha, max atom move = 1 1.29367e-06 Iterations, force evaluations = 403 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8727 | 0.8727 | 0.8727 | 0.0 | 92.94 Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 1.19 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.03149 | | | 3.35 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 324983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324983 -12.474423 -12.474423 7.4303233 -3.8905186 3.1963187 22.98517 -12.474423 0 325000 -12.474675 -12.474675 -0.17100266 0.7219968 -0.013775746 -1.221229 -12.474675 0 325100 -12.474717 -12.474717 -0.12575216 -0.084851745 -0.073214331 -0.2191904 -12.474717 0 325200 -12.474718 -12.474718 0.0022031773 0.0035883638 -0.0083490975 0.011370266 -12.474718 0 325300 -12.474718 -12.474718 0.0036240866 0.0063176819 0.007643121 -0.0030885429 -12.474718 0 325400 -12.474718 -12.474718 0.00018348523 0.00019698663 0.00045863452 -0.00010516545 -12.474718 0 325483 -12.474718 -12.474718 0.00099191592 0.00096773241 0.00080398825 0.0012040271 -12.474718 0 Loop time of 1.08685 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4744228128 -12.4747178997 -12.4747178997 Force two-norm initial, final = 0.0786174 5.78902e-06 Force max component initial, final = 0.0753792 3.94848e-06 Final line search alpha, max atom move = 1 3.94848e-06 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 93.71 Neigh | 0.0069721 | 0.0069721 | 0.0069721 | 0.0 | 0.64 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 1.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.10 Other | | 0.04535 | | | 4.17 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 325483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325483 -12.47084 -12.47084 6.1387058 -2.5907772 2.6601207 18.346774 -12.47084 0 325500 -12.471 -12.471 0.12074947 0.73731624 -0.077490191 -0.29757765 -12.471 0 325600 -12.471028 -12.471028 -0.092107779 0.12956648 -0.30515001 -0.1007398 -12.471028 0 325700 -12.471028 -12.471028 0.019640218 0.10822379 -0.13145333 0.082150186 -12.471028 0 325800 -12.471028 -12.471028 0.12260672 0.1134164 0.13042657 0.12397718 -12.471028 0 325900 -12.471029 -12.471029 0.034147998 0.016145739 0.066757765 0.019540491 -12.471029 0 326000 -12.471029 -12.471029 -0.0015248702 -0.0012020088 -0.0022118834 -0.0011607184 -12.471029 0 326100 -12.471029 -12.471029 2.289834e-05 1.6312401e-05 1.773675e-05 3.4645869e-05 -12.471029 0 326189 -12.471029 -12.471029 -1.0987587e-09 -1.4192585e-09 -8.6132669e-10 -1.0156908e-09 -12.471029 0 Loop time of 1.44082 on 1 procs for 706 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 = -12.4708396649 -12.471028593 -12.471028593 Force two-norm initial, final = 0.0625471 2.36663e-10 Force max component initial, final = 0.0601852 5.62618e-11 Final line search alpha, max atom move = 0.5 2.81309e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 94.22 Neigh | 0.005038 | 0.005038 | 0.005038 | 0.0 | 0.35 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 1.30 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.05848 | | | 4.06 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 326189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326189 -12.468285 -12.468285 5.0752817 -1.2560039 2.3096592 14.17219 -12.468285 0 326200 -12.468369 -12.468369 -0.70041265 -0.42186255 -2.4146216 0.73524617 -12.468369 0 326300 -12.46839 -12.46839 -0.34408572 -0.17464328 -0.83579488 -0.02181899 -12.46839 0 326400 -12.468392 -12.468392 -0.032922504 0.0028344033 -0.062215413 -0.039386503 -12.468392 0 326500 -12.468392 -12.468392 -0.0073700102 0.025228233 -0.008769882 -0.038568381 -12.468392 0 326600 -12.468392 -12.468392 -0.010600411 0.0063197358 -0.02549622 -0.01262475 -12.468392 0 326700 -12.468392 -12.468392 -2.6736221e-05 0.0076848934 -0.002143573 -0.0056215291 -12.468392 0 326800 -12.468392 -12.468392 0.0021993533 0.0024367391 0.0025890025 0.0015723184 -12.468392 0 326898 -12.468392 -12.468392 4.5751962e-08 -5.8467965e-06 -8.7867725e-07 6.8627297e-06 -12.468392 0 Loop time of 2.44336 on 1 procs for 709 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4682851383 -12.4683917115 -12.4683917115 Force two-norm initial, final = 0.0480853 2.56833e-07 Force max component initial, final = 0.0465022 4.56376e-08 Final line search alpha, max atom move = 0.5 2.28188e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3354 | 2.3354 | 2.3354 | 0.0 | 95.58 Neigh | 0.0028636 | 0.0028636 | 0.0028636 | 0.0 | 0.12 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 0.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.08587 | | | 3.51 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 326898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326898 -12.466744 -12.466744 1.9768297 -1.5892451 0.52455506 6.9951791 -12.466744 0 326900 -12.466746 -12.466746 0.10524579 0.62280555 0.48006099 -0.78712916 -12.466746 0 327000 -12.466775 -12.466775 -0.39235895 -0.67916491 -0.30171128 -0.19620067 -12.466775 0 327100 -12.466776 -12.466776 -0.10461996 -0.25020252 0.034815951 -0.098473312 -12.466776 0 327200 -12.466776 -12.466776 0.0036418198 -0.02731521 0.033737095 0.0045035747 -12.466776 0 327300 -12.466776 -12.466776 0.003936636 0.013102905 -0.00042090559 -0.00087209149 -12.466776 0 327400 -12.466776 -12.466776 0.0090094581 0.021469494 -0.0018402104 0.0073990908 -12.466776 0 327500 -12.466776 -12.466776 0.004486178 0.0086636941 0.00077907527 0.0040157646 -12.466776 0 327600 -12.466776 -12.466776 1.1465007e-05 1.9476121e-05 1.1746391e-05 3.1725097e-06 -12.466776 0 327605 -12.466776 -12.466776 -1.7529498e-07 9.3757155e-08 -4.4349935e-07 -1.7614274e-07 -12.466776 0 Loop time of 1.57207 on 1 procs for 707 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4667439336 -12.4667759478 -12.4667759478 Force two-norm initial, final = 0.0241203 1.06012e-07 Force max component initial, final = 0.0229573 2.69024e-08 Final line search alpha, max atom move = 0.5 1.34512e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 95.02 Neigh | 0.0029979 | 0.0029979 | 0.0029979 | 0.0 | 0.19 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 1.15 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.05613 | | | 3.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 327605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327605 -12.466189 -12.466189 0.94617363 -0.38072582 0.38663492 2.8326118 -12.466189 0 327700 -12.466193 -12.466193 -0.075953461 -0.089985789 -0.11575399 -0.022120599 -12.466193 0 327800 -12.466193 -12.466193 0.0083631721 -0.011371376 -0.019335438 0.05579633 -12.466193 0 327900 -12.466193 -12.466193 0.0074817382 0.0074863839 0.0094110288 0.0055478019 -12.466193 0 328000 -12.466193 -12.466193 -0.0091808244 -0.014824177 -0.0034142882 -0.0093040081 -12.466193 0 328100 -12.466193 -12.466193 0.0010476757 0.0014831795 -0.0023119281 0.0039717757 -12.466193 0 328200 -12.466193 -12.466193 6.7954138e-06 -8.1765738e-05 0.00010654239 -4.3904125e-06 -12.466193 0 328232 -12.466193 -12.466193 3.6037751e-05 2.9419756e-05 3.6195439e-05 4.2498058e-05 -12.466193 0 Loop time of 1.67383 on 1 procs for 627 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 = -12.4661888093 -12.466193493 -12.466193493 Force two-norm initial, final = 0.0096388 2.18728e-07 Force max component initial, final = 0.00929705 1.39485e-07 Final line search alpha, max atom move = 1 1.39485e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6011 | 1.6011 | 1.6011 | 0.0 | 95.65 Neigh | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 0.10 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 1.00 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.05335 | | | 3.19 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 328232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328232 -12.466631 -12.466631 -0.048043492 0.45168085 0.63416796 -1.2299793 -12.466631 0 328300 -12.466633 -12.466633 -0.059126183 0.010402125 -0.16163724 -0.026143438 -12.466633 0 328400 -12.466633 -12.466633 -0.00075916392 0.0043547085 -0.0037587644 -0.0028734359 -12.466633 0 328500 -12.466633 -12.466633 0.00050200549 0.0010616296 0.0011138423 -0.00066945542 -12.466633 0 328508 -12.466633 -12.466633 -8.853983e-05 -7.4363926e-05 9.2520291e-07 -0.00019218077 -12.466633 0 Loop time of 0.683081 on 1 procs for 276 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4666313149 -12.4666330992 -12.4666330992 Force two-norm initial, final = 0.00494209 9.38316e-07 Force max component initial, final = 0.00403713 6.30798e-07 Final line search alpha, max atom move = 1 6.30798e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63179 | 0.63179 | 0.63179 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027331 | 0.027331 | 0.027331 | 0.0 | 4.00 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.05 Other | | 0.02358 | | | 3.45 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328508 -12.468049 -12.468049 -2.3360581 1.0243495 -0.9599139 -7.07261 -12.468049 0 328600 -12.468078 -12.468078 0.0314787 0.13152807 -0.0036474957 -0.033444478 -12.468078 0 328700 -12.468079 -12.468079 0.031697637 0.016843694 0.011966537 0.066282679 -12.468079 0 328800 -12.468079 -12.468079 0.055739894 -0.0076539535 0.084708576 0.09016506 -12.468079 0 328900 -12.468079 -12.468079 0.033755384 0.029223826 0.036786115 0.035256212 -12.468079 0 329000 -12.468079 -12.468079 -0.0010107679 -0.0015847824 0.0021993186 -0.00364684 -12.468079 0 329100 -12.468079 -12.468079 -0.00064282502 -0.00066967039 -0.0021174198 0.00085861517 -12.468079 0 329136 -12.468079 -12.468079 -9.5846961e-05 -9.2742187e-05 -0.0001661116 -2.8687094e-05 -12.468079 0 Loop time of 1.77728 on 1 procs for 628 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 = -12.4680485806 -12.4680789775 -12.4680789775 Force two-norm initial, final = 0.0240986 8.22608e-07 Force max component initial, final = 0.0232141 5.45171e-07 Final line search alpha, max atom move = 1 5.45171e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.666 | 1.666 | 1.666 | 0.0 | 93.74 Neigh | 0.0048599 | 0.0048599 | 0.0048599 | 0.0 | 0.27 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.96 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.0883 | | | 4.97 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329136 -12.470439 -12.470439 -3.8846676 1.6770488 -1.6019799 -11.729072 -12.470439 0 329200 -12.470522 -12.470522 0.0034892593 0.49574148 -0.2021829 -0.2830908 -12.470522 0 329300 -12.470523 -12.470523 0.10016484 0.21984272 0.10755072 -0.026898909 -12.470523 0 329400 -12.470524 -12.470524 0.13221095 0.092144969 0.22026368 0.084224209 -12.470524 0 329500 -12.470524 -12.470524 0.083510104 0.11735969 0.052893812 0.080276805 -12.470524 0 329600 -12.470524 -12.470524 0.026036724 0.064666574 -0.028108296 0.041551894 -12.470524 0 329700 -12.470524 -12.470524 0.018195034 0.028230754 0.002737718 0.02361663 -12.470524 0 329800 -12.470524 -12.470524 0.0021743716 0.0044043402 -0.0019124784 0.0040312531 -12.470524 0 329851 -12.470524 -12.470524 -2.3925214e-05 8.0814394e-05 3.6861671e-05 -0.00018945171 -12.470524 0 Loop time of 2.15252 on 1 procs for 715 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 = -12.4704391319 -12.4705244657 -12.4705244657 Force two-norm initial, final = 0.0399599 1.21902e-06 Force max component initial, final = 0.038494 6.21773e-07 Final line search alpha, max atom move = 1 6.21773e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0154 | 2.0154 | 2.0154 | 0.0 | 93.63 Neigh | 0.0055292 | 0.0055292 | 0.0055292 | 0.0 | 0.26 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 1.63 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.04 Other | | 0.09542 | | | 4.43 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 329851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329851 -12.473801 -12.473801 -5.6933276 2.2034947 -3.0487038 -16.234774 -12.473801 0 329900 -12.473964 -12.473964 -0.020594539 -0.052612034 0.20023434 -0.20940592 -12.473964 0 330000 -12.473967 -12.473967 0.021384081 -0.130139 0.093295495 0.10099575 -12.473967 0 330100 -12.473968 -12.473968 0.038429236 0.096674278 -0.052080632 0.070694063 -12.473968 0 330200 -12.473968 -12.473968 0.048493558 0.029106909 0.098452894 0.01792087 -12.473968 0 330300 -12.473968 -12.473968 0.0025911598 0.0069940752 0.004869028 -0.0040896237 -12.473968 0 330400 -12.473968 -12.473968 0.0074329858 0.0051294381 0.0093450993 0.0078244201 -12.473968 0 330500 -12.473968 -12.473968 0.0013108042 -0.0033397079 -0.00122537 0.0084974905 -12.473968 0 330600 -12.473968 -12.473968 -8.132296e-06 0.00010264704 -8.633079e-05 -4.0713137e-05 -12.473968 0 330679 -12.473968 -12.473968 -0.00013872321 -5.4356343e-05 -0.00022604625 -0.00013576703 -12.473968 0 Loop time of 1.7538 on 1 procs for 828 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 = -12.4738012195 -12.4739682484 -12.4739682484 Force two-norm initial, final = 0.0556839 8.88005e-07 Force max component initial, final = 0.0532726 7.41598e-07 Final line search alpha, max atom move = 1 7.41598e-07 Iterations, force evaluations = 828 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 93.38 Neigh | 0.0094106 | 0.0094106 | 0.0094106 | 0.0 | 0.54 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 1.27 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.06 Other | | 0.0833 | | | 4.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 330679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330679 -12.478156 -12.478156 -6.0494395 3.873137 -2.8977312 -19.123724 -12.478156 0 330700 -12.478376 -12.478376 -0.62239455 -0.80688432 0.002061022 -1.0623604 -12.478376 0 330800 -12.478404 -12.478404 -0.23884813 -0.46284887 -0.0084413383 -0.24525418 -12.478404 0 330900 -12.478404 -12.478404 -0.010193349 -0.025333919 0.02813338 -0.033379508 -12.478404 0 331000 -12.478404 -12.478404 -0.0012975723 -0.0026855933 -0.00029562351 -0.00091150004 -12.478404 0 331100 -12.478404 -12.478404 -6.581526e-05 -0.00099377622 0.0003408908 0.00045543964 -12.478404 0 331104 -12.478404 -12.478404 -1.2601963e-05 -1.3299928e-05 -4.5223611e-05 2.0717649e-05 -12.478404 0 Loop time of 0.983282 on 1 procs for 425 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4781560366 -12.4784041105 -12.4784041105 Force two-norm initial, final = 0.0659868 4.78183e-07 Force max component initial, final = 0.0627376 1.48329e-07 Final line search alpha, max atom move = 0.5 7.41644e-08 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88386 | 0.88386 | 0.88386 | 0.0 | 89.89 Neigh | 0.0067177 | 0.0067177 | 0.0067177 | 0.0 | 0.68 Comm | 0.027512 | 0.027512 | 0.027512 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.06452 | | | 6.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 331104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331104 -12.48336 -12.48336 -7.8475377 3.3171938 -3.5665937 -23.293213 -12.48336 0 331200 -12.483717 -12.483717 -0.13987409 0.077091118 1.0078652 -1.5045786 -12.483717 0 331300 -12.483718 -12.483718 0.059389462 0.10871706 0.060544707 0.0089066231 -12.483718 0 331400 -12.483719 -12.483719 0.017763452 0.0027978594 0.0010935801 0.049398917 -12.483719 0 331500 -12.483719 -12.483719 -0.0064000692 -0.014591226 0.0053603176 -0.0099692996 -12.483719 0 331600 -12.483719 -12.483719 0.016989515 0.019778007 0.0050954103 0.026095127 -12.483719 0 331700 -12.483719 -12.483719 0.00085469195 0.0017044612 -0.0016895 0.0025491147 -12.483719 0 331800 -12.483719 -12.483719 -0.00041447933 0.00070584642 -0.00089853028 -0.0010507541 -12.483719 0 331817 -12.483719 -12.483719 -6.5663561e-07 7.8677105e-06 -2.4175139e-05 1.4337521e-05 -12.483719 0 Loop time of 1.47802 on 1 procs for 713 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.483359979 -12.4837185959 -12.4837185959 Force two-norm initial, final = 0.0795248 4.90513e-07 Force max component initial, final = 0.0763962 1.156e-07 Final line search alpha, max atom move = 0.5 5.77999e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3913 | 1.3913 | 1.3913 | 0.0 | 94.14 Neigh | 0.010866 | 0.010866 | 0.010866 | 0.0 | 0.74 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 1.26 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.05616 | | | 3.80 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331817 -12.489216 -12.489216 -9.2707478 2.6673484 -4.1256923 -26.3539 -12.489216 0 331900 -12.489663 -12.489663 0.04820906 0.019366831 0.18428143 -0.05902108 -12.489663 0 332000 -12.489667 -12.489667 0.066244432 -0.018599645 0.10241157 0.11492137 -12.489667 0 332100 -12.489667 -12.489667 -0.041958216 -0.06692424 -0.029707412 -0.029242997 -12.489667 0 332200 -12.489667 -12.489667 -0.0015205421 -0.00081561974 0.0034060707 -0.0071520773 -12.489667 0 332300 -12.489667 -12.489667 0.0054655221 0.0047527932 0.0067318545 0.0049119186 -12.489667 0 332400 -12.489667 -12.489667 -0.00089449567 -0.0046566284 -0.0015036375 0.0034767789 -12.489667 0 332500 -12.489667 -12.489667 -0.0013201192 -0.0005835067 0.0013122692 -0.0046891201 -12.489667 0 332600 -12.489667 -12.489667 0.00070227052 0.00050449529 0.0019335721 -0.0003312558 -12.489667 0 332700 -12.489667 -12.489667 -0.00014303461 -0.00011474553 -6.5953913e-05 -0.00024840439 -12.489667 0 332800 -12.489667 -12.489667 -1.1890559e-05 -2.5721887e-05 -1.5400311e-05 5.4505224e-06 -12.489667 0 332874 -12.489667 -12.489667 -2.0039417e-09 -6.8044971e-09 3.7948979e-09 -3.0022259e-09 -12.489667 0 Loop time of 2.71672 on 1 procs for 1057 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4892156973 -12.4896669655 -12.4896669655 Force two-norm initial, final = 0.0895105 7.85798e-09 Force max component initial, final = 0.0864064 1.84213e-09 Final line search alpha, max atom move = 0.5 9.21063e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5833 | 2.5833 | 2.5833 | 0.0 | 95.09 Neigh | 0.009362 | 0.009362 | 0.009362 | 0.0 | 0.34 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 0.99 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.04 Other | | 0.09555 | | | 3.52 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 332874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332874 -12.495308 -12.495308 -9.3905095 4.0983651 -5.644318 -26.625576 -12.495308 0 332900 -12.495724 -12.495724 -0.31982805 -0.040556426 0.25850893 -1.1774366 -12.495724 0 333000 -12.49577 -12.49577 -0.039007689 -0.26878401 -0.65045273 0.80221367 -12.49577 0 333100 -12.495774 -12.495774 -0.064964073 0.23291079 -0.19451642 -0.23328659 -12.495774 0 333200 -12.495776 -12.495776 0.16953641 -0.027949862 0.22149274 0.31506636 -12.495776 0 333300 -12.495778 -12.495778 0.019303543 0.019530147 -0.043163592 0.081544073 -12.495778 0 333400 -12.495778 -12.495778 0.014374238 0.0022167395 -0.0022779171 0.04318389 -12.495778 0 333500 -12.495778 -12.495778 0.024945863 0.037358969 0.035064813 0.0024138072 -12.495778 0 333600 -12.495778 -12.495778 0.0008598643 0.00057408697 0.00056264662 0.0014428593 -12.495778 0 333676 -12.495778 -12.495778 -0.00025584747 -0.0012934441 -8.544705e-05 0.00061134873 -12.495778 0 Loop time of 1.79758 on 1 procs for 802 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 = -12.495308434 -12.4957777465 -12.4957777465 Force two-norm initial, final = 0.09185 4.83058e-06 Force max component initial, final = 0.0872645 4.23705e-06 Final line search alpha, max atom move = 1 4.23705e-06 Iterations, force evaluations = 802 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6786 | 1.6786 | 1.6786 | 0.0 | 93.38 Neigh | 0.013498 | 0.013498 | 0.013498 | 0.0 | 0.75 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 1.22 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.06 Other | | 0.08229 | | | 4.58 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 333676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333676 -12.50094 -12.50094 -7.8503263 4.2813239 -4.7513892 -23.080914 -12.50094 0 333700 -12.501265 -12.501265 0.35118234 -0.061147712 0.94592916 0.16876558 -12.501265 0 333800 -12.501307 -12.501307 0.53889118 0.54682538 0.92998472 0.13986344 -12.501307 0 333900 -12.501307 -12.501307 0.012152396 -0.10801765 0.095371632 0.04910321 -12.501307 0 334000 -12.501307 -12.501307 0.0071915992 -0.044074765 0.063144271 0.002505292 -12.501307 0 334100 -12.501307 -12.501307 -0.0077120656 0.0020394869 -0.0091359548 -0.016039729 -12.501307 0 334200 -12.501307 -12.501307 0.00034950612 -0.0012436279 0.00048732698 0.0018048193 -12.501307 0 334300 -12.501307 -12.501307 0.0022588993 0.0050197889 0.0025067502 -0.00074984132 -12.501307 0 334324 -12.501307 -12.501307 1.4422896e-05 1.5022021e-06 -0.00048560934 0.00052737583 -12.501307 0 Loop time of 1.42913 on 1 procs for 648 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5009404536 -12.5013073014 -12.5013073014 Force two-norm initial, final = 0.079995 2.70667e-06 Force max component initial, final = 0.0756183 1.72792e-06 Final line search alpha, max atom move = 1 1.72792e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3318 | 1.3318 | 1.3318 | 0.0 | 93.19 Neigh | 0.011411 | 0.011411 | 0.011411 | 0.0 | 0.80 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 1.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.06749 | | | 4.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 334324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334324 -12.504988 -12.504988 -5.5337516 4.3318059 -4.5389341 -16.394127 -12.504988 0 334400 -12.505169 -12.505169 -0.95788829 -0.48351906 -0.97712331 -1.4130225 -12.505169 0 334500 -12.505173 -12.505173 -0.014552646 0.020097574 -0.048791515 -0.014963995 -12.505173 0 334600 -12.505173 -12.505173 0.08993087 0.14925941 0.088330199 0.032203001 -12.505173 0 334700 -12.505173 -12.505173 -0.023789365 -0.05937162 0.0059331326 -0.017929606 -12.505173 0 334800 -12.505173 -12.505173 -0.00012934602 0.00073632516 -0.00065071518 -0.00047364804 -12.505173 0 334900 -12.505173 -12.505173 0.00012513379 9.2269644e-05 4.5963721e-05 0.00023716801 -12.505173 0 335000 -12.505173 -12.505173 -5.6880208e-06 -4.5622594e-06 -1.1798093e-05 -7.0371008e-07 -12.505173 0 335030 -12.505173 -12.505173 -1.2112434e-08 -2.0649618e-08 -1.7947104e-08 2.259419e-09 -12.505173 0 Loop time of 1.48847 on 1 procs for 706 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5049876088 -12.5051728801 -12.5051728801 Force two-norm initial, final = 0.0585668 2.74504e-09 Force max component initial, final = 0.0536947 6.48347e-10 Final line search alpha, max atom move = 0.5 3.24173e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 93.69 Neigh | 0.006433 | 0.006433 | 0.006433 | 0.0 | 0.43 Comm | 0.017179 | 0.017179 | 0.017179 | 0.0 | 1.15 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.06931 | | | 4.66 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 335030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335030 -12.506306 -12.506306 -1.6461875 4.2962807 -4.015684 -5.2191592 -12.506306 0 335100 -12.506326 -12.506326 0.025435982 -0.11008657 0.033978979 0.15241554 -12.506326 0 335200 -12.506326 -12.506326 -0.0052296221 -0.0081037512 -0.013393117 0.0058080018 -12.506326 0 335300 -12.506326 -12.506326 -0.013941918 0.00121526 -0.026742565 -0.01629845 -12.506326 0 335400 -12.506326 -12.506326 -9.1891347e-06 5.4482468e-06 -1.7605874e-05 -1.5409776e-05 -12.506326 0 335445 -12.506326 -12.506326 4.3826947e-06 2.8122516e-06 -7.7237441e-06 1.8059577e-05 -12.506326 0 Loop time of 0.959806 on 1 procs for 415 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5063064224 -12.5063262479 -12.5063262479 Force two-norm initial, final = 0.0259959 2.1418e-07 Force max component initial, final = 0.0170905 5.91388e-08 Final line search alpha, max atom move = 0.5 2.95694e-08 Iterations, force evaluations = 415 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91206 | 0.91206 | 0.91206 | 0.0 | 95.03 Neigh | 0.002614 | 0.002614 | 0.002614 | 0.0 | 0.27 Comm | 0.010916 | 0.010916 | 0.010916 | 0.0 | 1.14 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.0336 | | | 3.50 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 335445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335445 -12.504208 -12.504208 2.3124409 2.4114866 -3.6480238 8.1738599 -12.504208 0 335500 -12.504255 -12.504255 0.05525781 -0.19065366 0.62898485 -0.27255776 -12.504255 0 335600 -12.504255 -12.504255 -0.0027519348 -0.028851998 0.0058992329 0.014696961 -12.504255 0 335700 -12.504255 -12.504255 0.014165976 0.020532519 0.015305279 0.0066601303 -12.504255 0 335800 -12.504255 -12.504255 0.0025275816 0.0025478214 0.0024737232 0.0025612002 -12.504255 0 335826 -12.504255 -12.504255 1.3378264e-06 -1.7750337e-05 -2.0300714e-06 2.3793888e-05 -12.504255 0 Loop time of 0.73632 on 1 procs for 381 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5042078945 -12.5042554963 -12.5042554963 Force two-norm initial, final = 0.030964 4.64973e-07 Force max component initial, final = 0.0267643 1.02017e-07 Final line search alpha, max atom move = 0.5 5.10084e-08 Iterations, force evaluations = 381 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69534 | 0.69534 | 0.69534 | 0.0 | 94.43 Neigh | 0.003381 | 0.003381 | 0.003381 | 0.0 | 0.46 Comm | 0.0093257 | 0.0093257 | 0.0093257 | 0.0 | 1.27 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.06 Other | | 0.02776 | | | 3.77 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 335826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335826 -12.498812 -12.498812 8.3521532 2.3011381 -1.1928203 23.948142 -12.498812 0 335900 -12.49915 -12.49915 0.038724002 -0.20195793 0.25376051 0.064369426 -12.49915 0 336000 -12.499153 -12.499153 -0.015779351 -0.042683699 0.013105063 -0.017759418 -12.499153 0 336100 -12.499153 -12.499153 -0.0074590371 -0.0070528225 -0.0034653378 -0.011858951 -12.499153 0 336200 -12.499153 -12.499153 -0.02364749 -0.020148715 -0.019834218 -0.030959539 -12.499153 0 336300 -12.499153 -12.499153 -0.00036566104 0.0033549128 -0.0036250633 -0.00082683255 -12.499153 0 336386 -12.499153 -12.499153 0.0001837542 0.00057361751 -0.00027459687 0.00025224196 -12.499153 0 Loop time of 1.47162 on 1 procs for 560 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 = -12.4988119932 -12.4991530542 -12.4991530542 Force two-norm initial, final = 0.0805685 2.42562e-06 Force max component initial, final = 0.0784215 1.87901e-06 Final line search alpha, max atom move = 1 1.87901e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4063 | 1.4063 | 1.4063 | 0.0 | 95.56 Neigh | 0.007834 | 0.007834 | 0.007834 | 0.0 | 0.53 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.04 Other | | 0.04281 | | | 2.91 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 336386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336386 -12.491243 -12.491243 12.435174 1.7896427 0.1520441 35.363834 -12.491243 0 336400 -12.491816 -12.491816 -0.60046986 -1.5963173 -1.9913031 1.7862108 -12.491816 0 336500 -12.491954 -12.491954 -0.52924172 0.750737 -1.33756 -1.0009022 -12.491954 0 336600 -12.491961 -12.491961 0.023841215 -0.011631305 0.02521626 0.05793869 -12.491961 0 336700 -12.491961 -12.491961 0.067881698 0.059055535 -0.012301889 0.15689145 -12.491961 0 336800 -12.491961 -12.491961 0.0083128411 0.011399265 0.015170008 -0.0016307496 -12.491961 0 336900 -12.491961 -12.491961 -0.0011485211 -0.003181344 0.0071740059 -0.0074382253 -12.491961 0 337000 -12.491961 -12.491961 -0.014560691 -0.0090031291 -0.0063145944 -0.028364349 -12.491961 0 337100 -12.491961 -12.491961 0.00012540606 -0.00035242445 0.00037712382 0.00035151881 -12.491961 0 337200 -12.491961 -12.491961 6.0790122e-05 4.6031897e-05 0.00010124176 3.509671e-05 -12.491961 0 337300 -12.491961 -12.491961 2.0281028e-06 4.2254913e-06 7.91401e-07 1.067416e-06 -12.491961 0 337400 -12.491961 -12.491961 7.1268624e-09 3.7017987e-08 -4.4769807e-08 2.9132407e-08 -12.491961 0 337500 -12.491961 -12.491961 5.4677949e-08 1.9360097e-08 -2.0391325e-08 1.6506508e-07 -12.491961 0 337600 -12.491961 -12.491961 -1.1634525e-08 7.0383986e-09 1.6971765e-08 -5.8913739e-08 -12.491961 0 337700 -12.491961 -12.491961 6.140472e-10 -1.340219e-08 -4.6152909e-09 1.9859622e-08 -12.491961 0 337752 -12.491961 -12.491961 -2.9534173e-08 -2.0771964e-08 -3.2153834e-08 -3.5676722e-08 -12.491961 0 Loop time of 3.98085 on 1 procs for 1366 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 = -12.4912426145 -12.4919608108 -12.4919608108 Force two-norm initial, final = 0.118442 1.72239e-10 Force max component initial, final = 0.115836 1.16854e-10 Final line search alpha, max atom move = 1 1.16854e-10 Iterations, force evaluations = 1366 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7025 | 3.7025 | 3.7025 | 0.0 | 93.01 Neigh | 0.031061 | 0.031061 | 0.031061 | 0.0 | 0.78 Comm | 0.073502 | 0.073502 | 0.073502 | 0.0 | 1.85 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.04 Other | | 0.1718 | | | 4.31 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 337752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337752 -12.482935 -12.482935 13.920215 -0.37996635 0.91308696 41.227523 -12.482935 0 337800 -12.48383 -12.48383 1.6969535 1.3414243 1.2317288 2.5177073 -12.48383 0 337900 -12.483855 -12.483855 -0.10278455 -0.14837571 0.045784297 -0.20576224 -12.483855 0 338000 -12.483856 -12.483856 -0.05528658 -0.56756385 -0.18767561 0.58937972 -12.483856 0 338100 -12.483858 -12.483858 -0.022527004 -0.052770515 -0.22033485 0.20552435 -12.483858 0 338200 -12.483858 -12.483858 0.011044874 0.035328135 -0.009586247 0.0073927346 -12.483858 0 338300 -12.483858 -12.483858 0.0036068395 -0.00080044281 0.0047702701 0.0068506912 -12.483858 0 338400 -12.483858 -12.483858 0.0015097855 0.0019640742 0.001254561 0.0013107213 -12.483858 0 338500 -12.483858 -12.483858 0.0007312327 0.0008953368 0.0005783677 0.00071999359 -12.483858 0 338600 -12.483858 -12.483858 2.1544068e-05 0.00026679087 -0.00013659621 -6.5562459e-05 -12.483858 0 338700 -12.483858 -12.483858 -1.3062459e-05 -1.9644664e-05 -5.2379619e-06 -1.4304753e-05 -12.483858 0 338800 -12.483858 -12.483858 1.366222e-08 3.2729132e-08 -1.2349513e-08 2.060704e-08 -12.483858 0 338900 -12.483858 -12.483858 4.9703525e-08 3.2993501e-08 3.5307375e-08 8.0809699e-08 -12.483858 0 338946 -12.483858 -12.483858 1.2644297e-10 6.89204e-09 5.8992923e-10 -7.1026403e-09 -12.483858 0 Loop time of 3.23907 on 1 procs for 1194 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4829345628 -12.4838579729 -12.4838579729 Force two-norm initial, final = 0.137936 3.26067e-11 Force max component initial, final = 0.135102 2.32735e-11 Final line search alpha, max atom move = 1 2.32735e-11 Iterations, force evaluations = 1194 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0443 | 3.0443 | 3.0443 | 0.0 | 93.99 Neigh | 0.031505 | 0.031505 | 0.031505 | 0.0 | 0.97 Comm | 0.03633 | 0.03633 | 0.03633 | 0.0 | 1.12 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.05 Other | | 0.1248 | | | 3.85 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338946 -12.47473 -12.47473 14.201784 -1.3983102 1.3570462 42.646615 -12.47473 0 339000 -12.475672 -12.475672 -0.30019801 0.0054732092 -0.82057101 -0.085496234 -12.475672 0 339100 -12.475696 -12.475696 -0.080214995 -0.24093583 -0.13894895 0.1392398 -12.475696 0 339200 -12.475697 -12.475697 -0.029384288 -0.066956652 -0.040611075 0.019414865 -12.475697 0 339300 -12.475698 -12.475698 -0.56308698 -0.86320146 -0.48605817 -0.3400013 -12.475698 0 339400 -12.475699 -12.475699 -0.0051138017 -0.0062398704 0.001915827 -0.011017362 -12.475699 0 339500 -12.475699 -12.475699 -0.0012004583 -0.0017050052 -0.0017754401 -0.00012092974 -12.475699 0 339600 -12.475699 -12.475699 5.0600243e-05 0.00017531916 0.00017041283 -0.00019393126 -12.475699 0 339662 -12.475699 -12.475699 1.2618074e-06 3.3004927e-07 4.3732683e-07 3.0180462e-06 -12.475699 0 Loop time of 1.65755 on 1 procs for 716 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4747304885 -12.4756987934 -12.4756987934 Force two-norm initial, final = 0.142774 1.93244e-08 Force max component initial, final = 0.139818 9.89433e-09 Final line search alpha, max atom move = 0.5 4.94717e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5639 | 1.5639 | 1.5639 | 0.0 | 94.35 Neigh | 0.015701 | 0.015701 | 0.015701 | 0.0 | 0.95 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 1.17 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.05748 | | | 3.47 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 339662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339662 -12.467251 -12.467251 13.689964 -1.7721702 2.0101148 40.831948 -12.467251 0 339700 -12.468065 -12.468065 -0.75596706 -0.10111628 -0.75753748 -1.4092474 -12.468065 0 339800 -12.468117 -12.468117 0.34075385 0.18934315 0.6554011 0.17751729 -12.468117 0 339900 -12.46812 -12.46812 -0.23446663 -0.36399346 -0.3979196 0.058513159 -12.46812 0 340000 -12.468122 -12.468122 0.03465227 0.29051577 0.098582622 -0.28514159 -12.468122 0 340100 -12.468124 -12.468124 0.064353272 -0.033703646 0.11057739 0.11618608 -12.468124 0 340200 -12.468124 -12.468124 0.0038232229 -0.00098673878 0.013333346 -0.0008769387 -12.468124 0 340300 -12.468124 -12.468124 0.0033974218 0.0066168396 0.00078742795 0.002787998 -12.468124 0 340400 -12.468124 -12.468124 -0.00018531992 -0.00020730735 -0.00020723521 -0.00014141719 -12.468124 0 340478 -12.468124 -12.468124 -8.1553781e-06 -2.0918454e-05 -2.3696733e-05 2.0149053e-05 -12.468124 0 Loop time of 2.07897 on 1 procs for 816 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 = -12.4672509618 -12.4681244172 -12.4681244172 Force two-norm initial, final = 0.136838 1.3183e-07 Force max component initial, final = 0.133937 7.77642e-08 Final line search alpha, max atom move = 1 7.77642e-08 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.948 | 1.948 | 1.948 | 0.0 | 93.70 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 0.70 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 1.10 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.07 Other | | 0.09175 | | | 4.41 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 340478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340478 -12.460688 -12.460688 12.258475 -2.5940014 1.7398691 37.629557 -12.460688 0 340500 -12.46133 -12.46133 -0.90772471 1.157479 -5.3584146 1.4777615 -12.46133 0 340600 -12.46141 -12.46141 0.19564805 0.21165168 0.83849451 -0.46320204 -12.46141 0 340700 -12.461411 -12.461411 0.15077058 0.19843794 0.19285586 0.061017938 -12.461411 0 340800 -12.461411 -12.461411 -0.0012853585 -0.0064489934 0.0063660326 -0.0037731146 -12.461411 0 340900 -12.461411 -12.461411 0.00032365918 0.00055808272 -0.00017808452 0.00059097933 -12.461411 0 341000 -12.461411 -12.461411 -0.00045052891 -0.00038559555 -0.00091969603 -4.6295166e-05 -12.461411 0 341100 -12.461411 -12.461411 -3.0860106e-05 0.0001861877 -0.00016431215 -0.00011445586 -12.461411 0 341184 -12.461411 -12.461411 2.324427e-08 6.1553502e-10 5.5207864e-08 1.3909411e-08 -12.461411 0 Loop time of 1.83391 on 1 procs for 706 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4606879634 -12.4614107101 -12.4614107101 Force two-norm initial, final = 0.126173 8.60112e-09 Force max component initial, final = 0.123495 1.79922e-09 Final line search alpha, max atom move = 0.5 8.9961e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6987 | 1.6987 | 1.6987 | 0.0 | 92.63 Neigh | 0.009536 | 0.009536 | 0.009536 | 0.0 | 0.52 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 1.09 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.05 Other | | 0.1045 | | | 5.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 341184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341184 -12.455166 -12.455166 10.181068 -2.4461137 1.2167877 31.772529 -12.455166 0 341200 -12.45561 -12.45561 -11.609199 -3.734445 -12.708951 -18.384202 -12.45561 0 341300 -12.455693 -12.455693 0.88282799 1.1894302 -0.40712825 1.866182 -12.455693 0 341400 -12.455697 -12.455697 -0.0017262063 -0.033448498 -0.0026849598 0.030954839 -12.455697 0 341500 -12.455697 -12.455697 -0.018536688 0.039715273 -0.021889156 -0.073436179 -12.455697 0 341600 -12.455697 -12.455697 0.0067379516 0.016656838 0.018070574 -0.014513557 -12.455697 0 341700 -12.455697 -12.455697 0.0014705468 0.001224429 0.002334992 0.00085221958 -12.455697 0 341800 -12.455697 -12.455697 0.001451937 0.0017816127 0.004591035 -0.0020168366 -12.455697 0 341895 -12.455697 -12.455697 -0.00014027568 -0.0001485862 -0.00014191643 -0.0001303244 -12.455697 0 Loop time of 1.81601 on 1 procs for 711 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 = -12.4551660904 -12.4556973112 -12.4556973112 Force two-norm initial, final = 0.10664 1.03291e-06 Force max component initial, final = 0.104322 4.8809e-07 Final line search alpha, max atom move = 1 4.8809e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7232 | 1.7232 | 1.7232 | 0.0 | 94.89 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 0.75 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 1.06 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.05 Other | | 0.05907 | | | 3.25 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 341895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341895 -12.450597 -12.450597 8.4079156 -2.2529463 1.0267522 26.449941 -12.450597 0 341900 -12.450793 -12.450793 -32.268401 -38.725321 -38.335963 -19.743919 -12.450793 0 342000 -12.450968 -12.450968 0.14662539 0.471659 0.044800461 -0.076583297 -12.450968 0 342100 -12.450968 -12.450968 0.010174719 0.014882294 0.010595381 0.0050464831 -12.450968 0 342200 -12.450968 -12.450968 -0.0075199145 0.0047127048 -0.029176049 0.0019036005 -12.450968 0 342300 -12.450968 -12.450968 0.0030596041 0.0025526513 0.0038641015 0.0027620596 -12.450968 0 342400 -12.450968 -12.450968 -0.00010368711 -0.0015661949 0.001236271 1.8862499e-05 -12.450968 0 342485 -12.450968 -12.450968 -0.00096459424 -0.0006118957 -0.0012599477 -0.0010219394 -12.450968 0 Loop time of 1.52367 on 1 procs for 590 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 = -12.4505972741 -12.4509684195 -12.4509684195 Force two-norm initial, final = 0.0888356 5.74317e-06 Force max component initial, final = 0.0868804 4.13985e-06 Final line search alpha, max atom move = 1 4.13985e-06 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 94.19 Neigh | 0.01148 | 0.01148 | 0.01148 | 0.0 | 0.75 Comm | 0.030789 | 0.030789 | 0.030789 | 0.0 | 2.02 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.05 Other | | 0.04542 | | | 2.98 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 342485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342485 -12.447004 -12.447004 5.9451567 -2.4753143 0.34139495 19.96939 -12.447004 0 342500 -12.447201 -12.447201 1.2792024 1.7635732 2.8162319 -0.74219807 -12.447201 0 342600 -12.447228 -12.447228 0.02036131 -0.050688626 0.016331059 0.095441495 -12.447228 0 342700 -12.447228 -12.447228 0.0036728148 0.0054860073 0.00068405164 0.0048483854 -12.447228 0 342800 -12.447228 -12.447228 0.0034553893 0.0016805309 0.0032523999 0.0054332371 -12.447228 0 342900 -12.447228 -12.447228 0.001502315 0.0067568253 0.0035393461 -0.0057892264 -12.447228 0 343000 -12.447228 -12.447228 0.00068863172 0.0012631296 0.00087950951 -7.6743956e-05 -12.447228 0 343100 -12.447228 -12.447228 4.1580109e-06 3.3770843e-06 2.018809e-06 7.0781394e-06 -12.447228 0 343114 -12.447228 -12.447228 6.8204138e-06 2.8856242e-06 4.9058244e-08 1.7526559e-05 -12.447228 0 Loop time of 1.40941 on 1 procs for 629 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4470038826 -12.4472281737 -12.4472281737 Force two-norm initial, final = 0.0673828 6.16331e-08 Force max component initial, final = 0.0656163 5.75888e-08 Final line search alpha, max atom move = 1 5.75888e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 94.34 Neigh | 0.0065832 | 0.0065832 | 0.0065832 | 0.0 | 0.47 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 1.22 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.05496 | | | 3.90 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 343114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343114 -12.444334 -12.444334 4.9000239 -1.4973539 0.58289471 15.614531 -12.444334 0 343200 -12.444467 -12.444467 -0.076626513 0.037701688 -0.68115502 0.41357379 -12.444467 0 343300 -12.444467 -12.444467 -0.00062663302 0.0016025986 0.0018737645 -0.0053562621 -12.444467 0 343400 -12.444467 -12.444467 4.2063909e-06 -6.3830381e-05 0.00011904744 -4.259789e-05 -12.444467 0 343469 -12.444467 -12.444467 1.3832868e-07 -8.3797897e-07 1.4719094e-06 -2.189444e-07 -12.444467 0 Loop time of 1.15486 on 1 procs for 355 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4443344933 -12.4444670934 -12.4444670934 Force two-norm initial, final = 0.0524958 2.43667e-07 Force max component initial, final = 0.05132 5.83478e-08 Final line search alpha, max atom move = 0.5 2.91739e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 94.47 Neigh | 0.0062072 | 0.0062072 | 0.0062072 | 0.0 | 0.54 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 1.51 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.04 Other | | 0.03969 | | | 3.44 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 343469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343469 -12.442572 -12.442572 3.2348528 -1.0140087 0.37585064 10.342716 -12.442572 0 343500 -12.442626 -12.442626 -0.30303664 -0.99142202 -0.11295259 0.19526468 -12.442626 0 343600 -12.442631 -12.442631 0.05753626 0.2195953 -0.063510058 0.016523539 -12.442631 0 343700 -12.442631 -12.442631 0.017608354 0.11465548 -0.095946241 0.034115829 -12.442631 0 343800 -12.442631 -12.442631 0.0011864724 -0.0078744243 0.011214356 0.00021948567 -12.442631 0 343900 -12.442631 -12.442631 0.0017894536 -0.0060829911 -0.0088188505 0.020270202 -12.442631 0 343953 -12.442631 -12.442631 6.0030756e-05 -0.00017259493 -0.00010906575 0.00046175294 -12.442631 0 Loop time of 1.3693 on 1 procs for 484 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 = -12.4425722234 -12.4426313166 -12.4426313166 Force two-norm initial, final = 0.0347792 2.02116e-06 Force max component initial, final = 0.0340004 1.51796e-06 Final line search alpha, max atom move = 1 1.51796e-06 Iterations, force evaluations = 484 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2819 | 1.2819 | 1.2819 | 0.0 | 93.62 Neigh | 0.0039153 | 0.0039153 | 0.0039153 | 0.0 | 0.29 Comm | 0.041552 | 0.041552 | 0.041552 | 0.0 | 3.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.04108 | | | 3.00 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 343953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343953 -12.441683 -12.441683 1.6306249 -0.50621749 0.17547431 5.2226179 -12.441683 0 344000 -12.441697 -12.441697 0.27401404 0.24590804 0.11535552 0.46077855 -12.441697 0 344100 -12.441698 -12.441698 0.030741217 0.012021085 0.046013761 0.034188805 -12.441698 0 344200 -12.441698 -12.441698 -0.0040949695 -0.0119598 0.0077200486 -0.0080451573 -12.441698 0 344300 -12.441698 -12.441698 -0.0064943015 0.010023996 -0.0248421 -0.0046647999 -12.441698 0 344400 -12.441698 -12.441698 -4.075792e-05 -0.0014156788 0.0017794744 -0.00048606934 -12.441698 0 344500 -12.441698 -12.441698 -0.00022625047 0.00048467083 -0.00069417842 -0.00046924382 -12.441698 0 344600 -12.441698 -12.441698 0.00046898641 -0.00021552322 0.00053811161 0.0010843709 -12.441698 0 344664 -12.441698 -12.441698 1.5947173e-05 6.5284184e-05 -1.8559035e-05 1.1163711e-06 -12.441698 0 Loop time of 1.66247 on 1 procs for 711 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4416826398 -12.4416979669 -12.4416979669 Force two-norm initial, final = 0.0175592 4.24824e-07 Force max component initial, final = 0.0171712 2.14661e-07 Final line search alpha, max atom move = 0.5 1.07331e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 95.04 Neigh | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.13 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 1.15 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.06 Other | | 0.06002 | | | 3.61 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344664 -12.441654 -12.441654 0.078806497 0.003982416 -0.017892632 0.25032971 -12.441654 0 344700 -12.441654 -12.441654 -0.010183846 0.0053437807 -0.029676588 -0.0062187318 -12.441654 0 344800 -12.441654 -12.441654 -0.0010941594 -0.00080930341 -0.00031230409 -0.0021608707 -12.441654 0 344900 -12.441654 -12.441654 -0.00049786805 -0.00069444206 7.2493653e-05 -0.00087165575 -12.441654 0 345000 -12.441654 -12.441654 -0.00057398951 -0.0015727364 -0.00088258611 0.00073335394 -12.441654 0 345100 -12.441654 -12.441654 -9.8053619e-07 1.6158062e-06 6.9661855e-06 -1.15236e-05 -12.441654 0 345200 -12.441654 -12.441654 -2.5364806e-10 -4.3972261e-09 -1.4396206e-09 5.0759025e-09 -12.441654 0 345300 -12.441654 -12.441654 2.3193864e-09 -2.7996982e-09 6.1514495e-09 3.6064078e-09 -12.441654 0 345342 -12.441654 -12.441654 3.8308359e-11 -7.2099451e-12 6.0114918e-11 6.2020106e-11 -12.441654 0 Loop time of 1.71816 on 1 procs for 678 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 = -12.4416542566 -12.4416542933 -12.4416542933 Force two-norm initial, final = 0.000840211 4.50523e-13 Force max component initial, final = 0.000823106 2.03928e-13 Final line search alpha, max atom move = 1 2.03928e-13 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034226 | 0.034226 | 0.034226 | 0.0 | 1.99 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.06 Other | | 0.07405 | | | 4.31 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 345342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345342 -12.442487 -12.442487 -1.4316466 0.49717423 -0.20547829 -4.5866358 -12.442487 0 345400 -12.442499 -12.442499 -0.16526488 -0.16121603 -0.15718401 -0.1773946 -12.442499 0 345500 -12.442499 -12.442499 -0.015285838 -0.01976533 -0.016241115 -0.0098510681 -12.442499 0 345600 -12.442499 -12.442499 -0.0026032051 -0.0042800194 -0.0041621006 0.00063250471 -12.442499 0 345700 -12.442499 -12.442499 -5.2753475e-05 -0.0011151096 0.0010798778 -0.00012302863 -12.442499 0 345800 -12.442499 -12.442499 -0.00019360605 -0.00012836967 -0.00062704398 0.0001745955 -12.442499 0 345900 -12.442499 -12.442499 -7.9971955e-06 -8.6769489e-06 -1.3827516e-05 -1.4871222e-06 -12.442499 0 346000 -12.442499 -12.442499 -5.7948619e-07 -1.1627733e-06 -3.7320553e-07 -2.0247977e-07 -12.442499 0 346048 -12.442499 -12.442499 7.3511098e-10 -6.5274174e-08 6.9560079e-08 -2.0805718e-09 -12.442499 0 Loop time of 2.15063 on 1 procs for 706 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.442487252 -12.4424994752 -12.4424994752 Force two-norm initial, final = 0.015444 5.77581e-10 Force max component initial, final = 0.0150813 2.28707e-10 Final line search alpha, max atom move = 0.5 1.14353e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 94.53 Neigh | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.04 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 0.94 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.05 Other | | 0.0954 | | | 4.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 346048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346048 -12.444193 -12.444193 -2.911684 0.95680066 -0.38822367 -9.3036289 -12.444193 0 346100 -12.444243 -12.444243 0.11670123 0.024375023 0.15123639 0.17449227 -12.444243 0 346200 -12.444244 -12.444244 0.010928021 0.021688733 0.066434688 -0.055339357 -12.444244 0 346300 -12.444245 -12.444245 0.0095251513 0.0015211717 -0.041068275 0.068122557 -12.444245 0 346400 -12.444245 -12.444245 0.019503447 -0.016272666 -0.0082965351 0.083079541 -12.444245 0 346500 -12.444245 -12.444245 0.010091489 0.0051254408 0.015841482 0.0093075452 -12.444245 0 346600 -12.444245 -12.444245 -0.0021846757 -0.00071512909 -0.0031225269 -0.0027163711 -12.444245 0 346614 -12.444245 -12.444245 -0.00035245875 0.00048579706 -0.0014223715 -0.00012080176 -12.444245 0 Loop time of 1.51927 on 1 procs for 566 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 = -12.4441933872 -12.4442446979 -12.4442446979 Force two-norm initial, final = 0.0313057 5.31739e-06 Force max component initial, final = 0.0305892 4.67602e-06 Final line search alpha, max atom move = 1 4.67602e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 95.28 Neigh | 0.0052297 | 0.0052297 | 0.0052297 | 0.0 | 0.34 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.04944 | | | 3.25 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 346614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346614 -12.446794 -12.446794 -4.3697669 1.3662332 -0.56773144 -13.907802 -12.446794 0 346700 -12.446908 -12.446908 -0.039379252 -0.42097989 -0.55780928 0.86065142 -12.446908 0 346800 -12.446911 -12.446911 -0.0057927525 0.0063975086 -0.0018441546 -0.021931611 -12.446911 0 346900 -12.446912 -12.446912 -0.0093304727 0.020797312 -0.071476431 0.022687701 -12.446912 0 347000 -12.446912 -12.446912 -0.0013221027 -0.0031001298 -0.0011416371 0.00027545881 -12.446912 0 347100 -12.446912 -12.446912 -5.3689213e-07 -0.00032699337 0.00038249217 -5.7109476e-05 -12.446912 0 347200 -12.446912 -12.446912 0.00019772931 0.0002820169 0.00040966808 -9.8497044e-05 -12.446912 0 347300 -12.446912 -12.446912 -2.4618419e-05 7.3256349e-06 -3.6276081e-07 -8.0818131e-05 -12.446912 0 347400 -12.446912 -12.446912 -6.2507475e-08 -6.0301206e-08 -7.4533104e-08 -5.2688116e-08 -12.446912 0 347500 -12.446912 -12.446912 -7.8600346e-10 -8.4097532e-10 -9.6257353e-10 -5.5446153e-10 -12.446912 0 347600 -12.446912 -12.446912 -6.8368911e-11 6.0311029e-12 -5.1087627e-10 2.9973843e-10 -12.446912 0 347615 -12.446912 -12.446912 2.795024e-11 7.6541889e-11 -1.1208356e-11 1.8517186e-11 -12.446912 0 Loop time of 2.27386 on 1 procs for 1001 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4467944996 -12.4469115352 -12.4469115352 Force two-norm initial, final = 0.0467752 3.35905e-13 Force max component initial, final = 0.045721 2.5157e-13 Final line search alpha, max atom move = 1 2.5157e-13 Iterations, force evaluations = 1001 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1585 | 2.1585 | 2.1585 | 0.0 | 94.93 Neigh | 0.0046353 | 0.0046353 | 0.0046353 | 0.0 | 0.20 Comm | 0.026933 | 0.026933 | 0.026933 | 0.0 | 1.18 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.05 Other | | 0.08243 | | | 3.62 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 347615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347615 -12.450319 -12.450319 -5.807134 1.7050712 -0.73816218 -18.388311 -12.450319 0 347700 -12.450517 -12.450517 0.79631453 0.52589809 1.2089272 0.65411827 -12.450517 0 347800 -12.450524 -12.450524 0.1746106 0.34961722 -0.47106943 0.64528401 -12.450524 0 347900 -12.450527 -12.450527 0.0029748432 0.083406321 -0.22474064 0.15025885 -12.450527 0 348000 -12.450528 -12.450528 0.015582488 0.0325187 -0.019418753 0.033647519 -12.450528 0 348100 -12.450528 -12.450528 -0.031982552 -0.056043789 -0.02733937 -0.012564498 -12.450528 0 348200 -12.450528 -12.450528 -0.0087242296 0.011512579 -0.012086336 -0.025598931 -12.450528 0 348300 -12.450528 -12.450528 0.00033991594 0.00034855492 0.00045901774 0.00021217516 -12.450528 0 348321 -12.450528 -12.450528 -1.8029363e-07 -3.7872935e-06 1.057706e-06 2.1887066e-06 -12.450528 0 Loop time of 1.67857 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4503190416 -12.450527948 -12.450527948 Force two-norm initial, final = 0.06181 2.94659e-07 Force max component initial, final = 0.0604381 6.06336e-08 Final line search alpha, max atom move = 0.5 3.03168e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5701 | 1.5701 | 1.5701 | 0.0 | 93.54 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 0.83 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 1.24 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.06 Other | | 0.07263 | | | 4.33 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 348321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348321 -12.454827 -12.454827 -6.558773 2.8022732 -0.75042822 -21.728164 -12.454827 0 348400 -12.455129 -12.455129 -0.10576624 -0.51406556 -0.17100115 0.367768 -12.455129 0 348500 -12.455136 -12.455136 -0.13844006 -0.12179229 -0.35127749 0.057749592 -12.455136 0 348600 -12.455138 -12.455138 0.10961853 0.068878962 0.19076967 0.069206957 -12.455138 0 348700 -12.455138 -12.455138 0.032813605 0.039661468 0.043086233 0.015693114 -12.455138 0 348800 -12.455138 -12.455138 -0.0017430987 0.0048613165 0.023243188 -0.033333801 -12.455138 0 348900 -12.455138 -12.455138 -0.018628636 -0.019836895 -0.0087589013 -0.027290113 -12.455138 0 349000 -12.455138 -12.455138 -0.0013280805 -0.0041855781 -0.0018857455 0.0020870821 -12.455138 0 349100 -12.455138 -12.455138 0.00033282049 0.0010513633 -0.00036453961 0.00031163777 -12.455138 0 349200 -12.455138 -12.455138 6.9058757e-05 0.00022490079 0.00021893197 -0.00023665648 -12.455138 0 349300 -12.455138 -12.455138 -2.201113e-05 -5.6298234e-05 -5.7816055e-05 4.80809e-05 -12.455138 0 349383 -12.455138 -12.455138 -1.5930851e-08 2.676709e-06 -1.2707764e-06 -1.4537251e-06 -12.455138 0 Loop time of 2.70871 on 1 procs for 1062 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4548273181 -12.4551383474 -12.4551383474 Force two-norm initial, final = 0.0733839 5.00348e-08 Force max component initial, final = 0.071396 1.05875e-08 Final line search alpha, max atom move = 0.5 5.29376e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5427 | 2.5427 | 2.5427 | 0.0 | 93.87 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 0.38 Comm | 0.063192 | 0.063192 | 0.063192 | 0.0 | 2.33 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.05 Other | | 0.09096 | | | 3.36 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 349383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349383 -12.460298 -12.460298 -8.5830737 2.0434454 -1.0458664 -26.7468 -12.460298 0 349400 -12.46069 -12.46069 -0.6378533 -0.77470351 -0.069991084 -1.0688653 -12.46069 0 349500 -12.460757 -12.460757 0.52709154 0.056958877 0.3763149 1.1480008 -12.460757 0 349600 -12.460759 -12.460759 0.027908866 0.049431341 0.030425952 0.0038693054 -12.460759 0 349700 -12.46076 -12.46076 -0.004239136 0.041606148 0.0091620629 -0.063485619 -12.46076 0 349800 -12.46076 -12.46076 0.0050671698 0.015780311 -0.00035827094 -0.00022053097 -12.46076 0 349900 -12.46076 -12.46076 0.0031436876 0.0051267703 0.0031440024 0.0011602902 -12.46076 0 350000 -12.46076 -12.46076 0.0012425176 0.0013694427 0.0009301132 0.0014279968 -12.46076 0 350095 -12.46076 -12.46076 -3.9188008e-06 -4.0899608e-06 -4.081093e-06 -3.5853486e-06 -12.46076 0 Loop time of 1.54156 on 1 procs for 712 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.46029762 -12.4607596137 -12.4607596137 Force two-norm initial, final = 0.0897734 1.10412e-07 Force max component initial, final = 0.087859 2.03251e-08 Final line search alpha, max atom move = 0.5 1.01625e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 93.81 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 0.85 Comm | 0.020264 | 0.020264 | 0.020264 | 0.0 | 1.31 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.06 Other | | 0.06108 | | | 3.96 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 350095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350095 -12.46674 -12.46674 -9.4952084 2.6416839 -0.92217967 -30.20513 -12.46674 0 350100 -12.467134 -12.467134 -5.1485116 0.19102682 0.20172484 -15.838286 -12.467134 0 350200 -12.467318 -12.467318 0.61314502 0.3272006 0.63519945 0.87703503 -12.467318 0 350300 -12.467326 -12.467326 -0.2731436 -0.11150588 -0.38977084 -0.31815407 -12.467326 0 350400 -12.467332 -12.467332 0.0085365532 -0.34967298 -0.20189952 0.57718216 -12.467332 0 350500 -12.467343 -12.467343 0.014179811 -0.13142167 -0.055185314 0.22914642 -12.467343 0 350600 -12.467343 -12.467343 0.031200931 0.030768808 0.063228691 -0.00039470695 -12.467343 0 350700 -12.467343 -12.467343 0.0023878382 0.0028540025 0.0024415697 0.0018679424 -12.467343 0 350800 -12.467343 -12.467343 -2.7807592e-06 -8.0842538e-06 2.2183571e-08 -2.8020745e-07 -12.467343 0 350900 -12.467343 -12.467343 0.00029619767 0.00042886105 0.00041343102 4.6300931e-05 -12.467343 0 351000 -12.467343 -12.467343 -7.0204151e-06 -2.0260774e-06 -2.1829627e-06 -1.6852205e-05 -12.467343 0 351100 -12.467343 -12.467343 -1.0900497e-06 -2.246847e-06 -2.4901094e-06 1.4668072e-06 -12.467343 0 351169 -12.467343 -12.467343 -5.3235554e-09 -9.0501514e-10 -1.7328544e-09 -1.3332797e-08 -12.467343 0 Loop time of 2.89985 on 1 procs for 1074 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4667398924 -12.46734309 -12.46734309 Force two-norm initial, final = 0.101439 5.67208e-11 Force max component initial, final = 0.0991796 4.37802e-11 Final line search alpha, max atom move = 0.5 2.18901e-11 Iterations, force evaluations = 1074 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7144 | 2.7144 | 2.7144 | 0.0 | 93.61 Neigh | 0.010717 | 0.010717 | 0.010717 | 0.0 | 0.37 Comm | 0.062446 | 0.062446 | 0.062446 | 0.0 | 2.15 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.05 Other | | 0.1105 | | | 3.81 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 351169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351169 -12.47409 -12.47409 -11.574624 0.68998967 -1.2194497 -34.194412 -12.47409 0 351200 -12.474775 -12.474775 -5.6132019 -10.477959 -4.5127573 -1.8488896 -12.474775 0 351300 -12.474856 -12.474856 0.35804528 0.19909484 -0.0040182111 0.87905921 -12.474856 0 351400 -12.474857 -12.474857 -0.00057943548 0.17039183 -0.080020031 -0.092110102 -12.474857 0 351500 -12.474857 -12.474857 0.018162487 0.011081464 0.072828769 -0.029422773 -12.474857 0 351600 -12.474857 -12.474857 -0.026450365 -0.022431027 -0.020213978 -0.03670609 -12.474857 0 351700 -12.474857 -12.474857 -0.015357665 -0.0038885311 -0.00048251972 -0.041701943 -12.474857 0 351800 -12.474857 -12.474857 -0.0186252 -0.0034043481 0.00010686735 -0.052578118 -12.474857 0 351900 -12.474857 -12.474857 -0.0069022179 -0.012385918 -0.0090951506 0.00077441485 -12.474857 0 352000 -12.474857 -12.474857 0.010485887 0.0057985271 0.012974174 0.01268496 -12.474857 0 352100 -12.474857 -12.474857 -0.0030674357 -0.0045336268 -0.004114333 -0.00055434744 -12.474857 0 352167 -12.474857 -12.474857 0.00019125001 0.00026056306 0.00028934466 2.3842312e-05 -12.474857 0 Loop time of 2.58344 on 1 procs for 998 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 = -12.4740900575 -12.4748573056 -12.4748573056 Force two-norm initial, final = 0.114362 1.36244e-06 Force max component initial, final = 0.112229 9.49221e-07 Final line search alpha, max atom move = 1 9.49221e-07 Iterations, force evaluations = 998 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4307 | 2.4307 | 2.4307 | 0.0 | 94.09 Neigh | 0.040475 | 0.040475 | 0.040475 | 0.0 | 1.57 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 1.09 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.05 Other | | 0.08267 | | | 3.20 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 47 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 : 352167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352167 -12.482175 -12.482175 -11.602137 0.99193111 -1.6460599 -34.152283 -12.482175 0 352200 -12.482908 -12.482908 1.3664416 0.71638678 2.7780636 0.60487454 -12.482908 0 352300 -12.482994 -12.482994 -1.6176129 -1.2555481 -3.3490528 -0.2482378 -12.482994 0 352400 -12.483 -12.483 0.0041201171 0.02323607 0.010417264 -0.021292983 -12.483 0 352500 -12.483 -12.483 0.027369184 0.068586219 -0.05121994 0.064741273 -12.483 0 352600 -12.483 -12.483 0.0066058808 0.002858254 -0.0066045798 0.023563968 -12.483 0 352700 -12.483 -12.483 0.0020653479 -0.00015572645 0.002044625 0.004307145 -12.483 0 352763 -12.483 -12.483 -0.000645624 0.00021775759 -0.0013490721 -0.00080555751 -12.483 0 Loop time of 1.31321 on 1 procs for 596 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4821746748 -12.4829999659 -12.4829999659 Force two-norm initial, final = 0.114481 6.38509e-06 Force max component initial, final = 0.112034 4.42349e-06 Final line search alpha, max atom move = 1 4.42349e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 92.86 Neigh | 0.029777 | 0.029777 | 0.029777 | 0.0 | 2.27 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 1.30 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.04609 | | | 3.51 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 352763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352763 -12.490451 -12.490451 -11.604696 0.46714177 -0.92261194 -34.358616 -12.490451 0 352800 -12.491232 -12.491232 0.48822202 0.64144491 0.60882643 0.21439473 -12.491232 0 352900 -12.49127 -12.49127 -0.17515772 -0.0011669897 -0.0755315 -0.44877467 -12.49127 0 353000 -12.491271 -12.491271 0.1123471 0.17991308 0.12776189 0.029366332 -12.491271 0 353100 -12.491271 -12.491271 -0.0072231847 0.075181825 -0.061013759 -0.035837621 -12.491271 0 353200 -12.491271 -12.491271 -0.001168791 -0.0049894614 0.0025142024 -0.0010311139 -12.491271 0 353300 -12.491271 -12.491271 -0.0030928664 0.0019124935 -0.018388893 0.0071978006 -12.491271 0 353400 -12.491271 -12.491271 -0.00012076206 -0.00037337085 -2.8064581e-05 3.9149253e-05 -12.491271 0 353469 -12.491271 -12.491271 -5.7654322e-08 -4.9993315e-07 -1.4311723e-06 1.7581425e-06 -12.491271 0 Loop time of 1.72274 on 1 procs for 706 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.490451254 -12.4912712044 -12.4912712044 Force two-norm initial, final = 0.114952 1.79138e-07 Force max component initial, final = 0.112652 3.89863e-08 Final line search alpha, max atom move = 0.5 1.94931e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 94.21 Neigh | 0.0085917 | 0.0085917 | 0.0085917 | 0.0 | 0.50 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 1.97 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.05 Other | | 0.05611 | | | 3.26 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 353469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353469 -12.4981 -12.4981 -10.823601 -1.5649863 -0.23325978 -30.672557 -12.4981 0 353500 -12.498697 -12.498697 0.29591729 0.65413528 2.0292051 -1.7955885 -12.498697 0 353600 -12.498748 -12.498748 0.43710597 -0.16310851 0.71580833 0.7586181 -12.498748 0 353700 -12.498751 -12.498751 -0.075821361 -0.062903262 -0.36201199 0.19745117 -12.498751 0 353800 -12.498752 -12.498752 -0.052625623 0.013746469 0.031354528 -0.20297786 -12.498752 0 353900 -12.498755 -12.498755 -0.032955813 -0.011811938 0.014448648 -0.10150415 -12.498755 0 354000 -12.498755 -12.498755 -0.014048668 0.0029886378 -0.034938401 -0.01019624 -12.498755 0 354100 -12.498755 -12.498755 -0.012015759 -0.0325137 -0.0066379886 0.0031044123 -12.498755 0 354200 -12.498755 -12.498755 0.010708428 0.006234469 0.018032138 0.0078586781 -12.498755 0 354300 -12.498755 -12.498755 -0.00040281776 -0.00090460883 -1.8978458e-06 -0.0003019466 -12.498755 0 354400 -12.498755 -12.498755 6.7941393e-06 0.0001119291 2.182119e-05 -0.00011336787 -12.498755 0 354500 -12.498755 -12.498755 5.8243597e-07 4.7894435e-06 -4.3848889e-06 1.3427533e-06 -12.498755 0 354526 -12.498755 -12.498755 -5.5315236e-10 -4.7614431e-09 5.7542605e-10 2.5265599e-09 -12.498755 0 Loop time of 3.16717 on 1 procs for 1057 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4980996605 -12.4987549281 -12.4987549281 Force two-norm initial, final = 0.102711 3.57804e-10 Force max component initial, final = 0.100518 7.52112e-11 Final line search alpha, max atom move = 0.5 3.76056e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.994 | 2.994 | 2.994 | 0.0 | 94.53 Neigh | 0.024611 | 0.024611 | 0.024611 | 0.0 | 0.78 Comm | 0.04379 | 0.04379 | 0.04379 | 0.0 | 1.38 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.05 Other | | 0.1029 | | | 3.25 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 354526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354526 -12.503921 -12.503921 -7.8727796 -1.986439 0.90738813 -22.539288 -12.503921 0 354600 -12.504267 -12.504267 -0.064629889 0.19665026 -0.17326061 -0.21727932 -12.504267 0 354700 -12.504268 -12.504268 0.039013364 0.19390927 0.11653677 -0.19340594 -12.504268 0 354800 -12.504269 -12.504269 -0.041249967 -0.14716555 0.0058261501 0.017589497 -12.504269 0 354900 -12.50427 -12.50427 0.03898721 0.02830354 -0.013145639 0.10180373 -12.50427 0 355000 -12.50427 -12.50427 0.0011785954 -0.0041619162 -0.0010999314 0.0087976338 -12.50427 0 355100 -12.50427 -12.50427 -0.0055641864 -0.0059999468 -0.0065206866 -0.0041719259 -12.50427 0 355200 -12.50427 -12.50427 -1.8450261e-05 3.4501134e-05 4.7894712e-05 -0.00013774663 -12.50427 0 355225 -12.50427 -12.50427 3.5754839e-05 3.0566014e-05 3.7642794e-05 3.9055709e-05 -12.50427 0 Loop time of 2.32497 on 1 procs for 699 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5039209384 -12.5042704844 -12.5042704844 Force two-norm initial, final = 0.0757248 2.22322e-07 Force max component initial, final = 0.0738325 1.27944e-07 Final line search alpha, max atom move = 1 1.27944e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2384 | 2.2384 | 2.2384 | 0.0 | 96.28 Neigh | 0.0071423 | 0.0071423 | 0.0071423 | 0.0 | 0.31 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.83 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.04 Other | | 0.05897 | | | 2.54 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 355225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355225 -12.506746 -12.506746 -3.4234303 -2.4451527 2.4365164 -10.261655 -12.506746 0 355300 -12.506814 -12.506814 0.35310365 0.40053751 0.44698902 0.21178441 -12.506814 0 355400 -12.506816 -12.506816 -0.077518803 -0.22032491 0.0093260773 -0.02155758 -12.506816 0 355500 -12.506816 -12.506816 -0.016708215 -0.02535944 -0.14629536 0.12153015 -12.506816 0 355600 -12.506816 -12.506816 -0.014562123 -0.012846039 -0.012764979 -0.018075349 -12.506816 0 355700 -12.506816 -12.506816 0.0053130832 0.014468881 -0.0083202642 0.0097906328 -12.506816 0 355800 -12.506816 -12.506816 -0.0045976915 -0.0050517704 -0.00085619752 -0.0078851064 -12.506816 0 355900 -12.506816 -12.506816 -0.0009522476 -0.0085740303 0.0091378516 -0.0034205641 -12.506816 0 356000 -12.506816 -12.506816 -3.3301696e-05 7.484033e-05 -0.00031394661 0.00013920119 -12.506816 0 356100 -12.506816 -12.506816 3.7789416e-05 0.00016832107 -1.1399974e-05 -4.3552849e-05 -12.506816 0 356200 -12.506816 -12.506816 -1.9460653e-06 -2.7235767e-06 -6.3779155e-06 3.2632964e-06 -12.506816 0 356282 -12.506816 -12.506816 -1.9040945e-09 -2.1693696e-08 3.4557704e-08 -1.8576292e-08 -12.506816 0 Loop time of 3.02729 on 1 procs for 1057 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5067458886 -12.5068162333 -12.5068162333 Force two-norm initial, final = 0.0361367 3.17863e-09 Force max component initial, final = 0.0336044 7.00732e-10 Final line search alpha, max atom move = 0.5 3.50366e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8728 | 2.8728 | 2.8728 | 0.0 | 94.90 Neigh | 0.0035608 | 0.0035608 | 0.0035608 | 0.0 | 0.12 Comm | 0.028066 | 0.028066 | 0.028066 | 0.0 | 0.93 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.05 Other | | 0.1211 | | | 4.00 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 356282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356282 -12.506002 -12.506002 1.1768539 -4.2084823 3.8236523 3.9153917 -12.506002 0 356300 -12.506012 -12.506012 -0.073995277 0.054032273 -0.18010302 -0.095915088 -12.506012 0 356400 -12.506013 -12.506013 -0.059099341 0.01695526 -0.23369844 0.03944516 -12.506013 0 356500 -12.506013 -12.506013 0.055340775 0.018189031 0.062786327 0.085046968 -12.506013 0 356600 -12.506013 -12.506013 -0.014254678 -0.01847467 3.6121243e-05 -0.024325485 -12.506013 0 356700 -12.506013 -12.506013 -0.0022616896 -0.0039214502 -0.0033066515 0.00044303276 -12.506013 0 356800 -12.506013 -12.506013 -8.3788237e-06 -8.5603821e-06 4.735188e-06 -2.1311277e-05 -12.506013 0 356873 -12.506013 -12.506013 4.3558793e-06 1.4341986e-05 3.9878914e-07 -1.6731377e-06 -12.506013 0 Loop time of 1.41568 on 1 procs for 591 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 = -12.5060021066 -12.5060134632 -12.5060134632 Force two-norm initial, final = 0.0227659 4.79193e-08 Force max component initial, final = 0.0137801 4.69681e-08 Final line search alpha, max atom move = 1 4.69681e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 94.36 Neigh | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.10 Comm | 0.016287 | 0.016287 | 0.016287 | 0.0 | 1.15 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.06116 | | | 4.32 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 356873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356873 -12.5022 -12.5022 5.6809289 -4.7818032 4.9765498 16.84804 -12.5022 0 356900 -12.50235 -12.50235 0.76539961 0.28979424 -0.57863425 2.5850388 -12.50235 0 357000 -12.50237 -12.50237 -0.21256267 -0.9442407 0.22255157 0.084001108 -12.50237 0 357100 -12.502375 -12.502375 0.010932967 0.29485895 0.22049804 -0.48255809 -12.502375 0 357200 -12.502375 -12.502375 0.036991471 0.080399153 -0.08868003 0.11925529 -12.502375 0 357300 -12.502375 -12.502375 -0.0021345823 0.0055892825 -0.0074169215 -0.0045761078 -12.502375 0 357400 -12.502375 -12.502375 -0.010968349 -0.022465616 0.0032772858 -0.013716717 -12.502375 0 357500 -12.502375 -12.502375 0.00076610993 0.0005435372 0.00065721843 0.0010975742 -12.502375 0 357573 -12.502375 -12.502375 -6.0558372e-08 -0.00066410792 0.0006933949 -2.9468654e-05 -12.502375 0 Loop time of 1.62844 on 1 procs for 700 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5022000794 -12.5023752471 -12.5023752471 Force two-norm initial, final = 0.0607252 3.17116e-06 Force max component initial, final = 0.0551687 2.2707e-06 Final line search alpha, max atom move = 1 2.2707e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5298 | 1.5298 | 1.5298 | 0.0 | 93.94 Neigh | 0.0064139 | 0.0064139 | 0.0064139 | 0.0 | 0.39 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 1.15 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.05 Other | | 0.07248 | | | 4.45 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 357573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357573 -12.496571 -12.496571 8.7234468 -4.958752 5.5096742 25.619418 -12.496571 0 357600 -12.496923 -12.496923 0.61075272 0.30763593 0.20082988 1.3237923 -12.496923 0 357700 -12.496953 -12.496953 -0.096220116 -0.13000019 -0.081962012 -0.07669814 -12.496953 0 357800 -12.496954 -12.496954 -0.16408381 0.018923254 -0.098158761 -0.41301593 -12.496954 0 357900 -12.496955 -12.496955 0.18255483 0.17972368 0.1984747 0.1694661 -12.496955 0 358000 -12.496956 -12.496956 -0.042649326 -0.017974567 -0.098073227 -0.011900185 -12.496956 0 358100 -12.496956 -12.496956 -0.0034996242 -0.0057308315 -0.0025185244 -0.0022495167 -12.496956 0 358200 -12.496956 -12.496956 -0.0013056196 -0.0021175079 0.00058131788 -0.0023806689 -12.496956 0 358300 -12.496956 -12.496956 0.00013464556 2.568295e-05 -9.8104413e-05 0.00047635815 -12.496956 0 358379 -12.496956 -12.496956 -8.1497422e-05 -0.00014080114 -0.00010803636 4.3452345e-06 -12.496956 0 Loop time of 1.98743 on 1 procs for 806 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 = -12.4965708035 -12.4969556972 -12.4969556972 Force two-norm initial, final = 0.089071 5.98096e-07 Force max component initial, final = 0.0839065 4.61353e-07 Final line search alpha, max atom move = 1 4.61353e-07 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8763 | 1.8763 | 1.8763 | 0.0 | 94.41 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.51 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 1.06 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.05 Other | | 0.07884 | | | 3.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 358379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358379 -12.492135 -12.492135 7.0544514 1.6089171 -1.4933891 21.047826 -12.492135 0 358400 -12.492362 -12.492362 -0.32568952 -0.39442903 1.0495704 -1.63221 -12.492362 0 358500 -12.492393 -12.492393 0.17305085 -0.0016748458 0.19077517 0.33005224 -12.492393 0 358600 -12.492393 -12.492393 0.053679757 0.015606233 0.040953051 0.10447999 -12.492393 0 358700 -12.492393 -12.492393 0.00034530031 0.00050798753 4.6548992e-05 0.0004813644 -12.492393 0 358800 -12.492393 -12.492393 0.00036900879 5.2197967e-05 0.00042710225 0.00062772616 -12.492393 0 358842 -12.492393 -12.492393 3.6776335e-05 3.2856034e-05 8.6509136e-05 -9.0361646e-06 -12.492393 0 Loop time of 1.10635 on 1 procs for 463 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 = -12.4921349678 -12.4923927184 -12.4923927184 Force two-norm initial, final = 0.0707624 3.66582e-07 Force max component initial, final = 0.0689543 2.83496e-07 Final line search alpha, max atom move = 1 2.83496e-07 Iterations, force evaluations = 463 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 93.50 Neigh | 0.0063698 | 0.0063698 | 0.0063698 | 0.0 | 0.58 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 2.53 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.05 Other | | 0.03676 | | | 3.32 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 358842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358842 -12.485388 -12.485388 11.07057 -3.4000109 4.6564985 31.955224 -12.485388 0 358900 -12.485939 -12.485939 -0.038192184 -0.037701334 0.040999711 -0.11787493 -12.485939 0 359000 -12.485957 -12.485957 0.018347563 0.028598755 0.0024898203 0.023954112 -12.485957 0 359100 -12.485957 -12.485957 -0.0099625954 -0.00060628369 -0.01660937 -0.012672133 -12.485957 0 359200 -12.485957 -12.485957 -2.0352856e-05 -9.9125224e-05 -4.9349424e-05 8.741608e-05 -12.485957 0 359299 -12.485957 -12.485957 2.6988911e-05 0.0004454116 -5.2726013e-05 -0.00031171886 -12.485957 0 Loop time of 1.21923 on 1 procs for 457 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 = -12.4853883793 -12.4859568636 -12.4859568636 Force two-norm initial, final = 0.108532 2.00706e-06 Force max component initial, final = 0.104713 1.46029e-06 Final line search alpha, max atom move = 1 1.46029e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 92.70 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 0.82 Comm | 0.04083 | 0.04083 | 0.04083 | 0.0 | 3.35 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.05 Other | | 0.03744 | | | 3.07 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 359299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359299 -12.479258 -12.479258 10.361407 -4.0085582 4.2165911 30.876187 -12.479258 0 359300 -12.479284 -12.479284 -6.2172788 -8.8146946 -6.2537032 -3.5834385 -12.479284 0 359400 -12.47978 -12.47978 -0.081529831 -0.033535402 -0.079263842 -0.13179025 -12.47978 0 359500 -12.479782 -12.479782 -0.02615056 -0.026945595 -0.041469443 -0.010036643 -12.479782 0 359600 -12.479782 -12.479782 -0.0016936785 -0.0016239728 -0.0033151056 -0.00014195719 -12.479782 0 359700 -12.479782 -12.479782 -0.0015958189 -4.66097e-05 -0.0018345132 -0.0029063339 -12.479782 0 359800 -12.479782 -12.479782 -1.3354491e-05 -1.4718365e-05 -6.9088693e-05 4.3743585e-05 -12.479782 0 359809 -12.479782 -12.479782 2.4036778e-05 5.0464636e-05 -8.7452513e-06 3.039095e-05 -12.479782 0 Loop time of 1.7085 on 1 procs for 510 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 = -12.4792576161 -12.4797816633 -12.4797816633 Force two-norm initial, final = 0.105006 1.95579e-07 Force max component initial, final = 0.101216 1.65508e-07 Final line search alpha, max atom move = 1 1.65508e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 92.16 Neigh | 0.01288 | 0.01288 | 0.01288 | 0.0 | 0.75 Comm | 0.038831 | 0.038831 | 0.038831 | 0.0 | 2.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.04 Other | | 0.08149 | | | 4.77 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 359809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359809 -12.473852 -12.473852 8.92136 -4.1755454 3.3344121 27.605213 -12.473852 0 359900 -12.474266 -12.474266 -0.77049616 -2.6192481 0.36562271 -0.057863067 -12.474266 0 360000 -12.474268 -12.474268 -0.40827474 -0.14074329 -0.9031875 -0.18089343 -12.474268 0 360100 -12.474269 -12.474269 -0.13365424 -0.31011253 -0.035175619 -0.055674571 -12.474269 0 360200 -12.47427 -12.47427 0.0055362902 0.0053378222 0.0040722196 0.007198829 -12.47427 0 360300 -12.47427 -12.47427 -0.00020886734 -0.0016116819 -0.00063911059 0.0016241905 -12.47427 0 360400 -12.47427 -12.47427 -2.1870696e-05 2.3454817e-05 7.1488801e-05 -0.00016055571 -12.47427 0 360424 -12.47427 -12.47427 1.6111783e-05 1.4962483e-05 1.7532323e-05 1.5840543e-05 -12.47427 0 Loop time of 1.96481 on 1 procs for 615 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 = -12.4738522836 -12.4742695713 -12.4742695713 Force two-norm initial, final = 0.0939634 9.51937e-08 Force max component initial, final = 0.0905273 5.75112e-08 Final line search alpha, max atom move = 1 5.75112e-08 Iterations, force evaluations = 615 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8427 | 1.8427 | 1.8427 | 0.0 | 93.79 Neigh | 0.0079327 | 0.0079327 | 0.0079327 | 0.0 | 0.40 Comm | 0.031043 | 0.031043 | 0.031043 | 0.0 | 1.58 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.05 Other | | 0.08205 | | | 4.18 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 360424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360424 -12.469377 -12.469377 8.42729 -2.5400847 4.1827306 23.639224 -12.469377 0 360500 -12.469676 -12.469676 0.78754402 1.4616129 0.5229454 0.37807377 -12.469676 0 360600 -12.469684 -12.469684 -0.084546017 0.01613957 0.025424899 -0.29520252 -12.469684 0 360700 -12.469684 -12.469684 0.0053000507 -0.00010238321 0.012996826 0.0030057092 -12.469684 0 360800 -12.469684 -12.469684 -0.0016318271 -0.0015893078 -0.0018605987 -0.001445575 -12.469684 0 360857 -12.469684 -12.469684 6.8872193e-06 8.382601e-05 -6.1075245e-05 -2.089107e-06 -12.469684 0 Loop time of 1.76685 on 1 procs for 433 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 = -12.4693771557 -12.4696840555 -12.4696840555 Force two-norm initial, final = 0.080662 4.20873e-07 Force max component initial, final = 0.0775471 2.75087e-07 Final line search alpha, max atom move = 1 2.75087e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 93.34 Neigh | 0.041251 | 0.041251 | 0.041251 | 0.0 | 2.33 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 1.39 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.04 Other | | 0.05117 | | | 2.90 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 360857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360857 -12.4659 -12.4659 6.7389695 -1.8095678 2.6791391 19.347337 -12.4659 0 360900 -12.466087 -12.466087 -1.6273965 -0.62075698 -2.5639017 -1.6975308 -12.466087 0 361000 -12.466096 -12.466096 -0.20803014 -0.39309042 0.076713815 -0.30771381 -12.466096 0 361100 -12.466097 -12.466097 -0.093409393 -0.069089154 -0.037388782 -0.17375024 -12.466097 0 361200 -12.466097 -12.466097 -0.08656179 -0.0089577233 -0.10425522 -0.14647243 -12.466097 0 361300 -12.466098 -12.466098 -0.0048108612 -0.015686839 0.0019664057 -0.00071215073 -12.466098 0 361400 -12.466098 -12.466098 -0.0057267695 -7.0157931e-07 -0.0030746518 -0.014104955 -12.466098 0 361477 -12.466098 -12.466098 0.00075914886 0.00062165961 0.0009602645 0.00069552247 -12.466098 0 Loop time of 1.86209 on 1 procs for 620 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 = -12.4658999949 -12.4660979336 -12.4660979336 Force two-norm initial, final = 0.0654752 5.36556e-06 Force max component initial, final = 0.0634879 3.15183e-06 Final line search alpha, max atom move = 1 3.15183e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7466 | 1.7466 | 1.7466 | 0.0 | 93.80 Neigh | 0.02194 | 0.02194 | 0.02194 | 0.0 | 1.18 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 0.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.07549 | | | 4.05 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 361477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361477 -12.463424 -12.463424 4.3207975 -1.7098355 1.5398907 13.132337 -12.463424 0 361500 -12.46351 -12.46351 -0.10751057 0.11343934 -0.52735175 0.091380683 -12.46351 0 361600 -12.463522 -12.463522 0.21507206 0.42642513 0.079853109 0.13893795 -12.463522 0 361700 -12.463522 -12.463522 -0.10229258 -0.088146362 -0.14220252 -0.076528868 -12.463522 0 361800 -12.463522 -12.463522 0.0045494228 0.0040090412 0.0058106497 0.0038285775 -12.463522 0 361900 -12.463522 -12.463522 0.00052110552 0.00092921332 0.00083936751 -0.00020526427 -12.463522 0 361973 -12.463522 -12.463522 -0.00013254141 -0.00020781785 -0.00024328078 5.3474398e-05 -12.463522 0 Loop time of 1.16942 on 1 procs for 496 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 = -12.463424464 -12.4635223331 -12.4635223331 Force two-norm initial, final = 0.0445603 1.29658e-06 Force max component initial, final = 0.0431047 7.98662e-07 Final line search alpha, max atom move = 1 7.98662e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 93.08 Neigh | 0.0071054 | 0.0071054 | 0.0071054 | 0.0 | 0.61 Comm | 0.013815 | 0.013815 | 0.013815 | 0.0 | 1.18 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.05917 | | | 5.06 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 361973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361973 -12.461953 -12.461953 1.8998475 -1.5023228 0.3279615 6.8739037 -12.461953 0 362000 -12.461981 -12.461981 -0.045419564 -0.19227359 0.17893699 -0.1229221 -12.461981 0 362100 -12.461982 -12.461982 0.041690687 -0.1387756 0.12590854 0.13793912 -12.461982 0 362200 -12.461983 -12.461983 0.083492004 0.10070518 0.095529872 0.054240959 -12.461983 0 362300 -12.461983 -12.461983 0.055455994 -0.00024968077 0.015115155 0.15150251 -12.461983 0 362400 -12.461984 -12.461984 -0.0045955858 -0.010365126 -0.0020023876 -0.0014192437 -12.461984 0 362500 -12.461984 -12.461984 -0.0037141641 0.0031122034 -0.0065643261 -0.0076903697 -12.461984 0 362600 -12.461984 -12.461984 0.00028543122 0.00031807714 0.00088777615 -0.00034955962 -12.461984 0 362700 -12.461984 -12.461984 -3.9703537e-05 -4.0405081e-05 -3.1462016e-05 -4.7243513e-05 -12.461984 0 362800 -12.461984 -12.461984 5.1608518e-05 5.7723511e-05 8.5558078e-05 1.1543964e-05 -12.461984 0 362900 -12.461984 -12.461984 -2.5536333e-08 -4.9159522e-08 -6.7442438e-08 3.9992963e-08 -12.461984 0 363000 -12.461984 -12.461984 -6.3123376e-10 -1.8683723e-10 1.7035383e-10 -1.8772179e-09 -12.461984 0 363060 -12.461984 -12.461984 8.1543271e-11 3.3913707e-11 1.5900681e-10 5.170929e-11 -12.461984 0 Loop time of 3.52911 on 1 procs for 1087 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4619528461 -12.461983811 -12.461983811 Force two-norm initial, final = 0.0236298 9.62809e-13 Force max component initial, final = 0.0225669 5.22059e-13 Final line search alpha, max atom move = 1 5.22059e-13 Iterations, force evaluations = 1087 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3126 | 3.3126 | 3.3126 | 0.0 | 93.87 Neigh | 0.0031939 | 0.0031939 | 0.0031939 | 0.0 | 0.09 Comm | 0.029422 | 0.029422 | 0.029422 | 0.0 | 0.83 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.04 Other | | 0.1822 | | | 5.16 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 363060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363060 -12.46144 -12.46144 0.9016793 -0.33705318 0.29465531 2.7474358 -12.46144 0 363100 -12.461444 -12.461444 0.098506934 0.13055565 0.067895765 0.097069387 -12.461444 0 363200 -12.461444 -12.461444 0.00034037351 0.0003502509 9.9618905e-05 0.00057125074 -12.461444 0 363300 -12.461444 -12.461444 1.7754315e-05 7.857361e-05 -3.2876764e-05 7.5660995e-06 -12.461444 0 363400 -12.461444 -12.461444 2.028935e-05 1.3822773e-05 8.8358084e-05 -4.1312807e-05 -12.461444 0 363421 -12.461444 -12.461444 -4.0934275e-09 2.0926663e-09 -1.4503972e-08 1.3102321e-10 -12.461444 0 Loop time of 0.878435 on 1 procs for 361 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4614399532 -12.4614443649 -12.4614443649 Force two-norm initial, final = 0.00930685 8.6493e-09 Force max component initial, final = 0.00902053 2.40566e-09 Final line search alpha, max atom move = 0.5 1.20283e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79129 | 0.79129 | 0.79129 | 0.0 | 90.08 Neigh | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.19 Comm | 0.0090706 | 0.0090706 | 0.0090706 | 0.0 | 1.03 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.05 Other | | 0.07592 | | | 8.64 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 363421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363421 -12.461885 -12.461885 -0.7328834 0.32608391 -0.26682888 -2.2579052 -12.461885 0 363500 -12.461888 -12.461888 -0.021995011 0.0092419043 0.0006865202 -0.075913456 -12.461888 0 363600 -12.461888 -12.461888 0.011496817 0.024501865 0.0015910749 0.0083975126 -12.461888 0 363700 -12.461888 -12.461888 -0.00083327169 -0.00091942367 -0.0024099554 0.00082956402 -12.461888 0 363800 -12.461888 -12.461888 0.0035180278 0.0055280247 0.0049633676 6.2691092e-05 -12.461888 0 363900 -12.461888 -12.461888 -0.0015928408 -0.0014130348 -0.0034871593 0.00012167162 -12.461888 0 363933 -12.461888 -12.461888 -4.3320963e-05 -0.00022332747 -4.7553682e-05 0.00014091827 -12.461888 0 Loop time of 1.2725 on 1 procs for 512 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4618847134 -12.4618877226 -12.4618877226 Force two-norm initial, final = 0.0076766 1.17056e-06 Force max component initial, final = 0.00741356 7.33243e-07 Final line search alpha, max atom move = 1 7.33243e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2146 | 1.2146 | 1.2146 | 0.0 | 95.45 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 1.04 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.05 Other | | 0.04323 | | | 3.40 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 363933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363933 -12.463285 -12.463285 -2.3223804 0.96319396 -0.8139096 -7.1164255 -12.463285 0 364000 -12.463315 -12.463315 0.0040790169 0.13844843 0.097585493 -0.22379687 -12.463315 0 364100 -12.463315 -12.463315 0.034396921 0.021046818 -0.010039719 0.092183664 -12.463315 0 364200 -12.463315 -12.463315 -0.013292768 0.0028103869 0.00058027302 -0.043268965 -12.463315 0 364300 -12.463315 -12.463315 -0.00038640639 0.0068980887 -0.0067586821 -0.0012986257 -12.463315 0 364400 -12.463315 -12.463315 0.0029656886 0.00029400905 0.0041767541 0.0044263028 -12.463315 0 364500 -12.463315 -12.463315 -0.00010087603 -0.00035656384 -0.00035906202 0.00041299778 -12.463315 0 364600 -12.463315 -12.463315 -2.2458404e-05 -2.0881623e-05 -2.224901e-05 -2.4244579e-05 -12.463315 0 364639 -12.463315 -12.463315 1.9101074e-08 -4.3135068e-08 5.7600466e-08 4.2837823e-08 -12.463315 0 Loop time of 1.48503 on 1 procs for 706 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 = -12.4632846508 -12.4633151936 -12.4633151936 Force two-norm initial, final = 0.0241584 3.76378e-08 Force max component initial, final = 0.0233652 6.76948e-09 Final line search alpha, max atom move = 0.5 3.38474e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3986 | 1.3986 | 1.3986 | 0.0 | 94.18 Neigh | 0.0034902 | 0.0034902 | 0.0034902 | 0.0 | 0.24 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 1.33 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.06201 | | | 4.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 364639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364639 -12.465643 -12.465643 -3.8591232 1.5664717 -1.3523191 -11.791522 -12.465643 0 364700 -12.465724 -12.465724 -0.52010044 -0.75831559 -1.1409179 0.33893218 -12.465724 0 364800 -12.465728 -12.465728 -0.15130816 -0.32805931 -0.080174069 -0.045691108 -12.465728 0 364900 -12.465729 -12.465729 0.020982496 0.063496669 -0.076639852 0.076090671 -12.465729 0 365000 -12.465729 -12.465729 -0.039178559 -0.083090303 0.0089307951 -0.043376171 -12.465729 0 365100 -12.465729 -12.465729 -0.00028264802 0.0048874521 0.0044583953 -0.010193792 -12.465729 0 365200 -12.465729 -12.465729 0.0061635124 0.00095744064 0.00037112173 0.017161975 -12.465729 0 365300 -12.465729 -12.465729 -0.0069859576 -0.0050047451 -0.0055489646 -0.010404163 -12.465729 0 365400 -12.465729 -12.465729 0.00038388338 -0.0039378487 0.002684226 0.0024052729 -12.465729 0 365500 -12.465729 -12.465729 -0.0022205256 -0.0039034111 0.0005345917 -0.0032927573 -12.465729 0 365516 -12.465729 -12.465729 -4.6405114e-05 3.0836265e-05 0.00013715291 -0.00030720452 -12.465729 0 Loop time of 2.01356 on 1 procs for 877 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 = -12.4656433694 -12.465728956 -12.465728956 Force two-norm initial, final = 0.0400183 1.29203e-06 Force max component initial, final = 0.038711 1.00854e-06 Final line search alpha, max atom move = 1 1.00854e-06 Iterations, force evaluations = 877 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8832 | 1.8832 | 1.8832 | 0.0 | 93.53 Neigh | 0.0045958 | 0.0045958 | 0.0045958 | 0.0 | 0.23 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 1.17 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.101 | | | 5.01 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 365516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365516 -12.468958 -12.468958 -5.3254639 2.1264789 -1.8853223 -16.217548 -12.468958 0 365600 -12.469123 -12.469123 0.016205336 0.029042116 0.017968856 0.0016050361 -12.469123 0 365700 -12.469124 -12.469124 -0.047985908 -0.075461347 -0.029073962 -0.039422416 -12.469124 0 365800 -12.469124 -12.469124 0.00086813789 0.00073955268 0.00077568116 0.0010891798 -12.469124 0 365900 -12.469124 -12.469124 -3.0319307e-05 -0.00016282547 -0.00015757433 0.00022944188 -12.469124 0 366000 -12.469124 -12.469124 -1.1711633e-06 -1.0168145e-06 -1.0846485e-05 8.3498091e-06 -12.469124 0 366053 -12.469124 -12.469124 1.5508827e-06 8.3196673e-07 1.1336704e-06 2.687011e-06 -12.469124 0 Loop time of 1.19482 on 1 procs for 537 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 = -12.4689583247 -12.4691236552 -12.4691236552 Force two-norm initial, final = 0.055037 9.96735e-09 Force max component initial, final = 0.0532326 8.81996e-09 Final line search alpha, max atom move = 1 8.81996e-09 Iterations, force evaluations = 537 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 94.25 Neigh | 0.0060105 | 0.0060105 | 0.0060105 | 0.0 | 0.50 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 1.30 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.04642 | | | 3.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 366053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366053 -12.47324 -12.47324 -6.3647439 3.0627814 -2.6929499 -19.464063 -12.47324 0 366100 -12.47349 -12.47349 -0.12509296 -0.21800017 0.011620715 -0.16889944 -12.47349 0 366200 -12.473498 -12.473498 -0.029045581 -0.25308918 -0.021713775 0.18766621 -12.473498 0 366300 -12.473498 -12.473498 0.011586045 0.076046255 0.01201804 -0.05330616 -12.473498 0 366400 -12.473498 -12.473498 -0.0068014553 -0.022704384 -0.0088494262 0.011149444 -12.473498 0 366500 -12.473498 -12.473498 -0.00038939997 0.00048822888 -0.00030028577 -0.001356143 -12.473498 0 366600 -12.473498 -12.473498 -2.2215987e-05 -3.3348899e-05 -1.9663035e-05 -1.3636026e-05 -12.473498 0 366700 -12.473498 -12.473498 5.4065024e-08 -2.7919704e-07 1.3583589e-08 4.2780852e-07 -12.473498 0 366765 -12.473498 -12.473498 -3.0188901e-09 -1.1912669e-09 2.4580576e-11 -7.8899841e-09 -12.473498 0 Loop time of 1.80722 on 1 procs for 712 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4732401179 -12.4734982717 -12.4734982717 Force two-norm initial, final = 0.0665475 4.59743e-10 Force max component initial, final = 0.0638743 1.04351e-10 Final line search alpha, max atom move = 0.5 5.21755e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.697 | 1.697 | 1.697 | 0.0 | 93.90 Neigh | 0.0060837 | 0.0060837 | 0.0060837 | 0.0 | 0.34 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 1.04 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.08426 | | | 4.66 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 12 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 : 366765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366765 -12.478464 -12.478464 -7.5874339 3.6216401 -2.7296728 -23.654269 -12.478464 0 366800 -12.478796 -12.478796 0.81429206 0.24566141 1.3973595 0.79985529 -12.478796 0 366900 -12.478833 -12.478833 -0.27780941 -0.58890484 0.030878242 -0.27540162 -12.478833 0 367000 -12.478836 -12.478836 -0.0062796491 -0.16786472 0.10013654 0.048889225 -12.478836 0 367100 -12.478837 -12.478837 0.030615161 0.079052252 -0.043131128 0.055924359 -12.478837 0 367200 -12.478837 -12.478837 -0.0050965975 -0.0047224645 -0.0052946409 -0.0052726871 -12.478837 0 367300 -12.478837 -12.478837 -0.00043577362 -0.00060353643 -0.00074363659 3.9852145e-05 -12.478837 0 367400 -12.478837 -12.478837 -0.00015692529 -0.0001859241 -0.00017065505 -0.00011419674 -12.478837 0 367476 -12.478837 -12.478837 -9.1708019e-08 -2.3466224e-07 -4.1115615e-07 3.7069433e-07 -12.478837 0 Loop time of 1.53853 on 1 procs for 711 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.478463513 -12.4788369335 -12.4788369335 Force two-norm initial, final = 0.0804958 4.09631e-09 Force max component initial, final = 0.0776028 1.3485e-09 Final line search alpha, max atom move = 0.5 6.74248e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 93.11 Neigh | 0.012939 | 0.012939 | 0.012939 | 0.0 | 0.84 Comm | 0.034877 | 0.034877 | 0.034877 | 0.0 | 2.27 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.05723 | | | 3.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 367476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367476 -12.484436 -12.484436 -9.5060745 2.291411 -3.4983335 -27.311301 -12.484436 0 367500 -12.484868 -12.484868 -1.5138474 -0.099753325 -1.3123614 -3.1294275 -12.484868 0 367600 -12.484915 -12.484915 0.01349285 0.0011386475 -0.0077669334 0.047106836 -12.484915 0 367700 -12.484917 -12.484917 0.012162878 0.057917314 -0.027150061 0.0057213817 -12.484917 0 367800 -12.484917 -12.484917 0.00075690646 -0.0006232576 0.0021225447 0.00077143225 -12.484917 0 367831 -12.484917 -12.484917 -5.6366198e-07 -1.0866519e-06 -8.5581852e-08 -5.1875218e-07 -12.484917 0 Loop time of 0.889625 on 1 procs for 355 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4844358005 -12.4849168582 -12.4849168582 Force two-norm initial, final = 0.092274 2.63125e-07 Force max component initial, final = 0.0895693 5.57059e-08 Final line search alpha, max atom move = 0.5 2.78529e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83002 | 0.83002 | 0.83002 | 0.0 | 93.30 Neigh | 0.019927 | 0.019927 | 0.019927 | 0.0 | 2.24 Comm | 0.010497 | 0.010497 | 0.010497 | 0.0 | 1.18 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.04 Other | | 0.02866 | | | 3.22 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 367831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367831 -12.490834 -12.490834 -9.2046505 3.5807614 -3.852393 -27.34232 -12.490834 0 367900 -12.491322 -12.491322 -0.20768041 -0.095711864 0.7559935 -1.2833229 -12.491322 0 368000 -12.491339 -12.491339 0.23863931 0.54486888 0.39905951 -0.22801047 -12.491339 0 368100 -12.491341 -12.491341 0.026044095 0.13743349 0.047034333 -0.10633553 -12.491341 0 368200 -12.491341 -12.491341 0.012958733 -0.007836749 0.019285722 0.027427226 -12.491341 0 368300 -12.491341 -12.491341 0.011252109 0.0047391743 0.017859578 0.011157575 -12.491341 0 368400 -12.491341 -12.491341 0.014345879 0.0085287656 0.016547642 0.017961231 -12.491341 0 368500 -12.491341 -12.491341 0.0044046736 -0.0050592469 0.013438656 0.0048346118 -12.491341 0 368600 -12.491341 -12.491341 0.0034172756 0.0065296214 0.00099622537 0.0027259801 -12.491341 0 368700 -12.491341 -12.491341 7.9559112e-05 0.00023968424 3.7863112e-05 -3.8870013e-05 -12.491341 0 368800 -12.491341 -12.491341 9.4245804e-05 -8.305928e-05 0.00020321698 0.00016257972 -12.491341 0 368849 -12.491341 -12.491341 -2.371501e-05 -1.5583648e-05 -4.3277415e-05 -1.2283968e-05 -12.491341 0 Loop time of 2.49739 on 1 procs for 1018 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 = -12.4908344956 -12.4913412354 -12.4913412354 Force two-norm initial, final = 0.0930541 1.67982e-07 Force max component initial, final = 0.0896359 1.41833e-07 Final line search alpha, max atom move = 1 1.41833e-07 Iterations, force evaluations = 1018 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3041 | 2.3041 | 2.3041 | 0.0 | 92.26 Neigh | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.76 Comm | 0.03052 | 0.03052 | 0.03052 | 0.0 | 1.22 Output | 0.0095391 | 0.0095391 | 0.0095391 | 0.0 | 0.38 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.06 Other | | 0.1328 | | | 5.32 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 368849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368849 -12.497013 -12.497013 -9.0386514 2.7338234 -4.0168769 -25.832901 -12.497013 0 368900 -12.497452 -12.497452 0.33333538 -2.1660182 -0.33908796 3.5051124 -12.497452 0 369000 -12.497468 -12.497468 -0.16327425 -0.33575564 -0.2177692 0.063702088 -12.497468 0 369100 -12.497469 -12.497469 0.16548884 0.08225053 0.1862463 0.22796969 -12.497469 0 369200 -12.49747 -12.49747 -0.056228915 -0.068864125 -0.038804679 -0.061017942 -12.49747 0 369300 -12.49747 -12.49747 -0.046814055 -0.079132404 -0.031579116 -0.029730646 -12.49747 0 369400 -12.49747 -12.49747 -0.00044614331 -0.001033783 -0.00037872614 7.407923e-05 -12.49747 0 369500 -12.49747 -12.49747 0.00073851912 0.0011033109 0.0010485629 6.3683593e-05 -12.49747 0 369600 -12.49747 -12.49747 0.00014643626 -0.0014512441 -3.089156e-05 0.0019214445 -12.49747 0 369700 -12.49747 -12.49747 0.00023264598 0.0001939201 0.00047139606 3.2621769e-05 -12.49747 0 369800 -12.49747 -12.49747 -6.7647768e-06 -5.8610765e-06 -1.704192e-06 -1.2729062e-05 -12.49747 0 369864 -12.49747 -12.49747 4.3148073e-06 1.1227406e-06 2.787085e-06 9.0345963e-06 -12.49747 0 Loop time of 3.99721 on 1 procs for 1015 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4970125029 -12.49747011 -12.49747011 Force two-norm initial, final = 0.0878572 3.12975e-08 Force max component initial, final = 0.0846559 2.96085e-08 Final line search alpha, max atom move = 1 2.96085e-08 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0306 | 3.0306 | 3.0306 | 0.0 | 75.82 Neigh | 0.030804 | 0.030804 | 0.030804 | 0.0 | 0.77 Comm | 0.18785 | 0.18785 | 0.18785 | 0.0 | 4.70 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.080984 | 0.080984 | 0.080984 | 0.0 | 2.03 Other | | 0.6667 | | | 16.68 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 369864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369864 -12.502021 -12.502021 -6.9111172 3.5340209 -3.8331848 -20.434188 -12.502021 0 369900 -12.502284 -12.502284 1.3847549 -0.21412546 4.9914652 -0.62307491 -12.502284 0 370000 -12.502308 -12.502308 0.0058926153 0.24515257 -0.050232476 -0.17724224 -12.502308 0 370100 -12.502308 -12.502308 -0.039808995 -0.10746552 -0.019041561 0.0070800976 -12.502308 0 370200 -12.502308 -12.502308 0.0072759945 0.027578273 0.022230346 -0.027980636 -12.502308 0 370300 -12.502308 -12.502308 -0.0013234778 -0.00046488769 -0.00079627169 -0.0027092741 -12.502308 0 370400 -12.502308 -12.502308 5.5767178e-05 6.9407021e-05 3.8810051e-05 5.9084463e-05 -12.502308 0 370500 -12.502308 -12.502308 -2.9818452e-07 -3.8621863e-07 -3.8723243e-07 -1.2110249e-07 -12.502308 0 370570 -12.502308 -12.502308 9.6454348e-11 2.6954705e-10 -9.6860553e-11 1.1667654e-10 -12.502308 0 Loop time of 1.77549 on 1 procs for 706 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5020210841 -12.5023082652 -12.5023082652 Force two-norm initial, final = 0.0704546 2.76406e-11 Force max component initial, final = 0.0669404 6.9827e-12 Final line search alpha, max atom move = 0.5 3.49135e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 92.42 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 1.61 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 1.56 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.07733 | | | 4.36 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 29 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 : 370570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370570 -12.504715 -12.504715 -3.5844753 3.3810004 -3.3891314 -10.745295 -12.504715 0 370600 -12.504789 -12.504789 -0.020689128 -0.092037117 0.023429666 0.0065400673 -12.504789 0 370700 -12.504793 -12.504793 0.0015100567 0.09002076 0.040479095 -0.12596968 -12.504793 0 370800 -12.504793 -12.504793 -0.039538794 0.007873715 -0.11437809 -0.012112005 -12.504793 0 370900 -12.504793 -12.504793 -0.01564403 0.068608536 0.026113885 -0.14165451 -12.504793 0 371000 -12.504793 -12.504793 0.022506158 0.043591707 -0.034080539 0.058007305 -12.504793 0 371100 -12.504793 -12.504793 0.016895628 0.0074032905 0.01933754 0.023946055 -12.504793 0 371200 -12.504793 -12.504793 0.0041073124 0.0020923301 0.0040980505 0.0061315567 -12.504793 0 371300 -12.504793 -12.504793 -1.0617213e-05 0.00022819292 0.00022863782 -0.00048868238 -12.504793 0 371400 -12.504793 -12.504793 1.6061449e-06 -1.205874e-05 -3.4148254e-05 5.1025429e-05 -12.504793 0 371500 -12.504793 -12.504793 2.7651338e-06 3.584696e-05 2.488965e-05 -5.2441208e-05 -12.504793 0 371600 -12.504793 -12.504793 -1.1903846e-05 -3.9248013e-05 -2.8281442e-05 3.1817917e-05 -12.504793 0 371632 -12.504793 -12.504793 4.4684698e-08 2.5499021e-07 -2.4691522e-06 2.3482161e-06 -12.504793 0 Loop time of 2.37973 on 1 procs for 1062 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5047147282 -12.5047934069 -12.5047934069 Force two-norm initial, final = 0.0392153 1.84314e-08 Force max component initial, final = 0.0351913 8.08624e-09 Final line search alpha, max atom move = 0.5 4.04312e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2598 | 2.2598 | 2.2598 | 0.0 | 94.96 Neigh | 0.0039036 | 0.0039036 | 0.0039036 | 0.0 | 0.16 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 1.07 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.05 Other | | 0.08929 | | | 3.75 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 371632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371632 -12.504159 -12.504159 1.0766581 1.722859 -1.315861 2.8229765 -12.504159 0 371700 -12.504164 -12.504164 0.041808098 0.020154618 0.081857645 0.023412033 -12.504164 0 371800 -12.504164 -12.504164 -0.0053904441 -0.011983706 0.010353522 -0.014541148 -12.504164 0 371900 -12.504164 -12.504164 -0.01182819 -0.019001813 -0.0063520229 -0.010130734 -12.504164 0 372000 -12.504164 -12.504164 -0.0031689369 -0.00025089081 -0.007252563 -0.0020033571 -12.504164 0 372100 -12.504164 -12.504164 -0.00010630037 -0.00025498621 -6.9015154e-05 5.1002636e-06 -12.504164 0 372200 -12.504164 -12.504164 -6.363599e-07 -3.3411428e-07 1.5992235e-07 -1.7348878e-06 -12.504164 0 372300 -12.504164 -12.504164 -5.588673e-07 -9.8307323e-07 -8.4304883e-07 1.4952017e-07 -12.504164 0 372338 -12.504164 -12.504164 3.268032e-10 -5.1887645e-11 5.3464139e-10 4.9765586e-10 -12.504164 0 Loop time of 1.63421 on 1 procs for 706 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5041589807 -12.5041643209 -12.5041643209 Force two-norm initial, final = 0.0118201 1.36427e-10 Force max component initial, final = 0.00924417 3.19625e-11 Final line search alpha, max atom move = 0.5 1.59813e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5484 | 1.5484 | 1.5484 | 0.0 | 94.75 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.09 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 1.36 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.06112 | | | 3.74 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 372338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372338 -12.500128 -12.500128 6.1876631 1.5130426 -0.71069576 17.760642 -12.500128 0 372400 -12.500317 -12.500317 0.4839978 1.0343198 0.028048178 0.38962542 -12.500317 0 372500 -12.50032 -12.50032 -0.0038796 0.037210293 -0.051081968 0.0022328749 -12.50032 0 372600 -12.50032 -12.50032 -0.0029995801 -0.011052422 0.011904595 -0.0098509129 -12.50032 0 372700 -12.50032 -12.50032 -0.037473385 -0.014158611 -0.07930198 -0.018959564 -12.50032 0 372800 -12.50032 -12.50032 -0.0020125165 -0.0047269489 -0.00087897764 -0.00043162302 -12.50032 0 372900 -12.50032 -12.50032 0.00090932472 0.0015863071 -0.00065762463 0.0017992917 -12.50032 0 373000 -12.50032 -12.50032 0.0011010419 0.0021319828 0.00099491256 0.00017623031 -12.50032 0 373100 -12.50032 -12.50032 8.051554e-05 -0.00052108054 -0.00053576151 0.0012983887 -12.50032 0 373200 -12.50032 -12.50032 1.7437262e-05 6.9890649e-06 4.4526575e-06 4.0870064e-05 -12.50032 0 373265 -12.50032 -12.50032 -1.1158933e-06 -3.0445163e-06 -3.4461248e-06 3.1429613e-06 -12.50032 0 Loop time of 2.22799 on 1 procs for 927 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 = -12.5001283135 -12.5003202004 -12.5003202004 Force two-norm initial, final = 0.0596709 3.09769e-08 Force max component initial, final = 0.0581615 1.12876e-08 Final line search alpha, max atom move = 1 1.12876e-08 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0708 | 2.0708 | 2.0708 | 0.0 | 92.95 Neigh | 0.005985 | 0.005985 | 0.005985 | 0.0 | 0.27 Comm | 0.035745 | 0.035745 | 0.035745 | 0.0 | 1.60 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.05 Other | | 0.1142 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 373265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373265 -12.493513 -12.493513 10.041339 1.006575 -0.33338549 29.450826 -12.493513 0 373300 -12.493997 -12.493997 0.40319308 3.5269072 0.16727251 -2.4846005 -12.493997 0 373400 -12.494036 -12.494036 -0.045694534 -0.054432505 0.058298358 -0.14094945 -12.494036 0 373500 -12.494036 -12.494036 0.046988744 0.06339387 0.048974704 0.028597658 -12.494036 0 373600 -12.494036 -12.494036 0.025074777 0.04054961 -0.021802737 0.056477458 -12.494036 0 373700 -12.494036 -12.494036 0.0020613889 -0.0016935463 -0.0037251742 0.011602887 -12.494036 0 373800 -12.494036 -12.494036 0.00022099711 -0.00051629534 0.0014846023 -0.00030531566 -12.494036 0 373900 -12.494036 -12.494036 3.3045798e-05 6.9088148e-05 6.6000047e-06 2.3449243e-05 -12.494036 0 373971 -12.494036 -12.494036 5.712893e-10 -1.6692779e-08 -1.6362283e-09 2.0042875e-08 -12.494036 0 Loop time of 1.80948 on 1 procs for 706 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4935128497 -12.4940357723 -12.4940357723 Force two-norm initial, final = 0.0986758 1.38143e-09 Force max component initial, final = 0.0964638 3.0903e-10 Final line search alpha, max atom move = 0.5 1.54515e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6846 | 1.6846 | 1.6846 | 0.0 | 93.10 Neigh | 0.0093303 | 0.0093303 | 0.0093303 | 0.0 | 0.52 Comm | 0.05475 | 0.05475 | 0.05475 | 0.0 | 3.03 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.05975 | | | 3.30 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 373971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373971 -12.485686 -12.485686 12.137481 -0.98503219 0.44488197 36.952594 -12.485686 0 374000 -12.486396 -12.486396 0.72516524 0.82123972 0.92841613 0.42583986 -12.486396 0 374100 -12.486456 -12.486456 0.6145171 -0.047090278 1.6648931 0.22574849 -12.486456 0 374200 -12.486462 -12.486462 0.014836136 -0.053948361 0.15619608 -0.057739312 -12.486462 0 374300 -12.486462 -12.486462 0.017853762 0.01042892 0.034827926 0.00830444 -12.486462 0 374400 -12.486462 -12.486462 0.010064307 0.011225986 0.012903151 0.0060637829 -12.486462 0 374500 -12.486462 -12.486462 0.002779798 0.016335356 -0.015867698 0.0078717362 -12.486462 0 374600 -12.486462 -12.486462 0.0010268985 0.0022744262 0.00057735475 0.00022891437 -12.486462 0 374700 -12.486462 -12.486462 -0.007845311 -0.0011294739 -0.0075803025 -0.014826157 -12.486462 0 374800 -12.486462 -12.486462 -9.9627045e-05 -0.0001285111 -4.4203401e-05 -0.00012616664 -12.486462 0 374900 -12.486462 -12.486462 -2.7175412e-05 -4.3793846e-05 -1.7780754e-05 -1.9951638e-05 -12.486462 0 374910 -12.486462 -12.486462 -1.6554212e-05 -1.5772568e-05 -2.1506927e-05 -1.2383142e-05 -12.486462 0 Loop time of 2.96848 on 1 procs for 939 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 = -12.4856857297 -12.4864624154 -12.4864624154 Force two-norm initial, final = 0.123746 9.67921e-08 Force max component initial, final = 0.121079 7.04965e-08 Final line search alpha, max atom move = 1 7.04965e-08 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.791 | 2.791 | 2.791 | 0.0 | 94.02 Neigh | 0.044869 | 0.044869 | 0.044869 | 0.0 | 1.51 Comm | 0.023314 | 0.023314 | 0.023314 | 0.0 | 0.79 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.108 | | | 3.64 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 374910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374910 -12.477701 -12.477701 13.564657 -1.8533744 1.9413065 40.60604 -12.477701 0 375000 -12.478584 -12.478584 0.0028011357 -0.056051968 0.25027699 -0.18582161 -12.478584 0 375100 -12.47859 -12.47859 -0.050920685 -0.03757126 -0.19680914 0.081618345 -12.47859 0 375200 -12.47859 -12.47859 -0.02258276 0.11606751 -0.1159749 -0.067840895 -12.47859 0 375300 -12.478591 -12.478591 0.032130186 0.029750159 0.019362438 0.047277961 -12.478591 0 375400 -12.478591 -12.478591 0.0012070727 0.0018496255 0.00023541814 0.0015361746 -12.478591 0 375500 -12.478591 -12.478591 -6.1763277e-05 -0.00017370938 -8.2254385e-05 7.0673938e-05 -12.478591 0 375566 -12.478591 -12.478591 8.0928406e-06 4.6342645e-06 1.5821088e-05 3.8231695e-06 -12.478591 0 Loop time of 1.80954 on 1 procs for 656 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 = -12.4777010007 -12.4785905723 -12.4785905723 Force two-norm initial, final = 0.136093 7.89891e-08 Force max component initial, final = 0.133108 5.18837e-08 Final line search alpha, max atom move = 1 5.18837e-08 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 93.01 Neigh | 0.018967 | 0.018967 | 0.018967 | 0.0 | 1.05 Comm | 0.034218 | 0.034218 | 0.034218 | 0.0 | 1.89 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.04 Other | | 0.07238 | | | 4.00 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 375566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375566 -12.470299 -12.470299 13.016749 -1.2567999 1.5178286 38.789217 -12.470299 0 375600 -12.47106 -12.47106 -0.83076872 -1.8633465 -0.31566543 -0.31329424 -12.47106 0 375700 -12.471109 -12.471109 -0.14846955 0.20186374 -0.25537229 -0.39190009 -12.471109 0 375800 -12.471113 -12.471113 0.067129906 -0.065700756 -0.072465417 0.33955589 -12.471113 0 375900 -12.471115 -12.471115 0.015658364 -0.098947352 0.4105848 -0.26466236 -12.471115 0 376000 -12.471119 -12.471119 0.10108235 0.12365503 0.17029344 0.0092985919 -12.471119 0 376100 -12.471119 -12.471119 0.0082024265 0.00047870177 0.0050106761 0.019117902 -12.471119 0 376200 -12.471119 -12.471119 -0.0022892426 -0.014539344 -0.019057282 0.026728898 -12.471119 0 376300 -12.471119 -12.471119 0.000558226 0.0010353285 0.00037728928 0.00026206017 -12.471119 0 376400 -12.471119 -12.471119 0.00048074234 0.0012191132 -0.00015369854 0.00037681238 -12.471119 0 376500 -12.471119 -12.471119 7.7625568e-07 3.0533562e-06 -6.9646479e-07 -2.8124418e-08 -12.471119 0 376600 -12.471119 -12.471119 1.4023171e-07 6.4086642e-08 2.0239232e-07 1.5421616e-07 -12.471119 0 376623 -12.471119 -12.471119 8.2448427e-11 -5.0720373e-11 1.4214479e-10 1.5592086e-10 -12.471119 0 Loop time of 2.46738 on 1 procs for 1057 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4702987645 -12.4711192132 -12.4711192132 Force two-norm initial, final = 0.129979 4.89772e-11 Force max component initial, final = 0.127215 1.03905e-11 Final line search alpha, max atom move = 0.5 5.19523e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3377 | 2.3377 | 2.3377 | 0.0 | 94.75 Neigh | 0.010151 | 0.010151 | 0.010151 | 0.0 | 0.41 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 1.13 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.05 Other | | 0.0902 | | | 3.66 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 376623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376623 -12.463728 -12.463728 10.747489 -3.35941 0.59482165 35.007056 -12.463728 0 376700 -12.464388 -12.464388 -0.045394614 -0.3017245 -0.11490895 0.28044961 -12.464388 0 376800 -12.464396 -12.464396 0.24282151 0.13485305 0.54867309 0.044938387 -12.464396 0 376900 -12.464396 -12.464396 0.056137728 0.075495459 0.0062421988 0.086675526 -12.464396 0 377000 -12.464397 -12.464397 0.0017175668 -0.0061748351 0.0056060275 0.005721508 -12.464397 0 377100 -12.464397 -12.464397 0.00010407406 0.00031401549 0.00029352813 -0.00029532143 -12.464397 0 377200 -12.464397 -12.464397 8.2179715e-06 -0.0002828565 -0.00029192612 0.00059943653 -12.464397 0 377259 -12.464397 -12.464397 -0.00020594877 -6.1710168e-05 -0.0003590291 -0.00019710705 -12.464397 0 Loop time of 1.44254 on 1 procs for 636 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 = -12.463728216 -12.4643965652 -12.4643965652 Force two-norm initial, final = 0.117699 1.3606e-06 Force max component initial, final = 0.114868 1.17853e-06 Final line search alpha, max atom move = 1 1.17853e-06 Iterations, force evaluations = 636 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 93.52 Neigh | 0.018109 | 0.018109 | 0.018109 | 0.0 | 1.26 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 1.21 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.05704 | | | 3.95 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 377259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377259 -12.458129 -12.458129 10.150845 -2.2042025 1.1468023 31.509934 -12.458129 0 377300 -12.458621 -12.458621 -2.3762039 -3.8959416 -3.2674102 0.034740109 -12.458621 0 377400 -12.458656 -12.458656 -0.21223597 -0.4827737 -0.59321038 0.43927618 -12.458656 0 377500 -12.458658 -12.458658 -0.092414286 -0.079060166 -0.35572801 0.15754531 -12.458658 0 377600 -12.458659 -12.458659 -0.00059063133 -0.013828707 -0.0039530451 0.016009858 -12.458659 0 377700 -12.458659 -12.458659 -0.021662206 -0.018909248 -0.026023854 -0.020053515 -12.458659 0 377800 -12.458659 -12.458659 0.0083883596 0.0039069092 -0.0081905567 0.029448726 -12.458659 0 377900 -12.458659 -12.458659 0.0020968784 0.002498552 0.007787592 -0.0039955088 -12.458659 0 378000 -12.458659 -12.458659 -0.0015899105 -0.0021084774 -0.0010906181 -0.0015706361 -12.458659 0 378100 -12.458659 -12.458659 3.3197221e-05 5.2651211e-05 3.7251136e-05 9.6893152e-06 -12.458659 0 378181 -12.458659 -12.458659 -1.1990907e-06 1.1146889e-06 -2.4325259e-06 -2.279435e-06 -12.458659 0 Loop time of 2.20905 on 1 procs for 922 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 = -12.4581288794 -12.458658781 -12.458658781 Force two-norm initial, final = 0.105697 1.1596e-08 Force max component initial, final = 0.103438 7.98826e-09 Final line search alpha, max atom move = 1 7.98826e-09 Iterations, force evaluations = 922 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0787 | 2.0787 | 2.0787 | 0.0 | 94.10 Neigh | 0.015799 | 0.015799 | 0.015799 | 0.0 | 0.72 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 1.10 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.05 Other | | 0.08891 | | | 4.02 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 35 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 : 378181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378181 -12.453538 -12.453538 7.7178404 -2.4433929 0.33071253 25.266202 -12.453538 0 378200 -12.453842 -12.453842 -0.25662527 4.2368669 0.59128971 -5.5980324 -12.453842 0 378300 -12.453886 -12.453886 -0.25819926 -0.9450949 -0.27335322 0.44385034 -12.453886 0 378400 -12.453892 -12.453892 0.054993821 -0.15989734 0.24023623 0.084642573 -12.453892 0 378500 -12.453893 -12.453893 0.15599709 0.32849695 -0.069373471 0.20886779 -12.453893 0 378600 -12.453894 -12.453894 -0.0018821933 -0.022243918 0.0035736825 0.013023656 -12.453894 0 378700 -12.453894 -12.453894 -0.0062357386 -0.0084829401 -0.0062692236 -0.0039550522 -12.453894 0 378800 -12.453894 -12.453894 -0.0030192443 -0.00074872454 -0.0038589709 -0.0044500376 -12.453894 0 378891 -12.453894 -12.453894 -2.492043e-08 -1.9347649e-07 5.4950247e-09 1.1322017e-07 -12.453894 0 Loop time of 1.86264 on 1 procs for 710 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4535378264 -12.4538936812 -12.4538936812 Force two-norm initial, final = 0.0849792 8.02219e-08 Force max component initial, final = 0.0829766 2.04158e-08 Final line search alpha, max atom move = 0.5 1.02079e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7542 | 1.7542 | 1.7542 | 0.0 | 94.18 Neigh | 0.0072894 | 0.0072894 | 0.0072894 | 0.0 | 0.39 Comm | 0.030554 | 0.030554 | 0.030554 | 0.0 | 1.64 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.05 Other | | 0.06965 | | | 3.74 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 378891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378891 -12.449886 -12.449886 5.2861033 -2.6119879 -0.42092094 18.891219 -12.449886 0 378900 -12.45004 -12.45004 -5.2874601 4.4664282 -9.7939994 -10.534809 -12.45004 0 379000 -12.450102 -12.450102 -0.35998039 -0.26806043 -0.37660807 -0.43527267 -12.450102 0 379100 -12.450103 -12.450103 -0.0080928314 -0.02282338 0.0016055923 -0.0030607059 -12.450103 0 379200 -12.450103 -12.450103 -0.047696224 -0.047489972 -0.05063521 -0.04496349 -12.450103 0 379300 -12.450103 -12.450103 -0.00081116867 -0.00086912319 -7.262157e-05 -0.0014917612 -12.450103 0 379400 -12.450103 -12.450103 4.8790728e-05 3.7849313e-05 1.7609535e-05 9.0913336e-05 -12.450103 0 379500 -12.450103 -12.450103 -1.5421349e-05 -4.1031091e-06 -2.818775e-05 -1.3973187e-05 -12.450103 0 379597 -12.450103 -12.450103 1.2621274e-09 1.6240632e-08 -1.9968453e-08 7.5142032e-09 -12.450103 0 Loop time of 2.08054 on 1 procs for 706 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4498862409 -12.4501030641 -12.4501030641 Force two-norm initial, final = 0.0639589 1.13056e-09 Force max component initial, final = 0.0620617 2.96567e-10 Final line search alpha, max atom move = 0.5 1.48283e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9737 | 1.9737 | 1.9737 | 0.0 | 94.86 Neigh | 0.0094943 | 0.0094943 | 0.0094943 | 0.0 | 0.46 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 1.04 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.04 Other | | 0.07486 | | | 3.60 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 379597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379597 -12.447184 -12.447184 4.2358428 -2.0911855 0.25231699 14.546397 -12.447184 0 379600 -12.447192 -12.447192 3.1313572 1.4706533 0.92602055 6.9973977 -12.447192 0 379700 -12.447305 -12.447305 -0.11252074 -0.18751572 -0.21474745 0.064700954 -12.447305 0 379800 -12.447305 -12.447305 -0.099584552 0.057345738 -0.2617881 -0.094311297 -12.447305 0 379900 -12.447306 -12.447306 -0.039777976 0.016446563 -0.1029095 -0.032870987 -12.447306 0 380000 -12.447307 -12.447307 0.020472495 0.0099965185 -0.0086548664 0.060075833 -12.447307 0 380100 -12.447307 -12.447307 -0.0022101391 -0.0016921796 -0.0021939594 -0.0027442784 -12.447307 0 380185 -12.447307 -12.447307 -8.1804986e-06 -7.27496e-05 -7.9831797e-06 5.6191284e-05 -12.447307 0 Loop time of 1.25102 on 1 procs for 588 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 = -12.4471835612 -12.4473069526 -12.4473069526 Force two-norm initial, final = 0.0492341 7.77817e-07 Force max component initial, final = 0.0478002 2.3911e-07 Final line search alpha, max atom move = 0.5 1.19555e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 93.98 Neigh | 0.0092669 | 0.0092669 | 0.0092669 | 0.0 | 0.74 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 1.25 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.04963 | | | 3.97 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380185 -12.445393 -12.445393 3.2497629 -1.0512813 0.47202604 10.328544 -12.445393 0 380200 -12.44544 -12.44544 -0.74499889 0.72718898 -1.7730244 -1.1891613 -12.44544 0 380300 -12.445452 -12.445452 0.084866186 0.06592252 0.090783954 0.097892083 -12.445452 0 380400 -12.445452 -12.445452 0.0001378042 -0.0010714915 0.00080315219 0.00068175186 -12.445452 0 380500 -12.445452 -12.445452 0.0014792533 0.001624914 0.0012154322 0.0015974136 -12.445452 0 380600 -12.445452 -12.445452 0.0036501603 0.013161621 0.005122531 -0.0073336712 -12.445452 0 380700 -12.445452 -12.445452 -1.2046852e-06 -1.3317214e-05 -4.7088494e-06 1.4412007e-05 -12.445452 0 380800 -12.445452 -12.445452 -2.6137196e-06 -2.1726548e-06 9.3026548e-07 -6.5987696e-06 -12.445452 0 380894 -12.445452 -12.445452 -2.2350509e-10 -2.9916557e-09 -2.4788614e-09 4.8000018e-09 -12.445452 0 Loop time of 2.1794 on 1 procs for 709 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4453927494 -12.4454518931 -12.4454518931 Force two-norm initial, final = 0.0347557 7.9387e-11 Force max component initial, final = 0.0339464 1.79547e-11 Final line search alpha, max atom move = 0.5 8.97737e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0727 | 2.0727 | 2.0727 | 0.0 | 95.10 Neigh | 0.0046287 | 0.0046287 | 0.0046287 | 0.0 | 0.21 Comm | 0.034949 | 0.034949 | 0.034949 | 0.0 | 1.60 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0028579 | 0.0028579 | 0.0028579 | 0.0 | 0.13 Other | | 0.06411 | | | 2.94 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 380894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380894 -12.444498 -12.444498 1.631124 -0.5213667 0.22253677 5.1922019 -12.444498 0 380900 -12.444508 -12.444508 -0.22682886 0.51813291 0.93167553 -2.130295 -12.444508 0 381000 -12.444512 -12.444512 0.16982231 0.0056880019 0.35954615 0.14423277 -12.444512 0 381100 -12.444513 -12.444513 0.077881131 0.0043755807 0.11130281 0.117965 -12.444513 0 381200 -12.444513 -12.444513 0.020290535 0.027256843 -0.074976927 0.10859169 -12.444513 0 381300 -12.444513 -12.444513 0.00074055361 0.0076871799 -0.013156128 0.0076906092 -12.444513 0 381400 -12.444513 -12.444513 0.00029419785 0.0012423455 -0.0023720328 0.0020122809 -12.444513 0 381500 -12.444513 -12.444513 -0.00045401831 -0.0021094369 -0.00012072936 0.00086811132 -12.444513 0 381554 -12.444513 -12.444513 0.0011321999 0.0023349476 0.00030460715 0.00075704487 -12.444513 0 Loop time of 1.53295 on 1 procs for 660 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4444978083 -12.4445130156 -12.4445130156 Force two-norm initial, final = 0.0174683 8.26999e-06 Force max component initial, final = 0.0170674 7.67587e-06 Final line search alpha, max atom move = 1 7.67587e-06 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.452 | 1.452 | 1.452 | 0.0 | 94.72 Neigh | 0.0030177 | 0.0030177 | 0.0030177 | 0.0 | 0.20 Comm | 0.021289 | 0.021289 | 0.021289 | 0.0 | 1.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.05572 | | | 3.63 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 381554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381554 -12.444479 -12.444479 0.064323421 0.011222716 -0.017536261 0.19928381 -12.444479 0 381600 -12.444479 -12.444479 0.024930605 0.025627316 0.015878457 0.033286044 -12.444479 0 381700 -12.444479 -12.444479 -5.9353805e-05 3.6972193e-05 0.00019215833 -0.00040719194 -12.444479 0 381800 -12.444479 -12.444479 -0.0015511075 -0.0018598662 -0.0024325082 -0.00036094808 -12.444479 0 381897 -12.444479 -12.444479 3.9099765e-05 6.5554858e-05 4.1437599e-05 1.0306837e-05 -12.444479 0 Loop time of 0.780396 on 1 procs for 343 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 = -12.4444786718 -12.4444786956 -12.4444786956 Force two-norm initial, final = 0.000670778 2.57977e-07 Force max component initial, final = 0.000655119 2.15503e-07 Final line search alpha, max atom move = 1 2.15503e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74108 | 0.74108 | 0.74108 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090566 | 0.0090566 | 0.0090566 | 0.0 | 1.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.02974 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 381897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381897 -12.445336 -12.445336 -1.4631687 0.5217456 -0.25077794 -4.6604738 -12.445336 0 381900 -12.445337 -12.445337 0.8017625 -0.74486784 0.32858274 2.8215726 -12.445337 0 382000 -12.445348 -12.445348 0.034509126 -0.26867035 0.26038277 0.11181496 -12.445348 0 382100 -12.445348 -12.445348 -0.0013450036 -0.015355181 0.044958612 -0.033638441 -12.445348 0 382200 -12.445348 -12.445348 0.012251495 0.022445862 0.01376172 0.00054690248 -12.445348 0 382300 -12.445348 -12.445348 0.0018500504 -0.00099738771 0.00087826383 0.005669275 -12.445348 0 382400 -12.445348 -12.445348 0.00022896875 0.0013105668 0.00076329602 -0.0013869566 -12.445348 0 382500 -12.445348 -12.445348 -0.0013353606 -0.0019899935 -0.0016882707 -0.0003278177 -12.445348 0 382596 -12.445348 -12.445348 3.8695723e-05 1.8280227e-05 2.7895238e-05 6.9911705e-05 -12.445348 0 Loop time of 1.54864 on 1 procs for 699 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 = -12.4453356289 -12.4453482857 -12.4453482857 Force two-norm initial, final = 0.0157043 2.80277e-07 Force max component initial, final = 0.0153207 2.29826e-07 Final line search alpha, max atom move = 1 2.29826e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4713 | 1.4713 | 1.4713 | 0.0 | 95.01 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 1.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.05 Other | | 0.05793 | | | 3.74 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 382596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382596 -12.44708 -12.44708 -2.9571523 1.000923 -0.47810877 -9.394271 -12.44708 0 382600 -12.447105 -12.447105 -3.1965402 -3.0337352 5.5410145 -12.0969 -12.447105 0 382700 -12.44713 -12.44713 0.16457813 0.41784294 0.40287945 -0.326988 -12.44713 0 382800 -12.447132 -12.447132 0.21079809 0.3087352 0.26298865 0.060670433 -12.447132 0 382900 -12.447132 -12.447132 0.0546552 0.050622788 0.043120597 0.070222215 -12.447132 0 383000 -12.447132 -12.447132 0.0024587005 -0.075119068 0.027419282 0.055075887 -12.447132 0 383100 -12.447132 -12.447132 0.00055532684 0.0014107345 0.00061086172 -0.00035561569 -12.447132 0 383200 -12.447132 -12.447132 -7.0506908e-05 -3.0952011e-05 -0.00013937039 -4.1198325e-05 -12.447132 0 383300 -12.447132 -12.447132 -2.3802285e-07 -8.8972327e-06 3.7185037e-06 4.4646604e-06 -12.447132 0 383304 -12.447132 -12.447132 -6.910975e-07 -7.7700199e-06 2.4701468e-06 3.2265805e-06 -12.447132 0 Loop time of 1.56944 on 1 procs for 708 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 = -12.4470797132 -12.4471321918 -12.4471321918 Force two-norm initial, final = 0.0316339 2.88853e-08 Force max component initial, final = 0.0308805 2.55375e-08 Final line search alpha, max atom move = 1 2.55375e-08 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4709 | 1.4709 | 1.4709 | 0.0 | 93.72 Neigh | 0.0041122 | 0.0041122 | 0.0041122 | 0.0 | 0.26 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 1.21 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.06 Other | | 0.07425 | | | 4.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 383304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383304 -12.449731 -12.449731 -4.4246438 1.4303562 -0.70063802 -14.00365 -12.449731 0 383400 -12.449849 -12.449849 0.074273735 0.019769528 0.2770973 -0.074045625 -12.449849 0 383500 -12.44985 -12.44985 0.0034609436 -0.023579609 -0.026630424 0.060592864 -12.44985 0 383600 -12.44985 -12.44985 -0.0014926068 0.010465105 -0.017445484 0.0025025589 -12.44985 0 383700 -12.44985 -12.44985 -0.00029418182 0.015956771 -0.0058585526 -0.010980764 -12.44985 0 383800 -12.44985 -12.44985 -0.0003269449 -0.0042570559 0.0018449074 0.0014313139 -12.44985 0 383900 -12.44985 -12.44985 7.6522421e-05 0.00039716486 1.1518155e-05 -0.00017911576 -12.44985 0 384000 -12.44985 -12.44985 -0.00019939096 -0.00030491863 -0.00031444818 2.1193939e-05 -12.44985 0 384013 -12.44985 -12.44985 2.3853221e-08 -1.319257e-06 -1.0795241e-06 2.4703408e-06 -12.44985 0 Loop time of 1.92126 on 1 procs for 709 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4497308137 -12.4498498331 -12.4498498331 Force two-norm initial, final = 0.0471322 4.81416e-08 Force max component initial, final = 0.0460259 9.71857e-09 Final line search alpha, max atom move = 0.5 4.85928e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 93.32 Neigh | 0.0061545 | 0.0061545 | 0.0061545 | 0.0 | 0.32 Comm | 0.045859 | 0.045859 | 0.045859 | 0.0 | 2.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.07532 | | | 3.92 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 384013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384013 -12.453313 -12.453313 -5.8644556 1.7919862 -0.91719848 -18.468155 -12.453313 0 384100 -12.45352 -12.45352 0.4077192 0.65877394 0.30393554 0.2604481 -12.45352 0 384200 -12.453523 -12.453523 0.01578365 0.29223048 -0.1150806 -0.12979893 -12.453523 0 384300 -12.453524 -12.453524 -0.20429393 -0.15721037 -0.36400421 -0.091667211 -12.453524 0 384400 -12.453525 -12.453525 0.00046239055 0.02730283 -0.016983311 -0.008932347 -12.453525 0 384500 -12.453525 -12.453525 -0.032066261 -0.038581838 -0.045905376 -0.01171157 -12.453525 0 384600 -12.453525 -12.453525 -0.0001080708 -0.0012020346 0.0046809864 -0.0038031642 -12.453525 0 384700 -12.453525 -12.453525 0.0029481048 0.003433327 0.0015360187 0.0038749687 -12.453525 0 384800 -12.453525 -12.453525 0.0003177166 0.00028212143 0.00022316647 0.0004478619 -12.453525 0 384900 -12.453525 -12.453525 4.3696891e-09 5.1972532e-09 1.3897223e-07 -1.3106041e-07 -12.453525 0 385000 -12.453525 -12.453525 -3.7453204e-10 -6.6158869e-10 -5.3734791e-10 7.5340482e-11 -12.453525 0 385031 -12.453525 -12.453525 1.9501477e-09 2.3468032e-09 1.2488794e-09 2.2547605e-09 -12.453525 0 Loop time of 2.76518 on 1 procs for 1018 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 = -12.4533132352 -12.453524659 -12.453524659 Force two-norm initial, final = 0.0621259 1.18321e-11 Force max component initial, final = 0.060687 7.70936e-12 Final line search alpha, max atom move = 1 7.70936e-12 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.562 | 2.562 | 2.562 | 0.0 | 92.65 Neigh | 0.036871 | 0.036871 | 0.036871 | 0.0 | 1.33 Comm | 0.048994 | 0.048994 | 0.048994 | 0.0 | 1.77 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.04 Other | | 0.1159 | | | 4.19 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 27 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 : 385031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385031 -12.457885 -12.457885 -6.6086264 2.9088338 -0.96662492 -21.768088 -12.457885 0 385100 -12.458189 -12.458189 -0.13117318 0.47364927 -0.94546702 0.078298213 -12.458189 0 385200 -12.458197 -12.458197 0.087768436 -0.032471837 0.27108262 0.024694529 -12.458197 0 385300 -12.458198 -12.458198 0.030361287 0.042931117 0.03388944 0.014263304 -12.458198 0 385400 -12.458198 -12.458198 0.21511717 0.35435285 0.17897901 0.11201966 -12.458198 0 385500 -12.458198 -12.458198 0.0074023362 0.040421284 -0.020988736 0.00277446 -12.458198 0 385600 -12.458198 -12.458198 0.0022271856 -0.0013858644 0.0082894757 -0.00022205437 -12.458198 0 385700 -12.458198 -12.458198 0.0047911128 0.0059928894 0.0024210998 0.0059593491 -12.458198 0 385800 -12.458198 -12.458198 -0.00011155824 -8.3415711e-05 -0.00086046062 0.00060920161 -12.458198 0 385900 -12.458198 -12.458198 2.2728688e-05 4.4327003e-06 3.8401821e-05 2.5351543e-05 -12.458198 0 385963 -12.458198 -12.458198 -1.6938802e-06 -1.7839794e-06 -1.8309969e-06 -1.4666645e-06 -12.458198 0 Loop time of 2.55659 on 1 procs for 932 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 = -12.4578852446 -12.4581983125 -12.4581983125 Force two-norm initial, final = 0.0735859 9.70057e-09 Force max component initial, final = 0.0715113 6.01344e-09 Final line search alpha, max atom move = 1 6.01344e-09 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.418 | 2.418 | 2.418 | 0.0 | 94.58 Neigh | 0.0097361 | 0.0097361 | 0.0097361 | 0.0 | 0.38 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 1.01 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.05 Other | | 0.1016 | | | 3.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 385963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385963 -12.463399 -12.463399 -8.5970736 2.1847753 -1.314552 -26.661444 -12.463399 0 386000 -12.463837 -12.463837 -1.2483186 0.22978147 -2.9719774 -1.0027599 -12.463837 0 386100 -12.463859 -12.463859 0.018738665 0.2092139 -0.059286474 -0.093711432 -12.463859 0 386200 -12.463859 -12.463859 0.0066244862 0.087119603 -0.0014270379 -0.065819107 -12.463859 0 386300 -12.463859 -12.463859 0.019688959 0.0900657 -0.017108592 -0.01389023 -12.463859 0 386400 -12.46386 -12.46386 0.0035632077 0.0010029905 0.0055100092 0.0041766236 -12.46386 0 386500 -12.46386 -12.46386 0.000482902 -0.0012376537 0.0030934502 -0.00040709046 -12.46386 0 386600 -12.46386 -12.46386 -0.0033576889 -0.0040186831 -0.001680607 -0.0043737766 -12.46386 0 386700 -12.46386 -12.46386 -0.00029622614 -0.0003377819 0.00013832931 -0.00068922582 -12.46386 0 386753 -12.46386 -12.46386 -0.00029578819 -0.00016244287 -0.00018001138 -0.00054491031 -12.46386 0 Loop time of 1.86551 on 1 procs for 790 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 = -12.4633989413 -12.4638595241 -12.4638595241 Force two-norm initial, final = 0.0895614 2.00625e-06 Force max component initial, final = 0.0875594 1.78958e-06 Final line search alpha, max atom move = 1 1.78958e-06 Iterations, force evaluations = 790 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7648 | 1.7648 | 1.7648 | 0.0 | 94.60 Neigh | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.60 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 1.15 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.06704 | | | 3.59 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386753 -12.469855 -12.469855 -9.4469367 2.8020269 -1.2319347 -29.910902 -12.469855 0 386800 -12.470428 -12.470428 -2.0924436 0.34721622 -6.4297927 -0.19475415 -12.470428 0 386900 -12.47046 -12.47046 -0.049156161 0.42520239 -0.52924655 -0.043424321 -12.47046 0 387000 -12.47046 -12.47046 -0.0029786957 -0.034169216 -9.9555901e-05 0.025332684 -12.47046 0 387100 -12.470461 -12.470461 -0.0080510828 -0.031337845 0.012800124 -0.0056155273 -12.470461 0 387200 -12.470461 -12.470461 0.0002908005 -0.00019604595 0.00088028051 0.00018816695 -12.470461 0 387300 -12.470461 -12.470461 -0.00021457468 -0.00014650363 -0.00029588685 -0.00020133355 -12.470461 0 387400 -12.470461 -12.470461 6.8894692e-05 8.0084057e-05 8.5640814e-05 4.0959205e-05 -12.470461 0 387419 -12.470461 -12.470461 1.5587842e-06 -6.1232756e-06 7.2402327e-06 3.5593955e-06 -12.470461 0 Loop time of 1.57136 on 1 procs for 666 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 = -12.4698545068 -12.47046055 -12.47046055 Force two-norm initial, final = 0.10054 4.13439e-08 Force max component initial, final = 0.0981924 2.37587e-08 Final line search alpha, max atom move = 1 2.37587e-08 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 94.06 Neigh | 0.020263 | 0.020263 | 0.020263 | 0.0 | 1.29 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 1.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.05412 | | | 3.44 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 387419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387419 -12.477178 -12.477178 -11.096356 1.5786527 -2.0949026 -32.772817 -12.477178 0 387500 -12.477882 -12.477882 0.46755081 -0.80002099 0.93422479 1.2684486 -12.477882 0 387600 -12.477902 -12.477902 0.024984676 0.20053567 0.03836403 -0.16394568 -12.477902 0 387700 -12.477903 -12.477903 0.0014761767 -0.016156085 0.080599976 -0.060015361 -12.477903 0 387800 -12.477903 -12.477903 0.013974399 0.021508413 0.012646474 0.0077683086 -12.477903 0 387900 -12.477903 -12.477903 0.00054257098 0.00024309003 0.0007661714 0.00061845152 -12.477903 0 388000 -12.477903 -12.477903 1.1360187e-06 7.6168447e-07 9.5354191e-07 1.6928297e-06 -12.477903 0 388100 -12.477903 -12.477903 3.6894256e-09 -1.1861661e-08 -2.5618641e-08 4.8548578e-08 -12.477903 0 388131 -12.477903 -12.477903 -4.9399499e-10 -1.6067487e-10 -2.3895679e-10 -1.0823533e-09 -12.477903 0 Loop time of 1.50016 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4771783398 -12.4779028312 -12.4779028312 Force two-norm initial, final = 0.109939 1.08238e-10 Force max component initial, final = 0.107539 2.56745e-11 Final line search alpha, max atom move = 0.5 1.28373e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 93.28 Neigh | 0.019591 | 0.019591 | 0.019591 | 0.0 | 1.31 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 1.33 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.0602 | | | 4.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 388131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388131 -12.485009 -12.485009 -10.865857 1.6143051 -1.4796605 -32.732217 -12.485009 0 388200 -12.485754 -12.485754 0.0039387486 -0.49722286 1.2256181 -0.71657899 -12.485754 0 388300 -12.48577 -12.48577 -0.22954982 -0.16690865 -0.50849291 -0.013247889 -12.48577 0 388400 -12.485773 -12.485773 -0.16343793 -0.33647552 -0.027953083 -0.12588517 -12.485773 0 388500 -12.485779 -12.485779 0.18135464 0.012340008 0.54435497 -0.012631067 -12.485779 0 388600 -12.485783 -12.485783 -0.0051825613 -0.014871504 -0.0033064514 0.0026302713 -12.485783 0 388700 -12.485783 -12.485783 -0.0028127366 -0.0015623109 -0.0011143587 -0.00576154 -12.485783 0 388800 -12.485783 -12.485783 -6.5910973e-05 -0.00041472464 -0.00012876427 0.00034575599 -12.485783 0 388837 -12.485783 -12.485783 6.0563745e-07 1.4857968e-06 -1.072632e-06 1.4037475e-06 -12.485783 0 Loop time of 1.76557 on 1 procs for 706 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4850088609 -12.4857828775 -12.4857828775 Force two-norm initial, final = 0.109796 2.11706e-07 Force max component initial, final = 0.107354 4.6706e-08 Final line search alpha, max atom move = 0.5 2.3353e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6399 | 1.6399 | 1.6399 | 0.0 | 92.88 Neigh | 0.032531 | 0.032531 | 0.032531 | 0.0 | 1.84 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 1.10 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.07272 | | | 4.12 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 388837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388837 -12.492777 -12.492777 -10.844695 0.84304197 -1.3160317 -32.061096 -12.492777 0 388900 -12.493463 -12.493463 -0.17184897 0.9431578 -1.3205386 -0.13816609 -12.493463 0 389000 -12.493488 -12.493488 -0.016910143 0.036502025 0.0062886553 -0.093521111 -12.493488 0 389100 -12.493489 -12.493489 -0.011304305 0.015984889 0.040878604 -0.090776408 -12.493489 0 389200 -12.493489 -12.493489 -0.0034445506 -0.0071879652 0.003990264 -0.0071359507 -12.493489 0 389300 -12.493489 -12.493489 -0.0039489317 -0.0039325849 -0.0060363691 -0.0018778411 -12.493489 0 389400 -12.493489 -12.493489 -0.01396138 -0.018914323 -0.017962293 -0.005007523 -12.493489 0 389500 -12.493489 -12.493489 -0.0011782836 0.0013535317 -0.0028040463 -0.0020843361 -12.493489 0 389600 -12.493489 -12.493489 0.0011452094 0.0018242513 0.00048098166 0.0011303954 -12.493489 0 389700 -12.493489 -12.493489 9.3094558e-05 -0.00038748456 0.00054643092 0.00012033732 -12.493489 0 389710 -12.493489 -12.493489 -0.00035774792 0.00048004093 -0.00078826286 -0.00076502184 -12.493489 0 Loop time of 1.81513 on 1 procs for 873 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 = -12.4927766817 -12.4934893431 -12.4934893431 Force two-norm initial, final = 0.107345 3.96107e-06 Force max component initial, final = 0.105101 2.58305e-06 Final line search alpha, max atom move = 1 2.58305e-06 Iterations, force evaluations = 873 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7013 | 1.7013 | 1.7013 | 0.0 | 93.73 Neigh | 0.020726 | 0.020726 | 0.020726 | 0.0 | 1.14 Comm | 0.023026 | 0.023026 | 0.023026 | 0.0 | 1.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.06903 | | | 3.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 389710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389710 -12.499542 -12.499542 -9.5838748 -1.0990784 -0.60515616 -27.04739 -12.499542 0 389800 -12.500037 -12.500037 -0.18502763 -0.28828298 -0.22266418 -0.044135714 -12.500037 0 389900 -12.500048 -12.500048 -0.047423354 -0.012471763 -0.11797226 -0.011826036 -12.500048 0 390000 -12.500048 -12.500048 0.027673355 0.034367014 0.038991884 0.0096611652 -12.500048 0 390100 -12.500048 -12.500048 0.00027065051 -0.0021312074 0.00013326027 0.0028098987 -12.500048 0 390200 -12.500048 -12.500048 1.1387316e-05 3.6513102e-06 -3.3562393e-06 3.3866876e-05 -12.500048 0 390300 -12.500048 -12.500048 6.8284679e-07 8.8548258e-07 2.1292656e-08 1.1417651e-06 -12.500048 0 390400 -12.500048 -12.500048 3.6127618e-08 4.01889e-08 1.294025e-08 5.5253703e-08 -12.500048 0 390421 -12.500048 -12.500048 -3.5723976e-09 -4.2719872e-09 -2.5378066e-09 -3.9073989e-09 -12.500048 0 Loop time of 1.58426 on 1 procs for 711 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4995420793 -12.5000476265 -12.5000476265 Force two-norm initial, final = 0.0905515 2.37947e-11 Force max component initial, final = 0.0886263 1.39916e-11 Final line search alpha, max atom move = 0.5 6.99578e-12 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 92.55 Neigh | 0.018963 | 0.018963 | 0.018963 | 0.0 | 1.20 Comm | 0.040917 | 0.040917 | 0.040917 | 0.0 | 2.58 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.05 Other | | 0.05721 | | | 3.61 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 390421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390421 -12.504056 -12.504056 -6.077534 -1.4010028 0.56041961 -17.392019 -12.504056 0 390500 -12.504256 -12.504256 0.29427741 0.13437597 0.18548683 0.56296943 -12.504256 0 390600 -12.504258 -12.504258 -0.091849847 -0.29903661 -0.069855736 0.093342808 -12.504258 0 390700 -12.504259 -12.504259 -0.060052549 0.06086279 -0.29213186 0.051111421 -12.504259 0 390800 -12.504261 -12.504261 0.1065049 0.13965327 0.092046968 0.08781445 -12.504261 0 390900 -12.504261 -12.504261 0.00076970749 -0.00057271818 0.0063380285 -0.0034561879 -12.504261 0 391000 -12.504261 -12.504261 -0.0009533187 0.0016349075 -0.0025984471 -0.0018964165 -12.504261 0 391031 -12.504261 -12.504261 -0.00012015903 -3.2163542e-05 -0.00046332259 0.00013500902 -12.504261 0 Loop time of 1.54473 on 1 procs for 610 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5040558908 -12.5042607991 -12.5042607991 Force two-norm initial, final = 0.0583799 1.59375e-06 Force max component initial, final = 0.0569674 1.51726e-06 Final line search alpha, max atom move = 1 1.51726e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 95.11 Neigh | 0.0079947 | 0.0079947 | 0.0079947 | 0.0 | 0.52 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 1.03 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.05072 | | | 3.28 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 17 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 : 391031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391031 -12.505283 -12.505283 -1.5533567 -1.73854 1.1863151 -4.1078454 -12.505283 0 391100 -12.505293 -12.505293 0.038554927 -0.024645706 0.040332035 0.099978452 -12.505293 0 391200 -12.505294 -12.505294 -0.0016160621 0.0032078236 -0.013098136 0.0050421266 -12.505294 0 391300 -12.505294 -12.505294 -0.00036905314 0.017960982 -0.004864759 -0.014203383 -12.505294 0 391400 -12.505294 -12.505294 0.00084686312 0.00065245459 -0.00084606258 0.0027341973 -12.505294 0 391500 -12.505294 -12.505294 0.00106868 0.00099653102 3.0461357e-05 0.0021790477 -12.505294 0 391600 -12.505294 -12.505294 0.00058140683 0.00061164501 0.00030780979 0.00082476569 -12.505294 0 391700 -12.505294 -12.505294 0.0001806003 0.00021431988 0.00015162256 0.00017585847 -12.505294 0 391737 -12.505294 -12.505294 -2.7082255e-08 -5.4874361e-07 4.7478407e-07 -7.2872243e-09 -12.505294 0 Loop time of 1.84198 on 1 procs for 706 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5052827107 -12.5052937253 -12.5052937253 Force two-norm initial, final = 0.0153695 7.90768e-08 Force max component initial, final = 0.0134522 1.32938e-08 Final line search alpha, max atom move = 0.5 6.64689e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7355 | 1.7355 | 1.7355 | 0.0 | 94.22 Neigh | 0.0068777 | 0.0068777 | 0.0068777 | 0.0 | 0.37 Comm | 0.017012 | 0.017012 | 0.017012 | 0.0 | 0.92 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.05 Other | | 0.08155 | | | 4.43 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 391737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391737 -12.503027 -12.503027 3.3920873 -3.4129958 3.3392139 10.250044 -12.503027 0 391800 -12.503092 -12.503092 0.2310678 0.46113064 -0.10652619 0.33859894 -12.503092 0 391900 -12.503093 -12.503093 0.02085354 0.014851218 -0.058210903 0.10592031 -12.503093 0 392000 -12.503093 -12.503093 -0.013479095 -0.028184687 0.011095799 -0.023348396 -12.503093 0 392100 -12.503093 -12.503093 0.0025785783 -0.0054583334 0.00098799367 0.012206075 -12.503093 0 392200 -12.503093 -12.503093 6.9399331e-05 0.00010119054 7.1174001e-05 3.5833449e-05 -12.503093 0 392300 -12.503093 -12.503093 -2.5799814e-07 -2.3724723e-07 -1.7054183e-07 -3.6620535e-07 -12.503093 0 Loop time of 1.56566 on 1 procs for 563 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 = -12.5030265685 -12.5030934817 -12.5030934817 Force two-norm initial, final = 0.0376885 2.14066e-09 Force max component initial, final = 0.0335646 1.19912e-09 Final line search alpha, max atom move = 1 1.19912e-09 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 95.01 Neigh | 0.0043082 | 0.0043082 | 0.0043082 | 0.0 | 0.28 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 0.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.05877 | | | 3.75 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 392300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392300 -12.498109 -12.498109 7.4868872 -3.9970826 4.3379305 22.119814 -12.498109 0 392400 -12.498399 -12.498399 0.088478598 -0.14732855 0.42007324 -0.0073089056 -12.498399 0 392500 -12.4984 -12.4984 0.098374826 0.2079934 0.040764007 0.046367069 -12.4984 0 392600 -12.498401 -12.498401 0.029404349 -0.042112389 0.090739878 0.039585559 -12.498401 0 392700 -12.498401 -12.498401 -0.070114345 -0.035730873 -0.038975418 -0.13563674 -12.498401 0 392800 -12.498401 -12.498401 -0.0036306374 -0.009114456 -0.0033116296 0.0015341732 -12.498401 0 392900 -12.498401 -12.498401 -6.7399642e-06 2.0438378e-05 -2.2176954e-05 -1.8481317e-05 -12.498401 0 393000 -12.498401 -12.498401 -6.6082163e-07 -1.044751e-06 2.3971864e-07 -1.1774325e-06 -12.498401 0 393011 -12.498401 -12.498401 -5.1356461e-11 -1.3696119e-06 3.7036582e-07 9.9909197e-07 -12.498401 0 Loop time of 1.91382 on 1 procs for 711 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4981094006 -12.4984014057 -12.4984014057 Force two-norm initial, final = 0.076475 7.02321e-09 Force max component initial, final = 0.0724415 4.48726e-09 Final line search alpha, max atom move = 0.5 2.24363e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7926 | 1.7926 | 1.7926 | 0.0 | 93.66 Neigh | 0.0080609 | 0.0080609 | 0.0080609 | 0.0 | 0.42 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 1.03 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.04 Other | | 0.09244 | | | 4.83 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 393011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393011 -12.491833 -12.491833 9.9379491 -4.2575486 4.7492771 29.322119 -12.491833 0 393100 -12.492317 -12.492317 0.13599289 0.42777811 -0.066133632 0.046334201 -12.492317 0 393200 -12.492324 -12.492324 -0.10879111 -0.23285349 -0.21006743 0.11654758 -12.492324 0 393300 -12.492324 -12.492324 0.024364912 -0.074153368 -0.055317974 0.20256608 -12.492324 0 393400 -12.492325 -12.492325 -0.0044475223 -0.0058243567 -0.028599077 0.021080867 -12.492325 0 393500 -12.492325 -12.492325 0.00090445719 0.00481683 0.002259234 -0.0043626924 -12.492325 0 393600 -12.492325 -12.492325 -0.0091591752 -0.010216732 -0.017302863 4.2069742e-05 -12.492325 0 393700 -12.492325 -12.492325 0.0036066414 0.0039196862 0.004328263 0.002571975 -12.492325 0 393800 -12.492325 -12.492325 0.00018886773 -0.00019391477 3.6184272e-05 0.00072433368 -12.492325 0 393837 -12.492325 -12.492325 -8.6825873e-06 -9.5132299e-05 -3.9845621e-05 0.00010893016 -12.492325 0 Loop time of 2.02001 on 1 procs for 826 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 = -12.4918329103 -12.4923246262 -12.4923246262 Force two-norm initial, final = 0.100279 7.34844e-07 Force max component initial, final = 0.096053 3.56808e-07 Final line search alpha, max atom move = 1 3.56808e-07 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9057 | 1.9057 | 1.9057 | 0.0 | 94.34 Neigh | 0.011951 | 0.011951 | 0.011951 | 0.0 | 0.59 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 1.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.05 Other | | 0.07725 | | | 3.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 393837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393837 -12.487698 -12.487698 7.4683111 2.4777979 -0.83379384 20.760929 -12.487698 0 393900 -12.487928 -12.487928 -1.9154551 -0.95421271 -1.5380527 -3.2541 -12.487928 0 394000 -12.487945 -12.487945 0.074836839 -0.059780304 0.21175391 0.072536913 -12.487945 0 394100 -12.487946 -12.487946 -0.037764148 0.17097628 -0.29593514 0.011666421 -12.487946 0 394200 -12.487946 -12.487946 -0.022863403 0.068791138 0.037914455 -0.1752958 -12.487946 0 394300 -12.487946 -12.487946 0.01000705 0.0053809395 0.0076896178 0.016950593 -12.487946 0 394400 -12.487946 -12.487946 -0.00047975011 -0.00067880235 -0.00058798027 -0.0001724677 -12.487946 0 394500 -12.487946 -12.487946 -3.7329981e-06 6.8992722e-06 6.4157221e-06 -2.4513989e-05 -12.487946 0 394553 -12.487946 -12.487946 9.0189663e-07 1.4132824e-06 2.9736059e-07 9.9504695e-07 -12.487946 0 Loop time of 1.77899 on 1 procs for 716 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4876980245 -12.4879462688 -12.4879462688 Force two-norm initial, final = 0.0699581 3.69656e-08 Force max component initial, final = 0.0680313 8.78005e-09 Final line search alpha, max atom move = 0.5 4.39003e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.67 | 1.67 | 1.67 | 0.0 | 93.87 Neigh | 0.0093303 | 0.0093303 | 0.0093303 | 0.0 | 0.52 Comm | 0.020339 | 0.020339 | 0.020339 | 0.0 | 1.14 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.07829 | | | 4.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 394553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394553 -12.480623 -12.480623 11.288668 -3.7820206 3.9252057 33.72282 -12.480623 0 394600 -12.481209 -12.481209 -0.35171433 0.25726224 -0.28019432 -1.0322109 -12.481209 0 394700 -12.481246 -12.481246 -0.048435609 0.066301141 -0.041843385 -0.16976458 -12.481246 0 394800 -12.481246 -12.481246 0.015781102 -0.0096399494 0.050184763 0.0067984919 -12.481246 0 394900 -12.481247 -12.481247 0.0025972756 -0.0081728365 0.00017443796 0.015790225 -12.481247 0 395000 -12.481247 -12.481247 -0.0023379794 -0.00036027356 -0.00023149547 -0.0064221693 -12.481247 0 395067 -12.481247 -12.481247 -0.00018349819 0.00052076304 0.0005360115 -0.0016072691 -12.481247 0 Loop time of 1.38521 on 1 procs for 514 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 = -12.4806231731 -12.4812465487 -12.4812465487 Force two-norm initial, final = 0.11419 6.15367e-06 Force max component initial, final = 0.110535 5.26796e-06 Final line search alpha, max atom move = 1 5.26796e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 93.49 Neigh | 0.01438 | 0.01438 | 0.01438 | 0.0 | 1.04 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 1.13 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.05937 | | | 4.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 395067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395067 -12.474432 -12.474432 10.945444 -3.5376172 4.3664873 32.007461 -12.474432 0 395100 -12.474956 -12.474956 -0.74364736 -1.1866148 -0.28855736 -0.75576987 -12.474956 0 395200 -12.474985 -12.474985 -0.18332207 -0.32561215 -0.082485652 -0.14186841 -12.474985 0 395300 -12.474988 -12.474988 0.3184291 0.3634107 0.44723511 0.14464148 -12.474988 0 395400 -12.474989 -12.474989 -0.0045193327 0.043255027 -0.082412092 0.025599066 -12.474989 0 395500 -12.474989 -12.474989 0.0036302422 0.0011411284 0.0086537305 0.0010958679 -12.474989 0 395600 -12.474989 -12.474989 0.001752079 -0.0013098471 0.002322363 0.0042437213 -12.474989 0 395628 -12.474989 -12.474989 0.0013098164 0.0023772799 0.0003422315 0.0012099378 -12.474989 0 Loop time of 1.46922 on 1 procs for 561 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 = -12.4744322788 -12.4749885556 -12.4749885556 Force two-norm initial, final = 0.108614 8.93556e-06 Force max component initial, final = 0.104954 7.79909e-06 Final line search alpha, max atom move = 1 7.79909e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 93.62 Neigh | 0.012637 | 0.012637 | 0.012637 | 0.0 | 0.86 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 1.11 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.04 Other | | 0.06396 | | | 4.35 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 395628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395628 -12.469094 -12.469094 9.2983566 -3.4798397 3.2128008 28.162109 -12.469094 0 395700 -12.469512 -12.469512 0.015553755 -0.043864316 0.066434069 0.024091512 -12.469512 0 395800 -12.469523 -12.469523 0.11867909 0.057005123 0.33955101 -0.040518862 -12.469523 0 395900 -12.469524 -12.469524 0.029801352 -0.032018137 0.10425013 0.017172064 -12.469524 0 396000 -12.469524 -12.469524 0.037395324 0.051716031 0.020275591 0.04019435 -12.469524 0 396100 -12.469524 -12.469524 0.0083030812 0.0061093554 0.00044965494 0.018350233 -12.469524 0 396200 -12.469524 -12.469524 0.00024962201 0.0074029394 -0.0046772629 -0.0019768105 -12.469524 0 396300 -12.469524 -12.469524 -0.0025945949 -0.0025643904 -0.0024893049 -0.0027300893 -12.469524 0 396400 -12.469524 -12.469524 5.5271335e-05 8.3342116e-05 9.4712626e-05 -1.2240737e-05 -12.469524 0 396500 -12.469524 -12.469524 7.5263715e-06 2.0255461e-06 1.5838896e-06 1.8969679e-05 -12.469524 0 396600 -12.469524 -12.469524 -1.7429402e-07 -1.7119934e-07 -1.6344465e-07 -1.8823806e-07 -12.469524 0 396700 -12.469524 -12.469524 5.8711673e-10 3.080664e-09 -6.3430605e-11 -1.2558831e-09 -12.469524 0 396714 -12.469524 -12.469524 2.2176656e-10 4.6407941e-10 1.5182016e-10 4.9400117e-11 -12.469524 0 Loop time of 2.59397 on 1 procs for 1086 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 = -12.4690941373 -12.4695242282 -12.4695242282 Force two-norm initial, final = 0.0954495 1.78494e-12 Force max component initial, final = 0.0923821 1.52299e-12 Final line search alpha, max atom move = 1 1.52299e-12 Iterations, force evaluations = 1086 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4557 | 2.4557 | 2.4557 | 0.0 | 94.67 Neigh | 0.012956 | 0.012956 | 0.012956 | 0.0 | 0.50 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 1.01 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.05 Other | | 0.09762 | | | 3.76 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 396714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396714 -12.4647 -12.4647 7.7034329 -2.7874115 2.4034232 23.494287 -12.4647 0 396800 -12.465008 -12.465008 0.52142346 1.0862039 0.10088607 0.37718038 -12.465008 0 396900 -12.465013 -12.465013 0.0062739926 0.014205951 0.028184081 -0.023568053 -12.465013 0 397000 -12.465013 -12.465013 -0.0013867882 -0.0036181444 -0.051919932 0.051377711 -12.465013 0 397100 -12.465013 -12.465013 0.0034023102 0.024641227 0.012315324 -0.02674962 -12.465013 0 397200 -12.465013 -12.465013 -0.000314212 -0.00092145626 -0.00055969942 0.00053851967 -12.465013 0 397300 -12.465013 -12.465013 -3.399193e-05 -3.604802e-05 -2.9553291e-05 -3.6374478e-05 -12.465013 0 397400 -12.465013 -12.465013 -3.385332e-08 4.2748283e-06 6.0509335e-06 -1.0427322e-05 -12.465013 0 397420 -12.465013 -12.465013 -2.1364591e-09 2.3394743e-08 -2.977078e-08 -3.3340227e-11 -12.465013 0 Loop time of 1.47168 on 1 procs for 706 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4646997532 -12.4650128382 -12.4650128382 Force two-norm initial, final = 0.0794877 7.15055e-09 Force max component initial, final = 0.0770969 1.53692e-09 Final line search alpha, max atom move = 0.5 7.6846e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 94.49 Neigh | 0.0091634 | 0.0091634 | 0.0091634 | 0.0 | 0.62 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 1.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.05375 | | | 3.65 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 397420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397420 -12.461344 -12.461344 6.6357874 -2.1375586 2.7824254 19.262495 -12.461344 0 397500 -12.461532 -12.461532 -0.85733856 -1.2280421 -1.04764 -0.2963336 -12.461532 0 397600 -12.461538 -12.461538 0.2156543 -0.067160547 0.43122107 0.28290237 -12.461538 0 397700 -12.461539 -12.461539 0.11935019 0.13871539 0.12206641 0.097268777 -12.461539 0 397800 -12.461539 -12.461539 -0.0317485 -0.14100574 -0.074891884 0.12065213 -12.461539 0 397900 -12.461539 -12.461539 0.030722424 0.040483421 0.032430807 0.019253045 -12.461539 0 398000 -12.461539 -12.461539 -0.00039337414 -0.00015282214 -0.00026947252 -0.00075782776 -12.461539 0 398030 -12.461539 -12.461539 1.0384406e-05 2.7730602e-05 1.9117412e-05 -1.5694795e-05 -12.461539 0 Loop time of 2.17016 on 1 procs for 610 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 = -12.461343553 -12.4615392249 -12.4615392249 Force two-norm initial, final = 0.0653555 1.78107e-07 Force max component initial, final = 0.0632306 9.10549e-08 Final line search alpha, max atom move = 1 9.10549e-08 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0457 | 2.0457 | 2.0457 | 0.0 | 94.26 Neigh | 0.022525 | 0.022525 | 0.022525 | 0.0 | 1.04 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.08463 | | | 3.90 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 398030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398030 -12.458953 -12.458953 3.5523098 -2.0803899 0.71686044 12.020459 -12.458953 0 398100 -12.459039 -12.459039 -0.39397766 -0.41366094 -0.41099875 -0.35727329 -12.459039 0 398200 -12.459041 -12.459041 -0.0030052211 -0.015824255 -0.015349388 0.02215798 -12.459041 0 398300 -12.459041 -12.459041 0.00021988238 -0.0031194467 0.0005635345 0.0032155593 -12.459041 0 398388 -12.459041 -12.459041 5.4475911e-07 3.5989074e-06 4.1237509e-07 -2.3770052e-06 -12.459041 0 Loop time of 0.960303 on 1 procs for 358 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4589531058 -12.4590405304 -12.4590405304 Force two-norm initial, final = 0.0409348 1.31022e-07 Force max component initial, final = 0.0394684 3.78237e-08 Final line search alpha, max atom move = 0.5 1.89118e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90494 | 0.90494 | 0.90494 | 0.0 | 94.23 Neigh | 0.0039041 | 0.0039041 | 0.0039041 | 0.0 | 0.41 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 1.05 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.04 Other | | 0.04088 | | | 4.26 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 398388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398388 -12.457519 -12.457519 2.5272236 -0.94659894 0.72555499 7.8027146 -12.457519 0 398400 -12.457547 -12.457547 -0.40787722 -0.45712654 -0.39836367 -0.36814143 -12.457547 0 398500 -12.457553 -12.457553 -0.080689978 -0.22889397 0.087010285 -0.10018625 -12.457553 0 398600 -12.457554 -12.457554 -0.021936586 -0.016126912 -0.04765876 -0.0020240861 -12.457554 0 398700 -12.457554 -12.457554 -0.024222604 -0.033221666 0.019844929 -0.059291076 -12.457554 0 398800 -12.457554 -12.457554 -0.013652115 -0.010127358 -0.0084288762 -0.022400113 -12.457554 0 398900 -12.457554 -12.457554 0.00019306005 0.00029805618 0.00034786053 -6.6736551e-05 -12.457554 0 399000 -12.457554 -12.457554 7.3788491e-06 -0.00015861992 -0.000128609 0.00030936546 -12.457554 0 399094 -12.457554 -12.457554 4.8982225e-10 5.0045707e-08 -7.7671299e-08 2.9095058e-08 -12.457554 0 Loop time of 1.73697 on 1 procs for 706 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4575189841 -12.4575536732 -12.4575536732 Force two-norm initial, final = 0.0263901 6.08036e-09 Force max component initial, final = 0.0256236 1.38233e-09 Final line search alpha, max atom move = 0.5 6.91167e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6488 | 1.6488 | 1.6488 | 0.0 | 94.92 Neigh | 0.0032046 | 0.0032046 | 0.0032046 | 0.0 | 0.18 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 1.11 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.0647 | | | 3.73 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 399094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399094 -12.457029 -12.457029 0.87339959 -0.30952926 0.23891525 2.6908128 -12.457029 0 399100 -12.457032 -12.457032 0.11201483 0.47232436 0.66262073 -0.7989006 -12.457032 0 399200 -12.457033 -12.457033 -0.0033960251 -0.0018068253 -0.002981997 -0.0053992531 -12.457033 0 399300 -12.457033 -12.457033 -0.0014648886 -0.0017745876 -0.0032103875 0.00059030932 -12.457033 0 399400 -12.457033 -12.457033 0.00095300645 0.00051398049 -0.0013275758 0.0036726147 -12.457033 0 399500 -12.457033 -12.457033 -3.4840185e-05 -0.0001781089 0.00019470725 -0.0001211189 -12.457033 0 399600 -12.457033 -12.457033 -1.4838789e-06 -9.4016525e-07 -1.8042e-06 -1.7072714e-06 -12.457033 0 399700 -12.457033 -12.457033 -1.3737101e-08 -2.7259095e-08 -1.6834326e-08 2.8821177e-09 -12.457033 0 399800 -12.457033 -12.457033 -5.5137726e-11 -8.5427948e-11 -9.4210554e-11 1.4225324e-11 -12.457033 0 399804 -12.457033 -12.457033 -1.9307185e-11 8.3285654e-11 -1.387377e-10 -2.4695121e-12 -12.457033 0 Loop time of 1.78563 on 1 procs for 710 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 = -12.4570290947 -12.4570332941 -12.4570332941 Force two-norm initial, final = 0.00909162 2.01303e-12 Force max component initial, final = 0.00883737 4.76798e-13 Final line search alpha, max atom move = 1 4.76798e-13 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6847 | 1.6847 | 1.6847 | 0.0 | 94.35 Neigh | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.10 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 1.09 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.05 Other | | 0.07866 | | | 4.41 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 399804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399804 -12.457473 -12.457473 -0.7383826 0.31334225 -0.23016319 -2.2983269 -12.457473 0 399900 -12.457476 -12.457476 0.05964941 0.0073298886 0.10812518 0.063493163 -12.457476 0 400000 -12.457476 -12.457476 0.0021001132 -0.00067635452 0.0052298153 0.0017468787 -12.457476 0 400100 -12.457476 -12.457476 0.00018700038 -9.5497842e-05 0.00072107012 -6.4571147e-05 -12.457476 0 400162 -12.457476 -12.457476 -1.0378917e-08 -1.7646175e-06 -2.4695942e-06 4.203075e-06 -12.457476 0 Loop time of 0.822675 on 1 procs for 358 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 = -12.4574730107 -12.4574761142 -12.4574761142 Force two-norm initial, final = 0.00779195 6.01293e-08 Force max component initial, final = 0.00754862 1.56631e-08 Final line search alpha, max atom move = 0.5 7.83157e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77894 | 0.77894 | 0.77894 | 0.0 | 94.68 Neigh | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.12 Comm | 0.0096107 | 0.0096107 | 0.0096107 | 0.0 | 1.17 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.05 Other | | 0.03259 | | | 3.96 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 400162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400162 -12.458854 -12.458854 -2.3073779 0.91024857 -0.68706559 -7.1453167 -12.458854 0 400200 -12.458883 -12.458883 0.069651622 0.067049254 0.072964228 0.068941383 -12.458883 0 400300 -12.458884 -12.458884 -0.06669619 0.16184472 -0.29039627 -0.071537016 -12.458884 0 400400 -12.458885 -12.458885 -0.0001506656 0.012870112 -0.075007799 0.06168569 -12.458885 0 400500 -12.458885 -12.458885 -0.0066278102 -0.01452223 0.012205952 -0.017567153 -12.458885 0 400600 -12.458885 -12.458885 0.0052982564 0.00052974333 0.0084205632 0.0069444626 -12.458885 0 400700 -12.458885 -12.458885 0.00024691251 -0.00027488796 0.0024010489 -0.0013854234 -12.458885 0 400800 -12.458885 -12.458885 -0.0035706966 -0.00099081248 -0.0043253969 -0.0053958804 -12.458885 0 400866 -12.458885 -12.458885 3.3558777e-05 6.8112577e-05 -2.177603e-06 3.4741356e-05 -12.458885 0 Loop time of 1.71963 on 1 procs for 704 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4588540028 -12.4588846224 -12.4588846224 Force two-norm initial, final = 0.02419 3.71554e-07 Force max component initial, final = 0.0234673 2.23677e-07 Final line search alpha, max atom move = 0.5 1.11838e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6318 | 1.6318 | 1.6318 | 0.0 | 94.89 Neigh | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.15 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 1.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.06468 | | | 3.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 400866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400866 -12.46118 -12.46118 -3.8306496 1.4704638 -1.1365048 -11.825908 -12.46118 0 400900 -12.461261 -12.461261 0.045958052 0.038213809 0.14017765 -0.040517308 -12.461261 0 401000 -12.461265 -12.461265 0.0035442549 0.065651287 -0.033428811 -0.021589711 -12.461265 0 401100 -12.461265 -12.461265 -0.0074963842 -0.0097582991 -0.00084800735 -0.011882846 -12.461265 0 401200 -12.461265 -12.461265 -0.002918986 0.0020393968 -0.012730893 0.0019345382 -12.461265 0 401300 -12.461265 -12.461265 9.5332316e-05 -0.0052979096 0.0036409659 0.0019429406 -12.461265 0 401324 -12.461265 -12.461265 0.00086184481 0.0011135358 0.00096854807 0.0005034506 -12.461265 0 Loop time of 1.23607 on 1 procs for 458 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 = -12.4611795158 -12.4612650957 -12.4612650957 Force two-norm initial, final = 0.0400214 5.86633e-06 Force max component initial, final = 0.0388358 3.65612e-06 Final line search alpha, max atom move = 1 3.65612e-06 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 94.86 Neigh | 0.0027418 | 0.0027418 | 0.0027418 | 0.0 | 0.22 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 1.08 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.05 Other | | 0.04682 | | | 3.79 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 401324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401324 -12.464455 -12.464455 -5.2956952 1.9835026 -1.5799821 -16.290606 -12.464455 0 401400 -12.464615 -12.464615 -0.28552957 -0.40463996 -0.68458225 0.2326335 -12.464615 0 401500 -12.46462 -12.46462 0.032953925 0.28688381 -0.42688558 0.23886354 -12.46462 0 401600 -12.46462 -12.46462 0.014786959 0.021919417 0.13653263 -0.11409117 -12.46462 0 401700 -12.464621 -12.464621 0.0035524703 0.0054067763 0.0099599939 -0.0047093592 -12.464621 0 401800 -12.464621 -12.464621 0.0094900067 0.0012898041 0.017156775 0.010023441 -12.464621 0 401900 -12.464621 -12.464621 0.010334134 -0.00097515174 0.019134931 0.012842622 -12.464621 0 402000 -12.464621 -12.464621 0.0056195291 -0.0016499413 0.0089969067 0.0095116219 -12.464621 0 402100 -12.464621 -12.464621 -0.00020441232 0.0017186297 -0.0020694082 -0.00026245843 -12.464621 0 402200 -12.464621 -12.464621 -9.2531705e-05 -2.7533277e-05 -0.00026137414 1.1312303e-05 -12.464621 0 402257 -12.464621 -12.464621 5.2673651e-06 2.8789556e-05 9.1782307e-06 -2.2165691e-05 -12.464621 0 Loop time of 2.21988 on 1 procs for 933 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 = -12.4644547829 -12.4646206545 -12.4646206545 Force two-norm initial, final = 0.0551186 1.36329e-07 Force max component initial, final = 0.0534887 9.4503e-08 Final line search alpha, max atom move = 1 9.4503e-08 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0537 | 2.0537 | 2.0537 | 0.0 | 92.51 Neigh | 0.011209 | 0.011209 | 0.011209 | 0.0 | 0.50 Comm | 0.048761 | 0.048761 | 0.048761 | 0.0 | 2.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.05 Other | | 0.105 | | | 4.73 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 402257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402257 -12.4687 -12.4687 -6.0160172 3.2689224 -1.8265217 -19.490452 -12.4687 0 402300 -12.468956 -12.468956 0.039487819 -0.23895712 0.95957714 -0.60215656 -12.468956 0 402400 -12.468967 -12.468967 0.12138299 0.40531725 -0.068693191 0.027524921 -12.468967 0 402500 -12.468967 -12.468967 0.03885532 0.0095466816 0.0070919663 0.099927311 -12.468967 0 402600 -12.468967 -12.468967 0.0048925572 -0.0015664831 0.011840689 0.004403466 -12.468967 0 402700 -12.468967 -12.468967 -0.0016801275 -0.0016576462 -0.0017299916 -0.0016527445 -12.468967 0 402800 -12.468967 -12.468967 0.0013423008 0.0013350619 0.00059207977 0.0020997607 -12.468967 0 402900 -12.468967 -12.468967 -0.00024384304 -3.8355416e-05 -7.8100236e-05 -0.00061507348 -12.468967 0 402992 -12.468967 -12.468967 -2.4929405e-07 -8.4394116e-06 5.7643407e-06 1.9271887e-06 -12.468967 0 Loop time of 1.53592 on 1 procs for 735 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4686998998 -12.4689671505 -12.4689671505 Force two-norm initial, final = 0.0664233 5.92125e-08 Force max component initial, final = 0.0639803 2.76936e-08 Final line search alpha, max atom move = 0.5 1.38468e-08 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4491 | 1.4491 | 1.4491 | 0.0 | 94.35 Neigh | 0.0090907 | 0.0090907 | 0.0090907 | 0.0 | 0.59 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 1.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.05791 | | | 3.77 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 23 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 : 402992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402992 -12.473902 -12.473902 -7.9672051 2.9854316 -2.7075811 -24.179466 -12.473902 0 403000 -12.474156 -12.474156 0.82684829 1.1433074 1.1308482 0.20638934 -12.474156 0 403100 -12.474282 -12.474282 -0.092894314 -0.54887786 0.0939244 0.17627051 -12.474282 0 403200 -12.474282 -12.474282 -0.042668342 -0.083957148 -0.011982756 -0.032065122 -12.474282 0 403300 -12.474282 -12.474282 0.088047129 0.12319138 0.03267994 0.10827007 -12.474282 0 403400 -12.474283 -12.474283 0.0069173846 0.017749984 0.006350592 -0.0033484223 -12.474283 0 403500 -12.474283 -12.474283 -7.1737569e-05 0.00083344296 -0.00043613166 -0.000612524 -12.474283 0 403600 -12.474283 -12.474283 -0.00034588649 0.00032229346 -0.00070327722 -0.00065667572 -12.474283 0 403700 -12.474283 -12.474283 -0.00010685403 -0.0001118686 -0.00010117924 -0.00010751427 -12.474283 0 403800 -12.474283 -12.474283 2.0836137e-07 -2.3542321e-07 7.0998754e-07 1.5051977e-07 -12.474283 0 403801 -12.474283 -12.474283 2.0836137e-07 -2.3542321e-07 7.0998754e-07 1.5051977e-07 -12.474283 0 Loop time of 2.21598 on 1 procs for 809 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4739019179 -12.4742825032 -12.4742825032 Force two-norm initial, final = 0.0819393 3.83685e-09 Force max component initial, final = 0.0793494 2.32926e-09 Final line search alpha, max atom move = 0.5 1.16463e-09 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0938 | 2.0938 | 2.0938 | 0.0 | 94.49 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 0.95 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 0.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.04 Other | | 0.07961 | | | 3.59 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 403801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403801 -12.479921 -12.479921 -9.9943726 1.8921297 -3.7411471 -28.1341 -12.479921 0 403900 -12.48042 -12.48042 -0.7591147 0.037159162 -1.0756145 -1.2388887 -12.48042 0 404000 -12.480426 -12.480426 0.044072184 0.023737278 -0.20637052 0.31484979 -12.480426 0 404100 -12.480428 -12.480428 0.037570898 0.27392501 -0.10193335 -0.059278966 -12.480428 0 404200 -12.480429 -12.480429 0.033168722 0.042290898 0.12785691 -0.070641644 -12.480429 0 404300 -12.480429 -12.480429 0.013241939 0.012473517 0.021325562 0.0059267389 -12.480429 0 404400 -12.480429 -12.480429 -0.0071515157 -0.010201305 -0.0099083039 -0.0013449385 -12.480429 0 404500 -12.480429 -12.480429 0.0017291145 0.0035045209 0.001730836 -4.8013492e-05 -12.480429 0 404537 -12.480429 -12.480429 -0.00047846028 9.0072945e-05 3.0966893e-05 -0.0015564207 -12.480429 0 Loop time of 1.73796 on 1 procs for 736 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 = -12.4799205301 -12.4804293477 -12.4804293477 Force two-norm initial, final = 0.0950036 5.242e-06 Force max component initial, final = 0.0922953 5.10599e-06 Final line search alpha, max atom move = 1 5.10599e-06 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 93.83 Neigh | 0.015111 | 0.015111 | 0.015111 | 0.0 | 0.87 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 1.07 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.04 Other | | 0.07248 | | | 4.17 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 404537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404537 -12.486549 -12.486549 -9.5876775 3.130262 -3.2247976 -28.668497 -12.486549 0 404600 -12.487088 -12.487088 -4.1848758 -2.9203668 -5.7015852 -3.9326754 -12.487088 0 404700 -12.487103 -12.487103 -0.017627693 -0.017502549 -0.018619725 -0.016760807 -12.487103 0 404800 -12.487103 -12.487103 -0.051773972 -0.062269127 -0.043467573 -0.049585215 -12.487103 0 404900 -12.487103 -12.487103 1.6107535e-05 2.4712217e-05 1.1476537e-05 1.2133853e-05 -12.487103 0 404983 -12.487103 -12.487103 -0.00020606327 -0.00043793093 0.00076494596 -0.00094520483 -12.487103 0 Loop time of 0.857625 on 1 procs for 446 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 = -12.4865485796 -12.4871031439 -12.4871031439 Force two-norm initial, final = 0.0970012 4.26388e-06 Force max component initial, final = 0.0940092 3.09966e-06 Final line search alpha, max atom move = 1 3.09966e-06 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80145 | 0.80145 | 0.80145 | 0.0 | 93.45 Neigh | 0.012323 | 0.012323 | 0.012323 | 0.0 | 1.44 Comm | 0.011155 | 0.011155 | 0.011155 | 0.0 | 1.30 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.05 Other | | 0.03216 | | | 3.75 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 404983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404983 -12.493195 -12.493195 -9.7593052 2.1758979 -3.3574058 -28.096408 -12.493195 0 405000 -12.493658 -12.493658 -1.5448018 -0.48421059 -0.34864268 -3.8015521 -12.493658 0 405100 -12.493713 -12.493713 -0.34322609 -0.02052746 -0.90217187 -0.10697893 -12.493713 0 405200 -12.493721 -12.493721 -0.25111613 -0.070763647 -0.2528509 -0.42973384 -12.493721 0 405300 -12.493726 -12.493726 -0.41466109 0.085389849 -0.58498522 -0.74438791 -12.493726 0 405400 -12.493735 -12.493735 0.032324748 -0.056963867 0.10088257 0.053055545 -12.493735 0 405500 -12.493735 -12.493735 0.011356591 0.046533844 0.0021252319 -0.014589301 -12.493735 0 405600 -12.493735 -12.493735 0.036972885 0.032056537 0.025486776 0.053375341 -12.493735 0 405700 -12.493735 -12.493735 -0.0041574421 -0.0029558912 -0.00073463032 -0.0087818048 -12.493735 0 405800 -12.493735 -12.493735 0.00043836893 0.00051928679 0.00070211785 9.3702158e-05 -12.493735 0 405808 -12.493735 -12.493735 -2.5806029e-05 2.2990713e-05 1.7607388e-05 -0.00011801619 -12.493735 0 Loop time of 2.89029 on 1 procs for 825 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4931951624 -12.4937353542 -12.4937353542 Force two-norm initial, final = 0.0948796 5.77445e-07 Force max component initial, final = 0.0920965 3.86863e-07 Final line search alpha, max atom move = 1 3.86863e-07 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6626 | 2.6626 | 2.6626 | 0.0 | 92.12 Neigh | 0.01002 | 0.01002 | 0.01002 | 0.0 | 0.35 Comm | 0.036712 | 0.036712 | 0.036712 | 0.0 | 1.27 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.03 Other | | 0.1799 | | | 6.22 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 405808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405808 -12.499041 -12.499041 -8.1204033 2.8377776 -3.1876773 -24.01131 -12.499041 0 405900 -12.499423 -12.499423 -0.13827023 -0.56414866 0.28711086 -0.13777289 -12.499423 0 406000 -12.499437 -12.499437 -0.062657862 -0.039779688 0.010396454 -0.15859035 -12.499437 0 406100 -12.499437 -12.499437 0.042662731 0.13593003 -0.060926324 0.052984483 -12.499437 0 406200 -12.499437 -12.499437 -0.0019551541 -0.00058571643 -0.001255982 -0.0040237638 -12.499437 0 406300 -12.499438 -12.499438 0.00093808375 -0.0025840619 0.002995817 0.0024024962 -12.499438 0 406400 -12.499438 -12.499438 0.0018738633 0.0038159465 -0.0016296592 0.0034353027 -12.499438 0 406465 -12.499438 -12.499438 0.00011669664 0.00049760954 -6.2107168e-06 -0.00014130891 -12.499438 0 Loop time of 2.05994 on 1 procs for 657 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 = -12.4990406057 -12.4994375046 -12.4994375046 Force two-norm initial, final = 0.0815224 1.87245e-06 Force max component initial, final = 0.0786753 1.62971e-06 Final line search alpha, max atom move = 1 1.62971e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9515 | 1.9515 | 1.9515 | 0.0 | 94.74 Neigh | 0.028078 | 0.028078 | 0.028078 | 0.0 | 1.36 Comm | 0.024165 | 0.024165 | 0.024165 | 0.0 | 1.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.04 Other | | 0.05534 | | | 2.69 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 406465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406465 -12.503009 -12.503009 -5.3684438 2.5492083 -2.7979505 -15.856589 -12.503009 0 406500 -12.503166 -12.503166 -0.023280217 0.4432556 -1.3776024 0.86450614 -12.503166 0 406600 -12.503179 -12.503179 0.11095261 0.22160548 0.24772446 -0.13647212 -12.503179 0 406700 -12.50318 -12.50318 0.0060853744 0.0079930305 0.0082659439 0.001997149 -12.50318 0 406800 -12.50318 -12.50318 -0.00087199102 -0.00099999744 -0.0018337599 0.00021778427 -12.50318 0 406818 -12.50318 -12.50318 -3.2484861e-05 5.5922144e-05 -0.00013471386 -1.8662864e-05 -12.50318 0 Loop time of 1.30879 on 1 procs for 353 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5030086468 -12.5031795218 -12.5031795218 Force two-norm initial, final = 0.0544675 1.47076e-06 Force max component initial, final = 0.0519392 4.41209e-07 Final line search alpha, max atom move = 0.5 2.20604e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 93.51 Neigh | 0.0086565 | 0.0086565 | 0.0086565 | 0.0 | 0.66 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 1.91 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.03 Other | | 0.05083 | | | 3.88 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 406818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406818 -12.50399 -12.50399 -1.4637388 0.8305311 -1.6797834 -3.5419641 -12.50399 0 406900 -12.503998 -12.503998 -0.04104259 0.11383937 -0.087957602 -0.14900953 -12.503998 0 407000 -12.503998 -12.503998 0.011860083 0.067018609 -0.034308239 0.0028698792 -12.503998 0 407100 -12.503998 -12.503998 -0.00487995 -0.0099172502 -0.00032533413 -0.0043972656 -12.503998 0 407200 -12.503998 -12.503998 -0.00012875755 0.00015640199 0.0013339427 -0.0018766173 -12.503998 0 407202 -12.503998 -12.503998 0.00042051131 0.00090469213 -0.0011329756 0.0014898174 -12.503998 0 Loop time of 1.31776 on 1 procs for 384 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5039900639 -12.5039982973 -12.5039982973 Force two-norm initial, final = 0.0133373 7.01533e-06 Force max component initial, final = 0.0115996 4.87903e-06 Final line search alpha, max atom move = 1 4.87903e-06 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 96.69 Neigh | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.11 Comm | 0.0098364 | 0.0098364 | 0.0098364 | 0.0 | 0.75 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.03 Other | | 0.03181 | | | 2.41 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 407202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407202 -12.501425 -12.501425 3.9550232 0.71506374 -0.2389861 11.388992 -12.501425 0 407300 -12.501505 -12.501505 0.02223083 0.014612587 0.032516563 0.019563339 -12.501505 0 407400 -12.501505 -12.501505 0.052992724 0.088664167 -0.054517707 0.12483171 -12.501505 0 407500 -12.501505 -12.501505 0.054477104 -0.015167763 0.069131833 0.10946724 -12.501505 0 407600 -12.501505 -12.501505 0.0040886395 -0.0035709813 0.005006672 0.010830228 -12.501505 0 407700 -12.501505 -12.501505 -0.00016293761 0.014251024 -0.00053699379 -0.014202843 -12.501505 0 407800 -12.501505 -12.501505 7.9465323e-05 0.0016750359 0.0038837182 -0.0053203582 -12.501505 0 407900 -12.501505 -12.501505 0.0024123281 0.002006114 0.0020028161 0.0032280542 -12.501505 0 407934 -12.501505 -12.501505 -6.3109059e-05 -5.3268992e-05 0.00012172922 -0.00025778741 -12.501505 0 Loop time of 2.02111 on 1 procs for 732 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 = -12.5014246629 -12.5015053744 -12.5015053744 Force two-norm initial, final = 0.0381837 1.84262e-06 Force max component initial, final = 0.037296 8.44159e-07 Final line search alpha, max atom move = 1 8.44159e-07 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9119 | 1.9119 | 1.9119 | 0.0 | 94.60 Neigh | 0.0040352 | 0.0040352 | 0.0040352 | 0.0 | 0.20 Comm | 0.025435 | 0.025435 | 0.025435 | 0.0 | 1.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.04 Other | | 0.07877 | | | 3.90 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 407934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407934 -12.49589 -12.49589 8.8746577 0.46634971 1.1356289 25.021995 -12.49589 0 408000 -12.496251 -12.496251 -0.087315871 0.74242593 -0.25933512 -0.74503842 -12.496251 0 408100 -12.496259 -12.496259 -0.13940054 -0.12817231 -0.43422666 0.14419734 -12.496259 0 408200 -12.49626 -12.49626 -0.14588613 -0.034797775 -0.20376355 -0.19909707 -12.49626 0 408300 -12.49626 -12.49626 -0.028131017 0.033733212 -0.00038908354 -0.11773718 -12.49626 0 408400 -12.49626 -12.49626 0.047926151 0.034476311 0.088497139 0.020805004 -12.49626 0 408500 -12.496261 -12.496261 0.0037020162 0.0020117236 -0.014417889 0.023512214 -12.496261 0 408600 -12.496261 -12.496261 -0.0068945805 -0.0068152332 -0.011166372 -0.002702136 -12.496261 0 408700 -12.496261 -12.496261 0.0043230802 0.0017617181 0.0066531748 0.0045543477 -12.496261 0 408800 -12.496261 -12.496261 -0.00055476414 0.0033256011 -0.00067983854 -0.004310055 -12.496261 0 408900 -12.496261 -12.496261 -0.0032128104 -0.0021899624 -0.0043255783 -0.0031228906 -12.496261 0 409000 -12.496261 -12.496261 0.0012587339 0.0019135783 0.0014454824 0.00041714089 -12.496261 0 409100 -12.496261 -12.496261 1.3201908e-05 -3.498697e-05 0.00010143395 -2.6841257e-05 -12.496261 0 409200 -12.496261 -12.496261 -7.9479268e-05 -0.00014031959 -4.0236007e-05 -5.7882205e-05 -12.496261 0 409300 -12.496261 -12.496261 -3.0354932e-06 -1.1194469e-06 -5.6105259e-06 -2.3765069e-06 -12.496261 0 409342 -12.496261 -12.496261 -5.9557913e-10 5.5665415e-09 2.5532529e-08 -3.2885808e-08 -12.496261 0 Loop time of 4.14183 on 1 procs for 1408 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4958898531 -12.4962605207 -12.4962605207 Force two-norm initial, final = 0.0838004 2.47122e-09 Force max component initial, final = 0.0819517 5.83857e-10 Final line search alpha, max atom move = 0.5 2.91929e-10 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9304 | 3.9304 | 3.9304 | 0.0 | 94.90 Neigh | 0.010212 | 0.010212 | 0.010212 | 0.0 | 0.25 Comm | 0.036495 | 0.036495 | 0.036495 | 0.0 | 0.88 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.04 Other | | 0.1629 | | | 3.93 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 409342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409342 -12.488701 -12.488701 11.544536 -1.3780038 1.9368723 34.07474 -12.488701 0 409400 -12.48932 -12.48932 0.070379212 1.4496108 -1.0827537 -0.15571952 -12.48932 0 409500 -12.489353 -12.489353 0.33861771 0.62815734 0.29747058 0.090225216 -12.489353 0 409600 -12.489354 -12.489354 0.0094895268 0.026630365 -0.0069006514 0.0087388671 -12.489354 0 409700 -12.489354 -12.489354 5.48546e-05 -0.0003671843 3.5898197e-05 0.00049584991 -12.489354 0 409800 -12.489354 -12.489354 0.00065688827 -5.6302407e-05 0.00083322869 0.0011937385 -12.489354 0 409886 -12.489354 -12.489354 -0.00018539037 0.00034113907 -0.0005538543 -0.00034345587 -12.489354 0 Loop time of 1.41914 on 1 procs for 544 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.488701476 -12.4893539338 -12.4893539338 Force two-norm initial, final = 0.114242 2.43482e-06 Force max component initial, final = 0.111636 1.81514e-06 Final line search alpha, max atom move = 1 1.81514e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3241 | 1.3241 | 1.3241 | 0.0 | 93.30 Neigh | 0.033555 | 0.033555 | 0.033555 | 0.0 | 2.36 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 1.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.04 Other | | 0.0456 | | | 3.21 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 409886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409886 -12.481019 -12.481019 12.818337 -2.1671164 2.3894349 38.232694 -12.481019 0 409900 -12.481662 -12.481662 0.90245643 0.22814674 0.49123816 1.9879844 -12.481662 0 410000 -12.481808 -12.481808 0.076134927 0.14194169 -0.0081471339 0.09461023 -12.481808 0 410100 -12.481814 -12.481814 0.025856542 0.045036282 0.060167876 -0.027634533 -12.481814 0 410200 -12.481814 -12.481814 0.005737556 -0.0024264886 0.0073154268 0.01232373 -12.481814 0 410300 -12.481814 -12.481814 -9.3559718e-05 0.00034884465 -0.00040272583 -0.00022679797 -12.481814 0 410400 -12.481814 -12.481814 -1.0293195e-08 3.7282624e-06 4.5080358e-06 -8.2671778e-06 -12.481814 0 410446 -12.481814 -12.481814 1.8169486e-06 5.1811498e-06 6.6954716e-06 -6.4257755e-06 -12.481814 0 Loop time of 1.63156 on 1 procs for 560 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 = -12.4810192357 -12.4818141781 -12.4818141781 Force two-norm initial, final = 0.128308 6.9361e-08 Force max component initial, final = 0.125307 2.19527e-08 Final line search alpha, max atom move = 1 2.19527e-08 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 92.36 Neigh | 0.017101 | 0.017101 | 0.017101 | 0.0 | 1.05 Comm | 0.030193 | 0.030193 | 0.030193 | 0.0 | 1.85 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.04 Other | | 0.07659 | | | 4.69 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 410446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410446 -12.473673 -12.473673 13.015859 -1.8256967 2.4841872 38.389086 -12.473673 0 410500 -12.474444 -12.474444 0.30365765 0.36159975 -0.043134355 0.59250754 -12.474444 0 410600 -12.474471 -12.474471 0.26620512 0.35747603 0.21460288 0.22653646 -12.474471 0 410700 -12.474472 -12.474472 0.097625269 0.063632039 0.16729347 0.061950298 -12.474472 0 410800 -12.474474 -12.474474 -0.38087739 -0.40727557 -0.36137413 -0.37398248 -12.474474 0 410900 -12.474475 -12.474475 0.013372108 0.0015573065 0.01281321 0.025745809 -12.474475 0 411000 -12.474475 -12.474475 0.00024798656 0.00020852262 0.00051671096 1.8726094e-05 -12.474475 0 411100 -12.474475 -12.474475 8.3336733e-06 1.6528726e-05 -1.7763065e-05 2.6235359e-05 -12.474475 0 411152 -12.474475 -12.474475 -3.347437e-09 -1.1821251e-07 2.950493e-08 7.8665273e-08 -12.474475 0 Loop time of 2.0251 on 1 procs for 706 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4736732613 -12.474474939 -12.474474939 Force two-norm initial, final = 0.128782 1.14264e-08 Force max component initial, final = 0.125876 2.15294e-09 Final line search alpha, max atom move = 0.5 1.07647e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9033 | 1.9033 | 1.9033 | 0.0 | 93.98 Neigh | 0.0092502 | 0.0092502 | 0.0092502 | 0.0 | 0.46 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.89 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.04 Other | | 0.09371 | | | 4.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 411152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411152 -12.467109 -12.467109 11.961728 -2.496846 2.8013297 35.580699 -12.467109 0 411200 -12.467729 -12.467729 -0.51348164 0.44243299 -0.091058464 -1.8918195 -12.467729 0 411300 -12.467781 -12.467781 -0.066530419 -0.13421977 -0.032054477 -0.033317007 -12.467781 0 411400 -12.467782 -12.467782 -0.032264168 -0.023318488 -0.019679271 -0.053794745 -12.467782 0 411500 -12.467782 -12.467782 -0.034113712 -0.0025861742 -0.075538057 -0.024216905 -12.467782 0 411600 -12.467782 -12.467782 0.0005387404 -0.011224851 0.034583671 -0.021742598 -12.467782 0 411700 -12.467782 -12.467782 -0.032149898 -0.014183048 -0.03970781 -0.042558838 -12.467782 0 411800 -12.467782 -12.467782 -0.011496579 -0.0048644615 -0.027209707 -0.0024155685 -12.467782 0 411900 -12.467782 -12.467782 -0.0010949123 -0.00096967497 0.0011820002 -0.0034970621 -12.467782 0 412000 -12.467782 -12.467782 -0.00028723359 -0.00062457611 -0.00089387753 0.00065675286 -12.467782 0 412100 -12.467782 -12.467782 -1.3284152e-05 1.2646048e-05 4.3156124e-06 -5.6814117e-05 -12.467782 0 412200 -12.467782 -12.467782 -5.7171335e-07 -6.9502675e-07 -1.4580174e-06 4.379041e-07 -12.467782 0 412214 -12.467782 -12.467782 -8.935777e-07 -1.8005279e-06 1.1096519e-06 -1.9898571e-06 -12.467782 0 Loop time of 2.7706 on 1 procs for 1062 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 = -12.46710932 -12.4677823564 -12.4677823564 Force two-norm initial, final = 0.119627 9.63755e-09 Force max component initial, final = 0.116724 6.52769e-09 Final line search alpha, max atom move = 1 6.52769e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6154 | 2.6154 | 2.6154 | 0.0 | 94.40 Neigh | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.64 Comm | 0.028639 | 0.028639 | 0.028639 | 0.0 | 1.03 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.04 Other | | 0.1073 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 412214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412214 -12.46146 -12.46146 10.464928 -2.9187777 2.2609556 32.052606 -12.46146 0 412300 -12.461983 -12.461983 -2.0564481 -3.3801075 0.2040963 -2.9933332 -12.461983 0 412400 -12.46199 -12.46199 0.37168092 0.36179869 0.18033723 0.57290685 -12.46199 0 412500 -12.461991 -12.461991 -0.053328937 0.0025768486 0.026558865 -0.18912252 -12.461991 0 412600 -12.461991 -12.461991 0.005957416 -0.00012569867 0.0019618464 0.0160361 -12.461991 0 412700 -12.461991 -12.461991 0.0036588545 0.00092234475 0.015009304 -0.0049550848 -12.461991 0 412800 -12.461991 -12.461991 0.0034903409 0.004916282 0.0073792865 -0.0018245457 -12.461991 0 412900 -12.461991 -12.461991 0.00068081149 0.0011152894 0.00063705699 0.00029008807 -12.461991 0 413000 -12.461991 -12.461991 -5.8627846e-06 -9.318461e-06 -1.5438813e-05 7.1689199e-06 -12.461991 0 413100 -12.461991 -12.461991 -9.8705046e-07 -1.2585797e-06 -8.9027267e-07 -8.1229896e-07 -12.461991 0 413200 -12.461991 -12.461991 9.3847614e-09 -2.6255673e-08 8.3257649e-08 -2.8847691e-08 -12.461991 0 413245 -12.461991 -12.461991 -1.220558e-10 -2.2495594e-10 -9.462042e-11 -4.6591024e-11 -12.461991 0 Loop time of 3.28605 on 1 procs for 1031 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 = -12.4614597266 -12.4619912786 -12.4619912786 Force two-norm initial, final = 0.107787 1.17431e-12 Force max component initial, final = 0.105197 7.38655e-13 Final line search alpha, max atom move = 1 7.38655e-13 Iterations, force evaluations = 1031 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1049 | 3.1049 | 3.1049 | 0.0 | 94.49 Neigh | 0.011599 | 0.011599 | 0.011599 | 0.0 | 0.35 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 1.18 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.04 Other | | 0.1294 | | | 3.94 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 413245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413245 -12.456826 -12.456826 8.4075974 -2.5197607 1.6107769 26.131776 -12.456826 0 413300 -12.457184 -12.457184 -0.82888978 -3.7498177 -0.76686951 2.0300178 -12.457184 0 413400 -12.457192 -12.457192 0.12294626 0.237821 0.12876122 0.0022565527 -12.457192 0 413500 -12.457193 -12.457193 0.0047648394 -0.044130432 -0.012957577 0.071382528 -12.457193 0 413600 -12.457193 -12.457193 0.007736908 0.0060156393 0.0081320362 0.0090630485 -12.457193 0 413700 -12.457193 -12.457193 0.0026527737 0.0023027617 0.0032246898 0.0024308695 -12.457193 0 413800 -12.457193 -12.457193 -0.0010339 -0.0013838928 -0.00096052574 -0.00075728138 -12.457193 0 413900 -12.457193 -12.457193 0.00011959126 0.00015045678 0.00012341801 8.4898998e-05 -12.457193 0 413943 -12.457193 -12.457193 3.8982295e-05 -7.6346878e-05 9.1042924e-05 0.00010225084 -12.457193 0 Loop time of 1.451 on 1 procs for 698 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 = -12.456826207 -12.4571930789 -12.4571930789 Force two-norm initial, final = 0.0879457 5.15992e-07 Force max component initial, final = 0.0857993 3.3572e-07 Final line search alpha, max atom move = 1 3.3572e-07 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 94.43 Neigh | 0.010456 | 0.010456 | 0.010456 | 0.0 | 0.72 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 1.18 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.05246 | | | 3.62 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 413943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413943 -12.453126 -12.453126 6.6801093 -2.1141389 1.2757244 20.878742 -12.453126 0 414000 -12.453357 -12.453357 -0.046159443 -0.055919724 -0.041302825 -0.041255779 -12.453357 0 414100 -12.453362 -12.453362 0.0028418647 -0.0081045114 -0.024189161 0.040819267 -12.453362 0 414200 -12.453363 -12.453363 0.047894475 0.03510768 0.044417721 0.064158023 -12.453363 0 414300 -12.453363 -12.453363 -0.016109922 -0.019946749 -0.027341174 -0.0010418431 -12.453363 0 414400 -12.453363 -12.453363 -0.0029716869 -0.005333964 -0.0053035945 0.0017224977 -12.453363 0 414500 -12.453363 -12.453363 -6.4686423e-05 -0.00047022532 -0.00034899567 0.00062516173 -12.453363 0 414600 -12.453363 -12.453363 0.00019032157 -0.0013278711 -0.00019263502 0.0020914708 -12.453363 0 414700 -12.453363 -12.453363 9.1827675e-06 -1.7793696e-05 1.3956584e-05 3.1385414e-05 -12.453363 0 414769 -12.453363 -12.453363 1.8320696e-05 5.1270088e-06 1.6352985e-05 3.3482093e-05 -12.453363 0 Loop time of 2.15661 on 1 procs for 826 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 = -12.4531260929 -12.4533625662 -12.4533625662 Force two-norm initial, final = 0.0702973 1.52371e-07 Force max component initial, final = 0.0685749 1.09969e-07 Final line search alpha, max atom move = 1 1.09969e-07 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0586 | 2.0586 | 2.0586 | 0.0 | 95.45 Neigh | 0.0079496 | 0.0079496 | 0.0079496 | 0.0 | 0.37 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 0.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.06951 | | | 3.22 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 414769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414769 -12.450388 -12.450388 4.2678628 -2.1559495 0.432461 14.527077 -12.450388 0 414800 -12.450505 -12.450505 -0.16708992 -0.39290848 -0.23603521 0.12767392 -12.450505 0 414900 -12.450512 -12.450512 -0.024578758 -0.054071259 -0.023201002 0.0035359874 -12.450512 0 415000 -12.450512 -12.450512 -0.0088285677 -0.0048387344 -0.048088516 0.026441548 -12.450512 0 415100 -12.450512 -12.450512 0.00085841137 0.00045531671 -0.02253094 0.024650858 -12.450512 0 415200 -12.450512 -12.450512 -3.2943564e-05 7.6089698e-05 -0.0001263321 -4.8588289e-05 -12.450512 0 415300 -12.450512 -12.450512 -0.00036556187 -0.00080058017 -4.1685933e-05 -0.0002544195 -12.450512 0 415400 -12.450512 -12.450512 1.5839242e-07 -3.4319716e-07 6.0066578e-07 2.1770862e-07 -12.450512 0 415500 -12.450512 -12.450512 -6.5788075e-08 -2.0757789e-07 -2.3239536e-07 2.4260902e-07 -12.450512 0 415529 -12.450512 -12.450512 1.1413581e-08 -5.1599319e-09 -7.3410929e-09 4.6741768e-08 -12.450512 0 Loop time of 2.06822 on 1 procs for 760 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4503881405 -12.4505117991 -12.4505117991 Force two-norm initial, final = 0.0492105 1.99959e-10 Force max component initial, final = 0.0477264 1.53561e-10 Final line search alpha, max atom move = 1 1.53561e-10 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9709 | 1.9709 | 1.9709 | 0.0 | 95.30 Neigh | 0.0061533 | 0.0061533 | 0.0061533 | 0.0 | 0.30 Comm | 0.033801 | 0.033801 | 0.033801 | 0.0 | 1.63 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.04 Other | | 0.05637 | | | 2.73 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 415529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415529 -12.448569 -12.448569 3.2659287 -1.0989948 0.59817892 10.298602 -12.448569 0 415600 -12.448628 -12.448628 -0.087870702 -1.041598 0.28250623 0.49547969 -12.448628 0 415700 -12.448628 -12.448628 -0.00025026369 -0.026268642 0.017514272 0.0080035796 -12.448628 0 415800 -12.448628 -12.448628 -0.00080190697 0.027224496 -0.0047487352 -0.024881482 -12.448628 0 415900 -12.448628 -12.448628 8.6245374e-05 0.00061521709 0.00089959827 -0.0012560792 -12.448628 0 416000 -12.448628 -12.448628 0.00086752376 0.00028567029 -0.00067522363 0.0029921246 -12.448628 0 416100 -12.448628 -12.448628 -0.00043144193 4.7577431e-05 -0.00025997067 -0.0010819325 -12.448628 0 416172 -12.448628 -12.448628 -0.00012254334 5.7670571e-05 -8.0150555e-05 -0.00034515004 -12.448628 0 Loop time of 1.46712 on 1 procs for 643 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4485688879 -12.4486280264 -12.4486280264 Force two-norm initial, final = 0.0346914 1.27497e-06 Force max component initial, final = 0.0338407 1.13415e-06 Final line search alpha, max atom move = 1 1.13415e-06 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.392 | 1.392 | 1.392 | 0.0 | 94.88 Neigh | 0.0031476 | 0.0031476 | 0.0031476 | 0.0 | 0.21 Comm | 0.016477 | 0.016477 | 0.016477 | 0.0 | 1.12 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.05464 | | | 3.72 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416172 -12.447659 -12.447659 0.95807892 -0.57601498 -0.69297175 4.1432235 -12.447659 0 416200 -12.447672 -12.447672 -0.09545774 -0.16177032 0.011958713 -0.13656162 -12.447672 0 416300 -12.447673 -12.447673 -0.053461401 -0.075077349 0.0094520317 -0.094758887 -12.447673 0 416400 -12.447673 -12.447673 0.026427773 0.0093865668 0.0089772072 0.060919544 -12.447673 0 416500 -12.447673 -12.447673 0.008646598 0.083489148 0.022757954 -0.080307308 -12.447673 0 416600 -12.447673 -12.447673 0.00063309518 0.00087870236 0.00070898105 0.00031160213 -12.447673 0 416700 -12.447673 -12.447673 0.0010467286 0.00072573508 -0.00067956283 0.0030940136 -12.447673 0 416800 -12.447673 -12.447673 9.3535944e-05 9.5582177e-05 0.00011892092 6.6104734e-05 -12.447673 0 416900 -12.447673 -12.447673 6.4905867e-05 0.00055902623 0.00054883099 -0.00091313961 -12.447673 0 417000 -12.447673 -12.447673 0.00010610543 0.00036095926 0.00033579326 -0.00037843624 -12.447673 0 417050 -12.447673 -12.447673 6.4189823e-05 0.00016917856 0.00017042661 -0.00014703571 -12.447673 0 Loop time of 2.05065 on 1 procs for 878 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 = -12.4476587865 -12.4476734424 -12.4476734424 Force two-norm initial, final = 0.0142644 9.26954e-07 Force max component initial, final = 0.0136164 5.6013e-07 Final line search alpha, max atom move = 1 5.6013e-07 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9488 | 1.9488 | 1.9488 | 0.0 | 95.03 Neigh | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.13 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 1.13 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.07499 | | | 3.66 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 417050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417050 -12.447646 -12.447646 -0.62819986 -0.016725443 -0.99786796 -0.87000618 -12.447646 0 417100 -12.447646 -12.447646 -0.012170769 -0.011886819 -0.0063497132 -0.018275774 -12.447646 0 417200 -12.447646 -12.447646 0.0071796403 0.015525144 0.0026726006 0.0033411765 -12.447646 0 417300 -12.447646 -12.447646 0.00049730518 -0.0008898436 0.00058427386 0.0017974853 -12.447646 0 417400 -12.447646 -12.447646 -0.0011938171 -0.00048915848 -0.0011928243 -0.0018994686 -12.447646 0 417484 -12.447646 -12.447646 1.4126032e-05 1.3478911e-05 1.2048555e-05 1.6850629e-05 -12.447646 0 Loop time of 0.994892 on 1 procs for 434 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4476460684 -12.4476462657 -12.4476462657 Force two-norm initial, final = 0.00435539 1.2058e-07 Force max component initial, final = 0.00327964 5.53815e-08 Final line search alpha, max atom move = 0.5 2.76908e-08 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94539 | 0.94539 | 0.94539 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 1.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.03776 | | | 3.80 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417484 -12.448529 -12.448529 -1.4964757 0.55001473 -0.30479032 -4.7346515 -12.448529 0 417500 -12.44854 -12.44854 -1.4733464 -0.95674199 -2.6768785 -0.78641879 -12.44854 0 417600 -12.448541 -12.448541 0.2806648 0.28486322 0.36471429 0.19241687 -12.448541 0 417700 -12.448542 -12.448542 -0.18144281 -0.24312932 -0.14566268 -0.15553642 -12.448542 0 417800 -12.448542 -12.448542 0.069210394 0.07176542 0.046354137 0.089511627 -12.448542 0 417900 -12.448542 -12.448542 -0.003090441 -0.003243403 -0.0032147778 -0.0028131423 -12.448542 0 418000 -12.448542 -12.448542 0.0027637349 0.0031374607 0.0033867503 0.0017669936 -12.448542 0 418100 -12.448542 -12.448542 -0.002891797 -0.0030093291 -0.0027459524 -0.0029201095 -12.448542 0 418192 -12.448542 -12.448542 -7.345554e-06 -6.2019051e-06 -7.2566607e-06 -8.5780962e-06 -12.448542 0 Loop time of 2.29339 on 1 procs for 708 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4485287773 -12.4485418846 -12.4485418846 Force two-norm initial, final = 0.0159703 1.62051e-07 Force max component initial, final = 0.0155608 2.99081e-08 Final line search alpha, max atom move = 0.5 1.4954e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1985 | 2.1985 | 2.1985 | 0.0 | 95.86 Neigh | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.04 Comm | 0.033751 | 0.033751 | 0.033751 | 0.0 | 1.47 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.04 Other | | 0.0591 | | | 2.58 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 418192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418192 -12.450313 -12.450313 -3.0054374 1.052442 -0.5845526 -9.4842016 -12.450313 0 418200 -12.45035 -12.45035 0.32909176 0.35407562 0.36142108 0.27177857 -12.45035 0 418300 -12.450367 -12.450367 -0.024343728 -0.011056593 -0.003003829 -0.058970763 -12.450367 0 418400 -12.450367 -12.450367 0.039836905 -0.0063420111 0.02268489 0.10316784 -12.450367 0 418500 -12.450367 -12.450367 -0.0059311613 -0.00078054027 0.028628686 -0.04564163 -12.450367 0 418600 -12.450367 -12.450367 -0.0012469875 -0.005243348 0.003526572 -0.0020241865 -12.450367 0 418700 -12.450367 -12.450367 -0.00040806827 -0.0015471699 0.0012962826 -0.00097331744 -12.450367 0 418733 -12.450367 -12.450367 0.00030211722 0.00039930218 0.00045078831 5.6261168e-05 -12.450367 0 Loop time of 1.44787 on 1 procs for 541 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 = -12.4503134455 -12.4503671292 -12.4503671292 Force two-norm initial, final = 0.0319683 1.99055e-06 Force max component initial, final = 0.0311685 1.48127e-06 Final line search alpha, max atom move = 1 1.48127e-06 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 93.95 Neigh | 0.0046649 | 0.0046649 | 0.0046649 | 0.0 | 0.32 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 0.93 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.06862 | | | 4.74 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 418733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418733 -12.453018 -12.453018 -4.4823125 1.5068157 -0.85883725 -14.094916 -12.453018 0 418800 -12.453137 -12.453137 -0.43712888 -0.50775144 0.36029032 -1.1639255 -12.453137 0 418900 -12.453139 -12.453139 -0.054490847 0.07735223 -0.07390204 -0.16692273 -12.453139 0 419000 -12.453139 -12.453139 -0.0033344517 -0.015133918 0.0078021374 -0.0026715741 -12.453139 0 419100 -12.453139 -12.453139 0.002679479 0.024831449 -0.010013054 -0.0067799575 -12.453139 0 419200 -12.453139 -12.453139 -0.0058485165 -0.0038108259 -0.0078509098 -0.0058838139 -12.453139 0 419300 -12.453139 -12.453139 -0.0024799928 -0.0075351311 2.7302831e-05 6.7849795e-05 -12.453139 0 419400 -12.453139 -12.453139 0.0014529033 -0.00018859919 0.0025980558 0.0019492534 -12.453139 0 419500 -12.453139 -12.453139 -0.00010595794 -0.00076701046 0.00020122903 0.00024790762 -12.453139 0 419600 -12.453139 -12.453139 -1.9888235e-05 -4.4486974e-05 2.7163351e-05 -4.2341083e-05 -12.453139 0 419700 -12.453139 -12.453139 3.5507704e-07 2.0944155e-07 4.4688625e-07 4.0890332e-07 -12.453139 0 419797 -12.453139 -12.453139 -2.8780957e-08 -2.2766615e-08 -6.7091514e-08 3.5152589e-09 -12.453139 0 Loop time of 3.31763 on 1 procs for 1064 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4530176007 -12.4531386328 -12.4531386328 Force two-norm initial, final = 0.0474875 2.82191e-10 Force max component initial, final = 0.0463146 2.20416e-10 Final line search alpha, max atom move = 0.5 1.10208e-10 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1381 | 3.1381 | 3.1381 | 0.0 | 94.59 Neigh | 0.0062449 | 0.0062449 | 0.0062449 | 0.0 | 0.19 Comm | 0.027239 | 0.027239 | 0.027239 | 0.0 | 0.82 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.04 Other | | 0.1446 | | | 4.36 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 419797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419797 -12.45666 -12.45666 -5.9228496 1.8950055 -1.1283739 -18.535181 -12.45666 0 419800 -12.456675 -12.456675 1.7636424 -4.5744165 -0.43718125 10.302525 -12.456675 0 419900 -12.456872 -12.456872 0.030351936 0.18737906 -0.081962374 -0.01436088 -12.456872 0 420000 -12.456874 -12.456874 0.017508893 0.10707462 0.016005957 -0.070553896 -12.456874 0 420100 -12.456874 -12.456874 0.016098739 0.036645973 -0.0037291164 0.01537936 -12.456874 0 420200 -12.456874 -12.456874 0.0018431961 0.039589099 -0.012516317 -0.021543194 -12.456874 0 420300 -12.456874 -12.456874 0.0059845402 -0.009810261 0.01310654 0.014657341 -12.456874 0 420400 -12.456874 -12.456874 -0.0019875246 -0.00080016422 -0.0030684949 -0.0020939147 -12.456874 0 420500 -12.456874 -12.456874 -3.9531526e-05 0.00028189287 -3.0502254e-05 -0.0003699852 -12.456874 0 420515 -12.456874 -12.456874 -4.2873024e-06 3.7293227e-06 -6.5127604e-07 -1.5939954e-05 -12.456874 0 Loop time of 1.81265 on 1 procs for 718 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4566603355 -12.4568741194 -12.4568741194 Force two-norm initial, final = 0.062417 6.08274e-07 Force max component initial, final = 0.0608925 1.17734e-07 Final line search alpha, max atom move = 0.5 5.8867e-08 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7193 | 1.7193 | 1.7193 | 0.0 | 94.85 Neigh | 0.013313 | 0.013313 | 0.013313 | 0.0 | 0.73 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 1.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.05 Other | | 0.05903 | | | 3.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 29 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 : 420515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420515 -12.461295 -12.461295 -6.6545671 3.0377029 -1.2224283 -21.778976 -12.461295 0 420600 -12.461598 -12.461598 -0.23775865 -1.1420678 -0.63338191 1.0621737 -12.461598 0 420700 -12.461608 -12.461608 0.0097639367 0.57976295 -0.14603969 -0.40443145 -12.461608 0 420800 -12.461609 -12.461609 0.0042479002 0.23317855 -0.21333503 -0.0070998155 -12.461609 0 420900 -12.46161 -12.46161 -0.0045806809 -0.00053305025 -0.0059625205 -0.0072464719 -12.46161 0 421000 -12.46161 -12.46161 -0.0084754922 0.013541835 -0.005467163 -0.033501149 -12.46161 0 421100 -12.46161 -12.46161 -0.0038569751 -0.0075841707 -0.002513295 -0.0014734597 -12.46161 0 421146 -12.46161 -12.46161 -0.00022554538 4.4483171e-05 -0.00043630308 -0.00028481624 -12.46161 0 Loop time of 1.89478 on 1 procs for 631 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 = -12.4612952455 -12.4616097293 -12.4616097293 Force two-norm initial, final = 0.073717 1.88422e-06 Force max component initial, final = 0.0715298 1.43258e-06 Final line search alpha, max atom move = 1 1.43258e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7415 | 1.7415 | 1.7415 | 0.0 | 91.91 Neigh | 0.030422 | 0.030422 | 0.030422 | 0.0 | 1.61 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.92 Output | 0.015856 | 0.015856 | 0.015856 | 0.0 | 0.84 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.0889 | | | 4.69 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 421146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421146 -12.466854 -12.466854 -8.2642075 2.978429 -1.3874997 -26.383552 -12.466854 0 421200 -12.467285 -12.467285 -0.062098277 0.18095897 0.71245745 -1.0797112 -12.467285 0 421300 -12.467296 -12.467296 -0.26776199 -0.72530116 -0.15759014 0.079605322 -12.467296 0 421400 -12.467303 -12.467303 -0.1418881 -0.25920875 0.12742703 -0.29388256 -12.467303 0 421500 -12.467305 -12.467305 -0.038777739 -0.044490693 -0.041115956 -0.030726567 -12.467305 0 421600 -12.467307 -12.467307 -0.058582286 -0.029764482 -0.0066173803 -0.139365 -12.467307 0 421700 -12.467307 -12.467307 -0.016219126 -0.022675129 -0.038073843 0.012091594 -12.467307 0 421800 -12.467307 -12.467307 -0.001632788 -0.0018259565 0.0010773566 -0.004149764 -12.467307 0 421900 -12.467307 -12.467307 -0.00010378774 0.00011982885 -0.00033667193 -9.4520131e-05 -12.467307 0 422000 -12.467307 -12.467307 -4.1994298e-05 -6.1851404e-05 -2.9590022e-05 -3.4541466e-05 -12.467307 0 422039 -12.467307 -12.467307 1.561618e-05 3.7408107e-05 1.4104513e-05 -4.6640796e-06 -12.467307 0 Loop time of 3.05996 on 1 procs for 893 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4668538848 -12.4673069153 -12.4673069153 Force two-norm initial, final = 0.0888954 1.39988e-07 Force max component initial, final = 0.086626 1.22768e-07 Final line search alpha, max atom move = 1 1.22768e-07 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8353 | 2.8353 | 2.8353 | 0.0 | 92.66 Neigh | 0.011586 | 0.011586 | 0.011586 | 0.0 | 0.38 Comm | 0.066399 | 0.066399 | 0.066399 | 0.0 | 2.17 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.03 Other | | 0.1454 | | | 4.75 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422039 -12.473308 -12.473308 -10.725327 0.97213338 -2.3942204 -30.753895 -12.473308 0 422100 -12.473904 -12.473904 -2.3926351 -2.8828964 -1.7315982 -2.5634108 -12.473904 0 422200 -12.473918 -12.473918 0.020583181 -0.40014059 0.077698492 0.38419163 -12.473918 0 422300 -12.473918 -12.473918 0.066205314 0.050897615 0.083951156 0.063767171 -12.473918 0 422400 -12.473918 -12.473918 0.012183415 0.01620215 0.009388566 0.01095953 -12.473918 0 422500 -12.473918 -12.473918 -0.0048056407 -0.0058520874 -0.0090966157 0.00053178115 -12.473918 0 422599 -12.473918 -12.473918 0.0010110956 0.0010327233 0.00051860863 0.0014819551 -12.473918 0 Loop time of 1.29297 on 1 procs for 560 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4733082097 -12.4739181156 -12.4739181156 Force two-norm initial, final = 0.103116 6.19222e-06 Force max component initial, final = 0.100937 4.86396e-06 Final line search alpha, max atom move = 1 4.86396e-06 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 94.01 Neigh | 0.013475 | 0.013475 | 0.013475 | 0.0 | 1.04 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 1.20 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.05 Other | | 0.04768 | | | 3.69 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 422599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422599 -12.480546 -12.480546 -10.530493 2.196981 -1.9844911 -31.803969 -12.480546 0 422600 -12.480574 -12.480574 4.3987004 7.7466769 6.0028223 -0.55339795 -12.480574 0 422700 -12.481225 -12.481225 0.10129363 -0.1026 -0.17332479 0.57980569 -12.481225 0 422800 -12.48123 -12.48123 0.13368567 0.27565479 0.051240625 0.074161592 -12.48123 0 422900 -12.481232 -12.481232 -0.017257317 -0.10733098 0.022400199 0.033158833 -12.481232 0 423000 -12.481233 -12.481233 0.00010526409 -0.10562754 -0.027979802 0.13392314 -12.481233 0 423100 -12.481233 -12.481233 -0.0074154721 -0.0081019483 -0.010512054 -0.0036324144 -12.481233 0 423200 -12.481233 -12.481233 -2.7046793e-05 8.6995105e-05 5.3467408e-05 -0.00022160289 -12.481233 0 423230 -12.481233 -12.481233 0.00025130623 9.9875176e-05 7.0690444e-05 0.00058335308 -12.481233 0 Loop time of 2.16987 on 1 procs for 631 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 = -12.4805464696 -12.4812327331 -12.4812327331 Force two-norm initial, final = 0.106804 2.75904e-06 Force max component initial, final = 0.104335 1.9138e-06 Final line search alpha, max atom move = 1 1.9138e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0435 | 2.0435 | 2.0435 | 0.0 | 94.17 Neigh | 0.015829 | 0.015829 | 0.015829 | 0.0 | 0.73 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 0.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.78 Other | | 0.0761 | | | 3.51 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 423230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423230 -12.488069 -12.488069 -10.708873 1.7792895 -1.929342 -31.976566 -12.488069 0 423300 -12.48874 -12.48874 0.93043376 0.69755789 1.8197265 0.27401692 -12.48874 0 423400 -12.488766 -12.488766 0.0300199 0.1871213 -0.45374033 0.35667873 -12.488766 0 423500 -12.48877 -12.48877 0.051046334 0.24887035 -0.079710449 -0.016020901 -12.48877 0 423600 -12.488771 -12.488771 -0.021954081 0.049637974 -0.0056484422 -0.10985177 -12.488771 0 423700 -12.488771 -12.488771 0.10400153 0.089878602 0.12565481 0.096471165 -12.488771 0 423800 -12.488771 -12.488771 -0.0088564641 -0.070808494 0.008262128 0.035976973 -12.488771 0 423900 -12.488771 -12.488771 -0.010784799 -0.005121679 -0.0053749202 -0.021857797 -12.488771 0 423983 -12.488771 -12.488771 2.573381e-05 -4.4074048e-05 7.7642407e-05 4.3633072e-05 -12.488771 0 Loop time of 1.59026 on 1 procs for 753 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 = -12.4880686256 -12.4887711746 -12.4887711746 Force two-norm initial, final = 0.107289 5.89184e-07 Force max component initial, final = 0.104853 2.54495e-07 Final line search alpha, max atom move = 1 2.54495e-07 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 93.77 Neigh | 0.020314 | 0.020314 | 0.020314 | 0.0 | 1.28 Comm | 0.019692 | 0.019692 | 0.019692 | 0.0 | 1.24 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.05821 | | | 3.66 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 423983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423983 -12.495202 -12.495202 -9.9266555 1.2940305 -1.762149 -29.311848 -12.495202 0 424000 -12.495708 -12.495708 0.72947651 2.6162612 -2.6421504 2.2143187 -12.495708 0 424100 -12.495795 -12.495795 -0.52805525 -0.24108508 -0.70179298 -0.6412877 -12.495795 0 424200 -12.495797 -12.495797 0.0080244719 0.022633823 -0.026371494 0.027811087 -12.495797 0 424300 -12.495797 -12.495797 0.003563137 0.011620463 0.010989828 -0.01192088 -12.495797 0 424400 -12.495797 -12.495797 0.00039098516 0.0024784883 -0.0030822329 0.0017767 -12.495797 0 424484 -12.495797 -12.495797 -0.00029175144 -0.00052652463 -0.00058063875 0.00023190906 -12.495797 0 Loop time of 1.12144 on 1 procs for 501 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 = -12.4952023916 -12.4957967844 -12.4957967844 Force two-norm initial, final = 0.0982943 2.89683e-06 Force max component initial, final = 0.0960719 1.90245e-06 Final line search alpha, max atom move = 1 1.90245e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 91.27 Neigh | 0.030858 | 0.030858 | 0.030858 | 0.0 | 2.75 Comm | 0.013744 | 0.013744 | 0.013744 | 0.0 | 1.23 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.05264 | | | 4.69 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 424484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424484 -12.50094 -12.50094 -8.4807265 -0.58744104 -1.8865808 -22.968158 -12.50094 0 424500 -12.501249 -12.501249 -3.9765481 -6.5408128 -3.0895494 -2.299282 -12.501249 0 424600 -12.501298 -12.501298 0.33297728 0.45784253 0.2083225 0.33276683 -12.501298 0 424700 -12.5013 -12.5013 0.12897124 0.013229573 0.03559312 0.33809104 -12.5013 0 424800 -12.501301 -12.501301 -0.15526843 -0.24547421 -0.16432162 -0.056009441 -12.501301 0 424900 -12.501301 -12.501301 0.00020312655 -0.0095876108 -0.00095458094 0.011151571 -12.501301 0 425000 -12.501301 -12.501301 -0.00013599052 0.00019763012 -6.4135741e-05 -0.00054146593 -12.501301 0 425100 -12.501301 -12.501301 5.389363e-05 5.9450417e-05 4.7999828e-05 5.4230644e-05 -12.501301 0 425123 -12.501301 -12.501301 -2.6076088e-05 -4.044522e-05 -1.2095332e-05 -2.5687712e-05 -12.501301 0 Loop time of 1.47186 on 1 procs for 639 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 = -12.5009401174 -12.5013012806 -12.5013012806 Force two-norm initial, final = 0.0770891 1.63741e-07 Force max component initial, final = 0.07525 1.32455e-07 Final line search alpha, max atom move = 1 1.32455e-07 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 94.99 Neigh | 0.0087976 | 0.0087976 | 0.0087976 | 0.0 | 0.60 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 1.07 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.04831 | | | 3.28 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 425123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425123 -12.504026 -12.504026 -4.0909232 -0.73783615 0.16324795 -11.698181 -12.504026 0 425200 -12.504116 -12.504116 0.64411699 0.67603653 0.45187753 0.8044369 -12.504116 0 425300 -12.504117 -12.504117 -0.0018176072 -0.01132243 0.030259974 -0.024390366 -12.504117 0 425400 -12.504117 -12.504117 -0.016471208 -0.016663183 -0.0099660673 -0.022784374 -12.504117 0 425500 -12.504117 -12.504117 0.0004834858 -0.0069381097 -0.0019708425 0.01035941 -12.504117 0 425600 -12.504117 -12.504117 -0.00028339904 0.00036831112 -0.00059651905 -0.00062198918 -12.504117 0 425700 -12.504117 -12.504117 1.1644183e-06 -6.5912597e-07 3.5641398e-06 5.8824112e-07 -12.504117 0 425800 -12.504117 -12.504117 -4.0628408e-08 -7.6111271e-08 -6.8441905e-08 2.2667953e-08 -12.504117 0 425828 -12.504117 -12.504117 -4.0366519e-11 5.8660319e-10 9.5859257e-11 -8.03562e-10 -12.504117 0 Loop time of 1.45387 on 1 procs for 705 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5040262471 -12.5041172118 -12.5041172118 Force two-norm initial, final = 0.0392033 8.03543e-11 Force max component initial, final = 0.0383142 1.46416e-11 Final line search alpha, max atom move = 1 1.46416e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3787 | 1.3787 | 1.3787 | 0.0 | 94.83 Neigh | 0.005038 | 0.005038 | 0.005038 | 0.0 | 0.35 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 1.14 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.05 Other | | 0.0528 | | | 3.63 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425828 -12.503624 -12.503624 1.0916043 -0.94211002 1.6481936 2.5687292 -12.503624 0 425900 -12.503628 -12.503628 -0.025208709 0.0078014676 -0.11600936 0.032581763 -12.503628 0 426000 -12.503629 -12.503629 0.013859778 0.030097071 0.0052525803 0.0062296823 -12.503629 0 426100 -12.503629 -12.503629 -0.004289952 -0.0073772594 0.0048598411 -0.010352438 -12.503629 0 426200 -12.503629 -12.503629 0.0032509187 0.0052011649 0.0054902167 -0.00093862544 -12.503629 0 426300 -12.503629 -12.503629 -0.0001288689 3.0568947e-05 0.00010967879 -0.00052685444 -12.503629 0 426322 -12.503629 -12.503629 -9.1933543e-05 -3.885972e-05 0.00019776168 -0.00043470259 -12.503629 0 Loop time of 2.13063 on 1 procs for 494 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 = -12.5036240942 -12.5036285609 -12.5036285609 Force two-norm initial, final = 0.0106096 1.71819e-06 Force max component initial, final = 0.00841193 1.42354e-06 Final line search alpha, max atom move = 1 1.42354e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0304 | 2.0304 | 2.0304 | 0.0 | 95.30 Neigh | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.07 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 1.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.03 Other | | 0.07017 | | | 3.29 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426322 -12.499947 -12.499947 5.5511616 -2.6404448 2.843363 16.450567 -12.499947 0 426400 -12.500105 -12.500105 -0.32209925 -0.44955197 0.19103768 -0.70778345 -12.500105 0 426500 -12.50011 -12.50011 0.16052031 0.38604583 -0.30444925 0.39996437 -12.50011 0 426600 -12.500111 -12.500111 0.21595942 0.11485823 0.24799099 0.28502904 -12.500111 0 426700 -12.500113 -12.500113 -0.10295454 -0.094539942 -0.024272594 -0.19005109 -12.500113 0 426800 -12.500113 -12.500113 0.0013484074 0.014486177 -0.018382605 0.0079416503 -12.500113 0 426900 -12.500113 -12.500113 5.2957371e-05 -1.734438e-05 9.6406658e-05 7.9809834e-05 -12.500113 0 427000 -12.500113 -12.500113 3.6463181e-07 -1.1850033e-06 2.348941e-06 -7.0042269e-08 -12.500113 0 427100 -12.500113 -12.500113 -9.1122298e-08 5.0768567e-09 -1.5509433e-07 -1.2334942e-07 -12.500113 0 427172 -12.500113 -12.500113 7.9040598e-09 9.1199877e-09 7.0159807e-09 7.576211e-09 -12.500113 0 Loop time of 2.3598 on 1 procs for 850 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 = -12.4999472513 -12.5001128555 -12.5001128555 Force two-norm initial, final = 0.0564813 5.08597e-11 Force max component initial, final = 0.0538734 2.9876e-11 Final line search alpha, max atom move = 1 2.9876e-11 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1818 | 2.1818 | 2.1818 | 0.0 | 92.46 Neigh | 0.0046418 | 0.0046418 | 0.0046418 | 0.0 | 0.20 Comm | 0.032757 | 0.032757 | 0.032757 | 0.0 | 1.39 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.04 Other | | 0.1396 | | | 5.91 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 427172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427172 -12.494069 -12.494069 9.1332322 -3.281393 3.7119305 26.969159 -12.494069 0 427200 -12.494451 -12.494451 0.43896101 0.014524623 4.666715 -3.3643566 -12.494451 0 427300 -12.494492 -12.494492 -0.10845276 -0.18953663 -0.21778324 0.081961595 -12.494492 0 427400 -12.494492 -12.494492 -0.0061340944 0.083249752 0.10102152 -0.20267355 -12.494492 0 427500 -12.494492 -12.494492 -0.0040738054 -0.06025642 0.014886309 0.033148695 -12.494492 0 427600 -12.494492 -12.494492 -0.0037731195 0.0085601201 -0.019490061 -0.00038941736 -12.494492 0 427700 -12.494492 -12.494492 0.0069172047 0.0058140646 0.0082821924 0.0066553571 -12.494492 0 427800 -12.494492 -12.494492 -0.00022055071 -0.00078164491 0.00053584907 -0.00041585628 -12.494492 0 427876 -12.494492 -12.494492 1.0094519e-05 -2.8412417e-05 5.9791149e-05 -1.0951743e-06 -12.494492 0 Loop time of 1.51964 on 1 procs for 704 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4940694204 -12.4944919463 -12.4944919463 Force two-norm initial, final = 0.0916604 3.93377e-07 Force max component initial, final = 0.088337 1.9589e-07 Final line search alpha, max atom move = 0.5 9.79448e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 93.68 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 0.85 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 1.16 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Other | | 0.06457 | | | 4.25 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 427876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427876 -12.487277 -12.487277 11.322136 -2.7583435 4.0458416 32.678909 -12.487277 0 427900 -12.487807 -12.487807 1.109493 -0.13280455 1.9945309 1.4667527 -12.487807 0 428000 -12.487872 -12.487872 0.035657032 -0.018320043 0.05936626 0.065924878 -12.487872 0 428100 -12.487874 -12.487874 0.18014975 0.19742428 -0.034488137 0.37751309 -12.487874 0 428200 -12.487875 -12.487875 -0.0040857444 -0.036207116 -0.010814604 0.034764487 -12.487875 0 428300 -12.487875 -12.487875 0.0029429533 0.021855856 0.0098025672 -0.022829563 -12.487875 0 428400 -12.487875 -12.487875 -0.012950627 -0.015550678 -0.0079866963 -0.015314508 -12.487875 0 428500 -12.487875 -12.487875 -0.00060948757 -0.0008215286 -0.0018723478 0.00086541364 -12.487875 0 428533 -12.487875 -12.487875 0.00038131714 -0.00033073772 -3.9007118e-05 0.0015136962 -12.487875 0 Loop time of 1.83386 on 1 procs for 657 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 = -12.4872774287 -12.487875105 -12.487875105 Force two-norm initial, final = 0.110472 5.23747e-06 Force max component initial, final = 0.107072 4.95935e-06 Final line search alpha, max atom move = 1 4.95935e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7288 | 1.7288 | 1.7288 | 0.0 | 94.27 Neigh | 0.012356 | 0.012356 | 0.012356 | 0.0 | 0.67 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 0.93 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.04 Other | | 0.07479 | | | 4.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 428533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428533 -12.483498 -12.483498 6.7661419 1.5339399 -1.0141013 19.778587 -12.483498 0 428600 -12.483718 -12.483718 -0.45137625 -0.82573461 -0.34111345 -0.18728067 -12.483718 0 428700 -12.483721 -12.483721 -0.018046203 -0.038415656 -0.024092265 0.0083693107 -12.483721 0 428800 -12.483721 -12.483721 0.0053308766 0.026071947 0.032589127 -0.042668444 -12.483721 0 428900 -12.483721 -12.483721 -0.025325835 -0.0014723263 0.022206131 -0.096711308 -12.483721 0 429000 -12.483721 -12.483721 -0.0018748406 -0.0096252818 -0.0030487613 0.0070495213 -12.483721 0 429100 -12.483721 -12.483721 -0.00090667338 -0.00024610707 -0.00065420216 -0.0018197109 -12.483721 0 429200 -12.483721 -12.483721 -7.9576995e-06 -4.8499985e-05 -1.2899876e-05 3.7526763e-05 -12.483721 0 429215 -12.483721 -12.483721 0.00016237444 0.00027543123 0.00022583065 -1.4138572e-05 -12.483721 0 Loop time of 1.78115 on 1 procs for 682 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 = -12.4834975381 -12.483721497 -12.483721497 Force two-norm initial, final = 0.0664173 1.17129e-06 Force max component initial, final = 0.0648296 9.0303e-07 Final line search alpha, max atom move = 1 9.0303e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6985 | 1.6985 | 1.6985 | 0.0 | 95.36 Neigh | 0.0065391 | 0.0065391 | 0.0065391 | 0.0 | 0.37 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 1.01 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.04 Other | | 0.0572 | | | 3.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 429215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429215 -12.476168 -12.476168 11.726403 -3.3458809 3.2506023 35.274488 -12.476168 0 429300 -12.476837 -12.476837 0.12595613 0.033100713 0.14890789 0.19585978 -12.476837 0 429400 -12.476841 -12.476841 0.014671595 0.040532816 -0.014871682 0.01835365 -12.476841 0 429500 -12.476841 -12.476841 -0.12565169 -0.15131562 -0.20179208 -0.023847356 -12.476841 0 429600 -12.476841 -12.476841 0.02195194 0.030383875 0.032943173 0.0025287724 -12.476841 0 429700 -12.476841 -12.476841 0.00018114305 5.8771788e-05 5.1345852e-06 0.00047952278 -12.476841 0 429800 -12.476841 -12.476841 -0.00016145496 -0.00031972099 -0.00015437472 -1.0269157e-05 -12.476841 0 429900 -12.476841 -12.476841 -5.6796897e-07 1.2087471e-06 -4.070215e-07 -2.5056325e-06 -12.476841 0 429902 -12.476841 -12.476841 2.1490456e-06 1.5064581e-06 3.4028406e-06 1.537838e-06 -12.476841 0 Loop time of 1.7053 on 1 procs for 687 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 = -12.4761679968 -12.4768408604 -12.4768408604 Force two-norm initial, final = 0.118957 1.36228e-08 Force max component initial, final = 0.115651 1.11606e-08 Final line search alpha, max atom move = 1 1.11606e-08 Iterations, force evaluations = 687 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 94.02 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 0.69 Comm | 0.033518 | 0.033518 | 0.033518 | 0.0 | 1.97 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.04 Other | | 0.05571 | | | 3.27 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429902 -12.46997 -12.46997 10.772675 -3.2614952 2.933707 32.645812 -12.46997 0 430000 -12.470539 -12.470539 0.96885065 0.55442965 1.1027567 1.2493657 -12.470539 0 430100 -12.470545 -12.470545 0.12499009 -0.098236744 0.15908385 0.31412317 -12.470545 0 430200 -12.470545 -12.470545 0.00099364513 0.10121432 -0.14919296 0.050959577 -12.470545 0 430300 -12.470545 -12.470545 -0.00015760422 0.008098205 0.0020892493 -0.010660267 -12.470545 0 430400 -12.470545 -12.470545 -0.0010534129 -0.0062295963 -0.0064216561 0.0094910139 -12.470545 0 430500 -12.470545 -12.470545 0.00084751145 -0.00022255255 0.0014050384 0.0013600485 -12.470545 0 430600 -12.470545 -12.470545 0.00025592561 0.00024803862 -1.0443529e-05 0.00053018175 -12.470545 0 430700 -12.470545 -12.470545 0.00025332714 0.0007010977 -0.0003241011 0.00038298481 -12.470545 0 430800 -12.470545 -12.470545 5.0179185e-06 1.2978977e-05 -4.1874267e-06 6.2622051e-06 -12.470545 0 430900 -12.470545 -12.470545 -9.5159233e-06 1.668916e-06 -1.3548931e-05 -1.6667755e-05 -12.470545 0 430969 -12.470545 -12.470545 4.0510321e-09 -1.685845e-08 3.2742027e-08 -3.7304807e-09 -12.470545 0 Loop time of 2.89075 on 1 procs for 1067 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4699698864 -12.4705452369 -12.4705452369 Force two-norm initial, final = 0.110117 3.6431e-09 Force max component initial, final = 0.107078 7.20169e-10 Final line search alpha, max atom move = 0.5 3.60085e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.725 | 2.725 | 2.725 | 0.0 | 94.27 Neigh | 0.0090857 | 0.0090857 | 0.0090857 | 0.0 | 0.31 Comm | 0.045732 | 0.045732 | 0.045732 | 0.0 | 1.58 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.04 Other | | 0.1096 | | | 3.79 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 430969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430969 -12.464707 -12.464707 9.6400877 -3.57948 3.1984214 29.301322 -12.464707 0 431000 -12.46512 -12.46512 3.9141078 7.5865333 1.2913035 2.8644868 -12.46512 0 431100 -12.465154 -12.465154 0.012752256 0.045083608 0.035032271 -0.041859109 -12.465154 0 431200 -12.465154 -12.465154 -0.082722032 -0.081948629 -0.062843196 -0.10337427 -12.465154 0 431300 -12.465154 -12.465154 -0.0065322501 -0.020820611 -0.036235149 0.037459009 -12.465154 0 431400 -12.465154 -12.465154 0.0026562742 0.016699258 0.0039678118 -0.012698247 -12.465154 0 431500 -12.465154 -12.465154 0.021638239 0.042429627 0.026058651 -0.0035735595 -12.465154 0 431600 -12.465154 -12.465154 0.00011540952 5.2837085e-05 0.00011672042 0.00017667105 -12.465154 0 431619 -12.465154 -12.465154 0.00046227552 0.00044729257 0.0006492813 0.0002902527 -12.465154 0 Loop time of 1.77458 on 1 procs for 650 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 = -12.4647065301 -12.465154492 -12.465154492 Force two-norm initial, final = 0.0991577 2.76429e-06 Force max component initial, final = 0.0961474 2.13118e-06 Final line search alpha, max atom move = 1 2.13118e-06 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6874 | 1.6874 | 1.6874 | 0.0 | 95.09 Neigh | 0.0069213 | 0.0069213 | 0.0069213 | 0.0 | 0.39 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 0.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.04 Other | | 0.06389 | | | 3.60 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 431619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431619 -12.460454 -12.460454 8.2878238 -2.0363564 2.461569 24.438259 -12.460454 0 431700 -12.460763 -12.460763 0.43985617 -0.18456551 0.63278251 0.8713515 -12.460763 0 431800 -12.460764 -12.460764 0.082343625 0.022078996 0.31656941 -0.091617535 -12.460764 0 431900 -12.460765 -12.460765 0.022203959 -0.062919659 0.18732591 -0.057794376 -12.460765 0 432000 -12.460767 -12.460767 0.11114639 -0.06067827 0.34345164 0.05066579 -12.460767 0 432100 -12.460767 -12.460767 0.0079463943 0.027732097 -0.026251058 0.022358144 -12.460767 0 432200 -12.460767 -12.460767 0.0011514346 -0.00027477685 -0.0033734104 0.0071024912 -12.460767 0 432291 -12.460767 -12.460767 -9.804334e-05 0.00026160012 -0.00059791092 4.2180776e-05 -12.460767 0 Loop time of 1.99319 on 1 procs for 672 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 = -12.4604542582 -12.4607668779 -12.4607668779 Force two-norm initial, final = 0.0823123 3.1693e-06 Force max component initial, final = 0.0802197 1.96324e-06 Final line search alpha, max atom move = 1 1.96324e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8973 | 1.8973 | 1.8973 | 0.0 | 95.19 Neigh | 0.0094151 | 0.0094151 | 0.0094151 | 0.0 | 0.47 Comm | 0.023249 | 0.023249 | 0.023249 | 0.0 | 1.17 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.04 Other | | 0.0624 | | | 3.13 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 432291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432291 -12.45717 -12.45717 5.8780193 -2.0468739 1.4821212 18.19881 -12.45717 0 432300 -12.457302 -12.457302 8.0022475 13.586179 1.833196 8.5873674 -12.457302 0 432400 -12.457351 -12.457351 -0.12646113 -0.39708791 -0.16849875 0.18620326 -12.457351 0 432500 -12.457352 -12.457352 -0.068767014 -0.13656089 0.02803457 -0.09777472 -12.457352 0 432600 -12.457352 -12.457352 -0.074842456 0.020596999 -0.12625378 -0.11887059 -12.457352 0 432700 -12.457352 -12.457352 -0.00045317558 -0.00074807342 -0.013523161 0.012911708 -12.457352 0 432800 -12.457352 -12.457352 -7.8623478e-05 0.00013970727 -0.00013978808 -0.00023578962 -12.457352 0 432900 -12.457352 -12.457352 1.0112024e-06 -6.2702297e-07 1.346634e-06 2.3139963e-06 -12.457352 0 432997 -12.457352 -12.457352 2.0836812e-10 -7.0971263e-10 4.6434916e-10 8.7046782e-10 -12.457352 0 Loop time of 2.01962 on 1 procs for 706 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4571701196 -12.4573523542 -12.4573523542 Force two-norm initial, final = 0.061427 1.51372e-10 Force max component initial, final = 0.0597578 3.62102e-11 Final line search alpha, max atom move = 0.5 1.81051e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9174 | 1.9174 | 1.9174 | 0.0 | 94.94 Neigh | 0.0072365 | 0.0072365 | 0.0072365 | 0.0 | 0.36 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.89 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.07613 | | | 3.77 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 432997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432997 -12.454834 -12.454834 3.4816201 -1.9890442 0.50818978 11.925715 -12.454834 0 433000 -12.45484 -12.45484 2.6458081 1.2391184 0.69455339 6.0037524 -12.45484 0 433100 -12.454919 -12.454919 -0.01588734 -0.13368 0.040228969 0.045789016 -12.454919 0 433200 -12.454919 -12.454919 0.026927175 0.048461971 0.0079116756 0.024407877 -12.454919 0 433300 -12.454919 -12.454919 -0.00036123089 -0.0012478721 0.00073977677 -0.00057559738 -12.454919 0 433352 -12.454919 -12.454919 3.5501504e-09 -2.8631243e-07 5.018353e-07 -2.0487242e-07 -12.454919 0 Loop time of 1.31562 on 1 procs for 355 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4548336255 -12.4549193282 -12.4549193282 Force two-norm initial, final = 0.0405413 3.82554e-08 Force max component initial, final = 0.0391688 8.48149e-09 Final line search alpha, max atom move = 0.5 4.24074e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 94.22 Neigh | 0.0039432 | 0.0039432 | 0.0039432 | 0.0 | 0.30 Comm | 0.0091631 | 0.0091631 | 0.0091631 | 0.0 | 0.70 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.03 Other | | 0.06248 | | | 4.75 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 433352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433352 -12.453435 -12.453435 2.4794414 -0.88635314 0.5957173 7.72896 -12.453435 0 433400 -12.453468 -12.453468 0.033889442 0.48363697 -0.765739 0.38377035 -12.453468 0 433500 -12.453469 -12.453469 0.00096799205 0.0027527814 -0.0031278915 0.0032790862 -12.453469 0 433600 -12.453469 -12.453469 -0.0025224674 0.0037366402 -0.0036944134 -0.0076096291 -12.453469 0 433608 -12.453469 -12.453469 2.2338689e-05 -0.00022476071 -4.2231523e-05 0.0003340083 -12.453469 0 Loop time of 0.482276 on 1 procs for 256 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 = -12.4534351385 -12.4534689697 -12.4534689697 Force two-norm initial, final = 0.0260884 2.20844e-06 Force max component initial, final = 0.0253888 1.09718e-06 Final line search alpha, max atom move = 1 1.09718e-06 Iterations, force evaluations = 256 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45285 | 0.45285 | 0.45285 | 0.0 | 93.90 Neigh | 0.0036435 | 0.0036435 | 0.0036435 | 0.0 | 0.76 Comm | 0.0063057 | 0.0063057 | 0.0063057 | 0.0 | 1.31 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.06 Other | | 0.01914 | | | 3.97 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 433608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433608 -12.452963 -12.452963 0.84599291 -0.28593509 0.19182406 2.6320898 -12.452963 0 433700 -12.452967 -12.452967 0.00089770498 0.00028162637 0.0024619936 -5.0505026e-05 -12.452967 0 433800 -12.452967 -12.452967 -0.00041080281 -0.00029566694 -0.00061035641 -0.00032638509 -12.452967 0 433900 -12.452967 -12.452967 9.5341971e-06 -1.360002e-05 1.7059795e-05 2.5142816e-05 -12.452967 0 433963 -12.452967 -12.452967 -1.2135669e-08 2.5429381e-09 -1.8799223e-08 -2.0150722e-08 -12.452967 0 Loop time of 0.718851 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.452963081 -12.4529670652 -12.4529670652 Force two-norm initial, final = 0.00887629 1.28526e-08 Force max component initial, final = 0.00864705 2.42792e-09 Final line search alpha, max atom move = 0.5 1.21396e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68104 | 0.68104 | 0.68104 | 0.0 | 94.74 Neigh | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.26 Comm | 0.0083938 | 0.0083938 | 0.0083938 | 0.0 | 1.17 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.05 Other | | 0.02715 | | | 3.78 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 433963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433963 -12.453406 -12.453406 -0.74381735 0.30241516 -0.19753166 -2.3363356 -12.453406 0 434000 -12.453409 -12.453409 0.012847878 0.025400883 0.027291773 -0.014149021 -12.453409 0 434100 -12.453409 -12.453409 -0.0093180032 -0.0035869541 0.0020943674 -0.026461423 -12.453409 0 434200 -12.453409 -12.453409 0.0020170102 0.0074546827 0.0082165992 -0.0096202514 -12.453409 0 434300 -12.453409 -12.453409 0.0059059757 0.0091885382 0.0061742739 0.0023551149 -12.453409 0 434400 -12.453409 -12.453409 -8.1533004e-05 -0.00079538248 -0.00088687051 0.001437654 -12.453409 0 434500 -12.453409 -12.453409 -1.8013158e-05 0.00010458682 0.00010162056 -0.00026024685 -12.453409 0 434600 -12.453409 -12.453409 -2.960666e-06 -1.3563477e-05 -7.3686e-06 1.2050079e-05 -12.453409 0 434669 -12.453409 -12.453409 -4.0499616e-10 2.5428274e-08 -2.2824321e-08 -3.8189412e-09 -12.453409 0 Loop time of 1.64022 on 1 procs for 706 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4534061039 -12.4534092987 -12.4534092987 Force two-norm initial, final = 0.00790385 5.43655e-09 Force max component initial, final = 0.00767571 1.26609e-09 Final line search alpha, max atom move = 0.5 6.33044e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 95.50 Neigh | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.05 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 1.04 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.05 Other | | 0.05498 | | | 3.35 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 434669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434669 -12.454769 -12.454769 -2.2929236 0.8644807 -0.5767273 -7.1665243 -12.454769 0 434700 -12.454797 -12.454797 0.11157869 0.053409421 0.20246079 0.078865851 -12.454797 0 434800 -12.454799 -12.454799 0.0026098858 -0.0043661327 0.0013309918 0.010864798 -12.454799 0 434900 -12.454799 -12.454799 0.0029316003 0.0075843844 0.0022060309 -0.00099561436 -12.454799 0 435000 -12.454799 -12.454799 0.00066531561 0.0015928443 -0.0035497131 0.0039528157 -12.454799 0 435100 -12.454799 -12.454799 -0.0002523638 -0.00013651363 -0.000411184 -0.00020939377 -12.454799 0 435200 -12.454799 -12.454799 -5.5493606e-05 -0.00010280657 -1.3051355e-05 -5.0622892e-05 -12.454799 0 435300 -12.454799 -12.454799 -2.533609e-06 -3.2404382e-07 -6.1551367e-06 -1.1216465e-06 -12.454799 0 435375 -12.454799 -12.454799 -1.3930934e-08 -3.1208414e-08 -2.2450625e-08 1.1866236e-08 -12.454799 0 Loop time of 1.5446 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4547685047 -12.4547991611 -12.4547991611 Force two-norm initial, final = 0.0242121 1.4194e-08 Force max component initial, final = 0.0235439 3.41711e-09 Final line search alpha, max atom move = 0.5 1.70855e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 94.37 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.14 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 1.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.05353 | | | 3.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 435375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435375 -12.457061 -12.457061 -3.8022715 1.3878113 -0.94935442 -11.845271 -12.457061 0 435400 -12.457139 -12.457139 -0.80910382 -1.0095102 -0.84406561 -0.57373562 -12.457139 0 435500 -12.457149 -12.457149 -0.24856483 -0.075651301 -0.4663021 -0.2037411 -12.457149 0 435600 -12.45715 -12.45715 0.16906221 0.054194244 0.2091509 0.24384148 -12.45715 0 435700 -12.45715 -12.45715 -0.015756139 -0.032213297 0.1414283 -0.15648342 -12.45715 0 435800 -12.45715 -12.45715 -0.0012487174 0.0064807423 -0.0042538503 -0.0059730442 -12.45715 0 435900 -12.45715 -12.45715 1.5658058e-05 4.255686e-05 2.0319962e-05 -1.5902646e-05 -12.45715 0 435944 -12.45715 -12.45715 1.0453925e-05 1.8063176e-05 7.041113e-06 6.2574866e-06 -12.45715 0 Loop time of 1.62564 on 1 procs for 569 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 = -12.4570608619 -12.4571504213 -12.4571504213 Force two-norm initial, final = 0.0400024 7.56461e-08 Force max component initial, final = 0.0389108 5.93231e-08 Final line search alpha, max atom move = 1 5.93231e-08 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.547 | 1.547 | 1.547 | 0.0 | 95.16 Neigh | 0.005434 | 0.005434 | 0.005434 | 0.0 | 0.33 Comm | 0.014365 | 0.014365 | 0.014365 | 0.0 | 0.88 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.04 Other | | 0.0581 | | | 3.57 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 435944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435944 -12.460316 -12.460316 -5.2844011 1.8694146 -1.3293734 -16.393245 -12.460316 0 436000 -12.460479 -12.460479 -0.61862841 -1.5804048 -1.0899117 0.81443129 -12.460479 0 436100 -12.460482 -12.460482 -0.023596628 0.11684132 -0.061030067 -0.12660114 -12.460482 0 436200 -12.460482 -12.460482 -0.029913903 -0.024450369 -0.013527023 -0.051764317 -12.460482 0 436300 -12.460482 -12.460482 -0.00014659429 0.0008302319 0.00056435181 -0.0018343666 -12.460482 0 436335 -12.460482 -12.460482 8.9783991e-05 0.00010455129 7.3498317e-05 9.130237e-05 -12.460482 0 Loop time of 0.758299 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4603157241 -12.4604822905 -12.4604822905 Force two-norm initial, final = 0.0553441 7.59883e-07 Force max component initial, final = 0.0538401 3.43285e-07 Final line search alpha, max atom move = 0.5 1.71643e-07 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71115 | 0.71115 | 0.71115 | 0.0 | 93.78 Neigh | 0.0074701 | 0.0074701 | 0.0074701 | 0.0 | 0.99 Comm | 0.01007 | 0.01007 | 0.01007 | 0.0 | 1.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.05 Other | | 0.02916 | | | 3.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 436335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436335 -12.464539 -12.464539 -6.0211799 3.1132958 -1.5071645 -19.669671 -12.464539 0 436400 -12.464791 -12.464791 0.45713632 0.59070469 0.38133048 0.39937378 -12.464791 0 436500 -12.464795 -12.464795 0.016694483 0.0047799478 0.0014900166 0.043813486 -12.464795 0 436600 -12.464795 -12.464795 0.014597309 -0.015734604 0.061365497 -0.0018389664 -12.464795 0 436700 -12.464795 -12.464795 -0.027497188 -0.0055730781 -0.0027392248 -0.074179261 -12.464795 0 436800 -12.464795 -12.464795 0.0011766725 0.0041187173 0.0031602977 -0.0037489975 -12.464795 0 436898 -12.464795 -12.464795 -0.0016856495 -0.0017477667 -0.0020682583 -0.0012409235 -12.464795 0 Loop time of 1.40952 on 1 procs for 563 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 = -12.4645387169 -12.4647954924 -12.4647954924 Force two-norm initial, final = 0.0668463 1.00679e-05 Force max component initial, final = 0.0645856 6.78951e-06 Final line search alpha, max atom move = 1 6.78951e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 92.88 Neigh | 0.0070691 | 0.0070691 | 0.0070691 | 0.0 | 0.50 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 1.11 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.0769 | | | 5.46 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 436898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436898 -12.469694 -12.469694 -7.6486994 3.166646 -1.7874297 -24.325315 -12.469694 0 436900 -12.469713 -12.469713 -2.3671674 -3.0940479 -3.1117361 -0.89571823 -12.469713 0 437000 -12.470076 -12.470076 0.092550248 0.047106807 0.13690807 0.093635867 -12.470076 0 437100 -12.470077 -12.470077 -0.049093881 -0.041652308 -0.051389435 -0.054239902 -12.470077 0 437200 -12.470077 -12.470077 -0.022465061 -0.020533851 -0.013245029 -0.033616304 -12.470077 0 437300 -12.470077 -12.470077 0.00036793266 -0.00041772241 -0.00055306294 0.0020745833 -12.470077 0 437400 -12.470077 -12.470077 -1.6369415e-05 -6.884654e-05 1.5428208e-05 4.3100863e-06 -12.470077 0 437402 -12.470077 -12.470077 0.00024380005 0.00067407889 6.419066e-05 -6.8693946e-06 -12.470077 0 Loop time of 1.04704 on 1 procs for 504 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 = -12.4696936035 -12.470076922 -12.470076922 Force two-norm initial, final = 0.0822238 2.23157e-06 Force max component initial, final = 0.0798505 2.21183e-06 Final line search alpha, max atom move = 1 2.21183e-06 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98207 | 0.98207 | 0.98207 | 0.0 | 93.79 Neigh | 0.011247 | 0.011247 | 0.011247 | 0.0 | 1.07 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 1.25 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.03995 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437402 -12.475732 -12.475732 -9.4270483 2.3370578 -2.9018728 -27.71633 -12.475732 0 437500 -12.476237 -12.476237 -0.36817509 0.057924465 -0.1200328 -1.0424169 -12.476237 0 437600 -12.476243 -12.476243 -0.27065785 -0.023457013 -0.52504024 -0.26347631 -12.476243 0 437700 -12.476246 -12.476246 -0.21807619 -0.10160737 -0.27315935 -0.27946185 -12.476246 0 437800 -12.476253 -12.476253 0.0031505254 -0.20676914 0.028498869 0.18772185 -12.476253 0 437900 -12.476253 -12.476253 0.0010354199 -0.00024681221 0.00012777109 0.0032253008 -12.476253 0 437961 -12.476253 -12.476253 -0.00050886758 -0.0011303849 -0.00043659443 4.037654e-05 -12.476253 0 Loop time of 1.30374 on 1 procs for 559 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 = -12.4757318689 -12.4762531626 -12.4762531626 Force two-norm initial, final = 0.0934994 4.27439e-06 Force max component initial, final = 0.0909508 3.70753e-06 Final line search alpha, max atom move = 1 3.70753e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 94.43 Neigh | 0.014067 | 0.014067 | 0.014067 | 0.0 | 1.08 Comm | 0.014398 | 0.014398 | 0.014398 | 0.0 | 1.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.05 Other | | 0.04347 | | | 3.33 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 437961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437961 -12.482508 -12.482508 -9.8827299 2.7411554 -2.6481494 -29.741196 -12.482508 0 438000 -12.483055 -12.483055 -1.1724719 -0.12993913 3.3496383 -6.737115 -12.483055 0 438100 -12.483096 -12.483096 -0.45840167 0.35883673 -0.58519411 -1.1488476 -12.483096 0 438200 -12.483101 -12.483101 -0.22684148 -0.18165417 -0.1203204 -0.37854986 -12.483101 0 438300 -12.483102 -12.483102 -0.15034185 -0.070008548 -0.088044562 -0.29297244 -12.483102 0 438400 -12.483103 -12.483103 0.009741237 0.0055918222 0.027327916 -0.0036960275 -12.483103 0 438500 -12.483103 -12.483103 0.0068780754 0.034869005 0.029467045 -0.043701824 -12.483103 0 438600 -12.483103 -12.483103 0.0085603218 -0.005990129 0.015274935 0.01639616 -12.483103 0 438700 -12.483103 -12.483103 0.00097596939 -0.00066315678 0.0038335908 -0.00024252583 -12.483103 0 438800 -12.483103 -12.483103 -7.5808367e-05 -8.3061445e-05 -1.7641557e-05 -0.0001267221 -12.483103 0 438900 -12.483103 -12.483103 3.0218217e-06 1.2822579e-06 1.0124551e-05 -2.3413436e-06 -12.483103 0 438995 -12.483103 -12.483103 -1.1506418e-07 -4.3845662e-08 -9.4630187e-08 -2.067167e-07 -12.483103 0 Loop time of 2.08985 on 1 procs for 1034 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 = -12.4825080937 -12.4831031777 -12.4831031777 Force two-norm initial, final = 0.100245 8.22898e-10 Force max component initial, final = 0.0975534 6.78078e-10 Final line search alpha, max atom move = 1 6.78078e-10 Iterations, force evaluations = 1034 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9688 | 1.9688 | 1.9688 | 0.0 | 94.21 Neigh | 0.01716 | 0.01716 | 0.01716 | 0.0 | 0.82 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 1.21 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.05 Other | | 0.07752 | | | 3.71 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 438995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438995 -12.489528 -12.489528 -10.6921 1.6471697 -3.5996541 -30.123817 -12.489528 0 439000 -12.489907 -12.489907 8.6525749 16.400217 23.955932 -14.398424 -12.489907 0 439100 -12.490141 -12.490141 -0.61202923 -0.24277651 -0.6633855 -0.92992568 -12.490141 0 439200 -12.490148 -12.490148 0.11518534 0.090804619 -0.22813308 0.48288447 -12.490148 0 439300 -12.490148 -12.490148 0.013735633 0.061262703 0.010411085 -0.03046689 -12.490148 0 439400 -12.490148 -12.490148 -0.013352931 -0.0064692538 0.036436354 -0.070025894 -12.490148 0 439500 -12.490148 -12.490148 -0.00018308493 -0.00061024965 -7.8463122e-05 0.00013945797 -12.490148 0 439600 -12.490148 -12.490148 9.2511729e-05 0.00011139516 0.00019963474 -3.3494708e-05 -12.490148 0 439611 -12.490148 -12.490148 -6.488487e-05 0.00010352359 -0.00010867752 -0.00018950068 -12.490148 0 Loop time of 1.61263 on 1 procs for 616 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4895277852 -12.490148136 -12.490148136 Force two-norm initial, final = 0.10158 7.95242e-07 Force max component initial, final = 0.0987669 6.21339e-07 Final line search alpha, max atom move = 1 6.21339e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 92.87 Neigh | 0.017201 | 0.017201 | 0.017201 | 0.0 | 1.07 Comm | 0.016002 | 0.016002 | 0.016002 | 0.0 | 0.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.04 Other | | 0.08106 | | | 5.03 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 439611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439611 -12.496092 -12.496092 -9.164495 2.2383594 -2.5978806 -27.133964 -12.496092 0 439700 -12.496588 -12.496588 0.22290598 -1.1815767 0.5058199 1.3444747 -12.496588 0 439800 -12.496599 -12.496599 0.028129579 0.009215826 0.022509367 0.052663545 -12.496599 0 439900 -12.496599 -12.496599 0.027198424 0.0088718028 -0.028003549 0.10072702 -12.496599 0 440000 -12.4966 -12.4966 0.0104561 -0.00074176936 0.0077016864 0.024408381 -12.4966 0 440100 -12.4966 -12.4966 0.0012023688 0.0014938946 0.004390455 -0.002277243 -12.4966 0 440200 -12.4966 -12.4966 0.00056901379 -0.0010078957 0.0004272103 0.0022877268 -12.4966 0 440300 -12.4966 -12.4966 2.3674978e-05 8.6599578e-05 -2.7773035e-05 1.219839e-05 -12.4966 0 440317 -12.4966 -12.4966 -2.9730103e-08 -1.0566497e-06 1.5588762e-06 -5.9141684e-07 -12.4966 0 Loop time of 1.48619 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4960920499 -12.4965996274 -12.4965996274 Force two-norm initial, final = 0.0914479 1.61506e-07 Force max component initial, final = 0.0889254 3.07488e-08 Final line search alpha, max atom move = 0.5 1.53744e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3918 | 1.3918 | 1.3918 | 0.0 | 93.65 Neigh | 0.015216 | 0.015216 | 0.015216 | 0.0 | 1.02 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 1.30 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.059 | | | 3.97 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 440317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440317 -12.501209 -12.501209 -6.9751751 1.8050358 -2.2401639 -20.490397 -12.501209 0 440400 -12.50149 -12.50149 -0.31315094 -0.92555071 -0.76237028 0.74846817 -12.50149 0 440500 -12.501495 -12.501495 -0.0517474 0.00052686117 -0.1282131 -0.027555965 -12.501495 0 440600 -12.501495 -12.501495 -0.046611718 0.0019789229 -0.086716162 -0.055097915 -12.501495 0 440700 -12.501496 -12.501496 0.11752089 0.055319169 0.17509066 0.12215284 -12.501496 0 440800 -12.501496 -12.501496 0.0015829842 0.0028341194 0.0028542207 -0.00093938755 -12.501496 0 440900 -12.501496 -12.501496 -2.10386e-05 0.00049290021 2.2258e-05 -0.00057827402 -12.501496 0 440991 -12.501496 -12.501496 7.2256583e-05 9.502682e-05 0.00011974656 1.9963712e-06 -12.501496 0 Loop time of 1.6343 on 1 procs for 674 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 = -12.5012093226 -12.5014960418 -12.5014960418 Force two-norm initial, final = 0.0691773 6.22693e-07 Force max component initial, final = 0.0671282 3.92221e-07 Final line search alpha, max atom move = 1 3.92221e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5505 | 1.5505 | 1.5505 | 0.0 | 94.87 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.67 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 1.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.04 Other | | 0.05466 | | | 3.34 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 440991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440991 -12.503676 -12.503676 -3.5565341 0.018738543 -1.1925522 -9.4957887 -12.503676 0 441000 -12.503716 -12.503716 1.1613703 -0.32147711 4.0290792 -0.22349131 -12.503716 0 441100 -12.503733 -12.503733 -0.087937078 -0.36185667 0.035089085 0.062956356 -12.503733 0 441200 -12.503735 -12.503735 -0.090531542 -0.095081351 0.033306294 -0.20981957 -12.503735 0 441300 -12.503735 -12.503735 0.0038265953 0.097696117 -0.023307804 -0.062908527 -12.503735 0 441400 -12.503735 -12.503735 0.026079295 0.021148548 0.0080937508 0.048995586 -12.503735 0 441500 -12.503735 -12.503735 -0.00060542239 -0.0004258362 -0.00021235672 -0.0011780743 -12.503735 0 441525 -12.503735 -12.503735 1.4380127e-06 0.00018383006 3.470186e-05 -0.00021421788 -12.503735 0 Loop time of 1.24643 on 1 procs for 534 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 = -12.5036755735 -12.5037351138 -12.5037351138 Force two-norm initial, final = 0.0319968 9.35462e-07 Force max component initial, final = 0.0311007 7.01623e-07 Final line search alpha, max atom move = 1 7.01623e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 94.98 Neigh | 0.0050559 | 0.0050559 | 0.0050559 | 0.0 | 0.41 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 1.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.04331 | | | 3.47 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 441525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441525 -12.502651 -12.502651 1.6853822 -0.087535487 0.21614195 4.9275403 -12.502651 0 441600 -12.502666 -12.502666 -0.05368981 0.047674978 -0.16602708 -0.042717331 -12.502666 0 441700 -12.502667 -12.502667 0.17466276 0.27272026 0.18280852 0.068459506 -12.502667 0 441800 -12.502667 -12.502667 -0.0292143 0.027992638 -0.048811289 -0.06682425 -12.502667 0 441900 -12.502667 -12.502667 -0.01151799 -0.05244164 0.014083018 0.0038046535 -12.502667 0 442000 -12.502667 -12.502667 0.015518094 0.0051651212 0.020791077 0.020598084 -12.502667 0 442100 -12.502667 -12.502667 -0.0050802317 -0.0071406924 -0.00056929054 -0.0075307123 -12.502667 0 442200 -12.502667 -12.502667 -0.00030373835 0.0022926197 -0.00039203728 -0.0028117974 -12.502667 0 442285 -12.502667 -12.502667 -0.00013473981 -0.00018634947 -0.00016842808 -4.9441864e-05 -12.502667 0 Loop time of 1.9474 on 1 procs for 760 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 = -12.5026514009 -12.5026669612 -12.5026669612 Force two-norm initial, final = 0.0165066 9.97833e-07 Force max component initial, final = 0.0161367 6.10308e-07 Final line search alpha, max atom move = 1 6.10308e-07 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8426 | 1.8426 | 1.8426 | 0.0 | 94.62 Neigh | 0.0030847 | 0.0030847 | 0.0030847 | 0.0 | 0.16 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.98 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.08164 | | | 4.19 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 442285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442285 -12.498364 -12.498364 6.8679222 -0.26969985 1.6253651 19.248101 -12.498364 0 442300 -12.498543 -12.498543 -1.1528164 -1.2699615 -2.327049 0.13856138 -12.498543 0 442400 -12.498586 -12.498586 -0.00020003968 0.28718688 0.016699351 -0.30448635 -12.498586 0 442500 -12.498587 -12.498587 -0.012092183 -0.0083319911 -0.010554531 -0.017390028 -12.498587 0 442600 -12.498587 -12.498587 -0.0091256458 -0.013258537 -0.0033346355 -0.010783765 -12.498587 0 442700 -12.498587 -12.498587 0.00015805776 0.00031472445 0.00031804003 -0.00015859122 -12.498587 0 442800 -12.498587 -12.498587 -1.0098237e-05 -9.4957165e-06 -7.8646257e-06 -1.2934368e-05 -12.498587 0 442900 -12.498587 -12.498587 4.5749365e-08 -1.6168104e-07 2.0868963e-10 2.9872044e-07 -12.498587 0 442959 -12.498587 -12.498587 -2.9728935e-09 1.3398822e-08 2.5247633e-09 -2.4842266e-08 -12.498587 0 Loop time of 1.39354 on 1 procs for 674 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 = -12.4983635787 -12.4985867101 -12.4985867101 Force two-norm initial, final = 0.0646167 9.4198e-11 Force max component initial, final = 0.0630374 8.13546e-11 Final line search alpha, max atom move = 1 8.13546e-11 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3168 | 1.3168 | 1.3168 | 0.0 | 94.49 Neigh | 0.0059974 | 0.0059974 | 0.0059974 | 0.0 | 0.43 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 1.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.05 Other | | 0.05321 | | | 3.82 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 442959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442959 -12.491937 -12.491937 10.104376 -1.9813363 2.5040571 29.790407 -12.491937 0 443000 -12.492419 -12.492419 2.2006319 -1.074191 1.9827277 5.693359 -12.492419 0 443100 -12.492445 -12.492445 0.03204555 -0.08660305 -0.043358185 0.22609788 -12.492445 0 443200 -12.492446 -12.492446 -0.011441255 0.0049500212 -0.016346108 -0.022927678 -12.492446 0 443300 -12.492446 -12.492446 0.0036633038 0.012937746 -0.018085732 0.016137898 -12.492446 0 443400 -12.492446 -12.492446 -0.0010711843 0.00904854 -0.028198193 0.0159361 -12.492446 0 443500 -12.492446 -12.492446 -0.003091849 -0.00055493162 -0.0092591797 0.00053856429 -12.492446 0 443600 -12.492446 -12.492446 -0.0027821161 -0.0012634847 -0.0063743307 -0.00070853278 -12.492446 0 443700 -12.492446 -12.492446 -0.00011797137 -0.00017778649 -8.0154108e-05 -9.5973495e-05 -12.492446 0 443800 -12.492446 -12.492446 -3.0983009e-06 -5.0655277e-06 4.1000517e-06 -8.3294265e-06 -12.492446 0 443900 -12.492446 -12.492446 -1.3547001e-06 -5.6988166e-06 2.1750432e-06 -5.403268e-07 -12.492446 0 444000 -12.492446 -12.492446 -1.0241823e-07 -3.4136432e-07 -1.2624659e-07 1.6035622e-07 -12.492446 0 444100 -12.492446 -12.492446 -1.4131045e-08 -2.3173979e-08 -6.6370089e-09 -1.2582146e-08 -12.492446 0 444200 -12.492446 -12.492446 8.1572694e-09 2.0450211e-08 -8.7604592e-10 4.8976431e-09 -12.492446 0 444300 -12.492446 -12.492446 -2.5605855e-09 -1.7181861e-08 8.8734243e-09 6.266802e-10 -12.492446 0 444400 -12.492446 -12.492446 -3.6553626e-10 -1.0217468e-09 2.3397579e-09 -2.4146199e-09 -12.492446 0 444500 -12.492446 -12.492446 7.5262605e-09 1.0069326e-08 4.9123881e-09 7.5970673e-09 -12.492446 0 444574 -12.492446 -12.492446 1.5199905e-10 -8.2258464e-11 2.516583e-10 2.865973e-10 -12.492446 0 Loop time of 3.7047 on 1 procs for 1615 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 = -12.4919367536 -12.4924455973 -12.4924455973 Force two-norm initial, final = 0.100196 1.29449e-12 Force max component initial, final = 0.0975859 9.38753e-13 Final line search alpha, max atom move = 1 9.38753e-13 Iterations, force evaluations = 1615 3225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5181 | 3.5181 | 3.5181 | 0.0 | 94.96 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 0.31 Comm | 0.04126 | 0.04126 | 0.04126 | 0.0 | 1.11 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.05 Other | | 0.1318 | | | 3.56 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 444574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444574 -12.48464 -12.48464 12.273431 -2.5980358 3.8311339 35.587194 -12.48464 0 444600 -12.485278 -12.485278 0.11317951 0.74161612 -0.7435219 0.3414443 -12.485278 0 444700 -12.485339 -12.485339 0.10269091 0.5031901 0.35368322 -0.54880057 -12.485339 0 444800 -12.48534 -12.48534 0.0026231416 -0.012536585 0.022616628 -0.0022106179 -12.48534 0 444900 -12.48534 -12.48534 0.0022365145 0.014827769 0.0035149453 -0.011633171 -12.48534 0 445000 -12.48534 -12.48534 0.0028242346 0.0034349725 0.0030949289 0.0019428023 -12.48534 0 445100 -12.48534 -12.48534 0.0029404828 0.0041629103 0.003777021 0.00088151715 -12.48534 0 445200 -12.48534 -12.48534 0.00044342994 0.00063362174 0.00084554478 -0.00014887669 -12.48534 0 445300 -12.48534 -12.48534 -0.00080790853 -0.0038243378 -0.0020755496 0.0034761618 -12.48534 0 445367 -12.48534 -12.48534 -0.00060737248 -0.00068669398 -0.0013828254 0.00024740195 -12.48534 0 Loop time of 1.9027 on 1 procs for 793 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 = -12.4846401961 -12.4853402263 -12.4853402263 Force two-norm initial, final = 0.119989 5.1347e-06 Force max component initial, final = 0.116615 4.53287e-06 Final line search alpha, max atom move = 1 4.53287e-06 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 94.39 Neigh | 0.011153 | 0.011153 | 0.011153 | 0.0 | 0.59 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 1.52 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.04 Other | | 0.0656 | | | 3.45 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 445367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445367 -12.477461 -12.477461 12.535441 -2.1913955 3.0431426 36.754575 -12.477461 0 445400 -12.478145 -12.478145 -0.32156411 -0.3941759 -0.5306046 -0.039911827 -12.478145 0 445500 -12.47819 -12.47819 0.13846634 -0.16894758 0.046593556 0.53775305 -12.47819 0 445600 -12.478191 -12.478191 -0.12239353 -0.11919002 -0.030934278 -0.21705629 -12.478191 0 445700 -12.478191 -12.478191 -0.0098375183 0.0061853657 -0.022844796 -0.012853124 -12.478191 0 445800 -12.478191 -12.478191 0.00021493372 0.00025557623 3.2536135e-05 0.0003566888 -12.478191 0 445836 -12.478191 -12.478191 -0.00065494793 -0.00055504847 -0.00086136811 -0.00054842721 -12.478191 0 Loop time of 0.992731 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 = -12.4774612822 -12.4781913322 -12.4781913322 Force two-norm initial, final = 0.123534 3.82389e-06 Force max component initial, final = 0.120491 2.82487e-06 Final line search alpha, max atom move = 1 2.82487e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9271 | 0.9271 | 0.9271 | 0.0 | 93.39 Neigh | 0.012541 | 0.012541 | 0.012541 | 0.0 | 1.26 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 1.30 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.03952 | | | 3.98 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 445836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445836 -12.470875 -12.470875 11.449274 -3.1673755 2.8286173 34.686581 -12.470875 0 445900 -12.471495 -12.471495 0.22682704 -0.28759782 1.6443922 -0.67631328 -12.471495 0 446000 -12.471512 -12.471512 -0.4300451 0.19885276 -0.969759 -0.51922906 -12.471512 0 446100 -12.471516 -12.471516 0.092577 -0.0097691506 -0.032934403 0.32043455 -12.471516 0 446200 -12.471518 -12.471518 0.13609944 0.25139215 0.1385508 0.018355353 -12.471518 0 446300 -12.471519 -12.471519 0.012148198 0.015744032 0.022779757 -0.0020791953 -12.471519 0 446400 -12.471519 -12.471519 0.0041762241 0.00058977281 0.0034965514 0.0084423479 -12.471519 0 446500 -12.471519 -12.471519 -0.0012108644 -0.004431725 -0.0021904178 0.0029895497 -12.471519 0 446600 -12.471519 -12.471519 -0.00042514009 -0.00084305401 0.00022596764 -0.00065833391 -12.471519 0 446626 -12.471519 -12.471519 -9.3823961e-05 5.572976e-05 -0.00011092823 -0.00022627341 -12.471519 0 Loop time of 2.06552 on 1 procs for 790 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4708746609 -12.4715186931 -12.4715186931 Force two-norm initial, final = 0.116833 1.07283e-06 Force max component initial, final = 0.113762 7.42084e-07 Final line search alpha, max atom move = 1 7.42084e-07 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9702 | 1.9702 | 1.9702 | 0.0 | 95.38 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 0.55 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.97 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Other | | 0.06307 | | | 3.05 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 446626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446626 -12.465167 -12.465167 10.773277 -3.2409125 3.6985948 31.862148 -12.465167 0 446700 -12.465684 -12.465684 -0.30595259 -0.10459485 -0.40604589 -0.40721703 -12.465684 0 446800 -12.465693 -12.465693 -0.050337589 -0.21912541 0.18110012 -0.11298747 -12.465693 0 446900 -12.465694 -12.465694 0.018275597 -0.042047741 0.063499418 0.033375115 -12.465694 0 447000 -12.465695 -12.465695 0.01651534 0.0087157965 0.027639974 0.01319025 -12.465695 0 447100 -12.465695 -12.465695 0.016673443 0.025634627 0.0030044693 0.021381232 -12.465695 0 447200 -12.465695 -12.465695 0.010846961 -0.0017200605 0.018291918 0.015969026 -12.465695 0 447300 -12.465695 -12.465695 0.0018430824 0.001665833 -0.00081907971 0.0046824941 -12.465695 0 447360 -12.465695 -12.465695 1.6109675e-07 -1.4803503e-05 9.8661851e-07 1.4300174e-05 -12.465695 0 Loop time of 1.69609 on 1 procs for 734 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4651667576 -12.4656947568 -12.4656947568 Force two-norm initial, final = 0.107679 1.62539e-07 Force max component initial, final = 0.104543 4.85953e-08 Final line search alpha, max atom move = 0.5 2.42977e-08 Iterations, force evaluations = 734 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5886 | 1.5886 | 1.5886 | 0.0 | 93.66 Neigh | 0.012305 | 0.012305 | 0.012305 | 0.0 | 0.73 Comm | 0.019745 | 0.019745 | 0.019745 | 0.0 | 1.16 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.05 Other | | 0.07434 | | | 4.38 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 447360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447360 -12.460465 -12.460465 9.1181042 -2.1712493 2.5049931 27.020569 -12.460465 0 447400 -12.460819 -12.460819 -2.8880059 -5.3425483 -5.337541 2.0160715 -12.460819 0 447500 -12.460841 -12.460841 0.041894424 0.099018322 0.0075095909 0.01915536 -12.460841 0 447600 -12.460842 -12.460842 0.17978612 0.21810984 0.26913924 0.052109291 -12.460842 0 447700 -12.460843 -12.460843 0.098352331 0.19457034 0.035782552 0.064704099 -12.460843 0 447800 -12.460846 -12.460846 0.077500729 0.13693964 0.13603338 -0.04047084 -12.460846 0 447900 -12.460846 -12.460846 0.048497495 0.10894236 0.0010819885 0.035468137 -12.460846 0 448000 -12.460846 -12.460846 0.011135656 0.026902652 0.0084734624 -0.0019691468 -12.460846 0 448100 -12.460846 -12.460846 -0.0092599271 -0.0091810278 -0.016790406 -0.0018083473 -12.460846 0 448200 -12.460846 -12.460846 0.0015144131 0.0012770115 0.0039289711 -0.00066274341 -12.460846 0 448300 -12.460846 -12.460846 0.00035947695 0.003088184 -0.0024129761 0.00040322294 -12.460846 0 448400 -12.460846 -12.460846 -0.0012523161 -0.0025084793 -0.00065820801 -0.00059026101 -12.460846 0 448500 -12.460846 -12.460846 -0.00011288423 6.5207107e-05 -6.6798331e-05 -0.00033706146 -12.460846 0 448600 -12.460846 -12.460846 1.7319843e-05 1.4378081e-05 5.7399734e-05 -1.9818287e-05 -12.460846 0 448700 -12.460846 -12.460846 5.3838326e-05 3.0675253e-05 2.8337495e-05 0.00010250223 -12.460846 0 448767 -12.460846 -12.460846 -2.3090919e-06 -1.2988689e-06 -5.4064347e-06 -2.2197204e-07 -12.460846 0 Loop time of 3.22861 on 1 procs for 1407 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4604651431 -12.4608457296 -12.4608457296 Force two-norm initial, final = 0.0909299 2.24799e-08 Force max component initial, final = 0.088693 1.77518e-08 Final line search alpha, max atom move = 0.5 8.87591e-09 Iterations, force evaluations = 1407 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0543 | 3.0543 | 3.0543 | 0.0 | 94.60 Neigh | 0.01229 | 0.01229 | 0.01229 | 0.0 | 0.38 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 1.07 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.05 Other | | 0.1256 | | | 3.89 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 448767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448767 -12.45674 -12.45674 6.7048617 -2.2388257 1.5510308 20.80238 -12.45674 0 448800 -12.456962 -12.456962 -0.2573208 -0.41462047 0.2637536 -0.62109553 -12.456962 0 448900 -12.456976 -12.456976 -0.028229607 -0.046328554 -0.023846708 -0.014513559 -12.456976 0 449000 -12.456976 -12.456976 0.00095544742 0.0071992913 0.0011050574 -0.0054380064 -12.456976 0 449100 -12.456976 -12.456976 4.61546e-05 0.0019709754 0.00077726577 -0.0026097774 -12.456976 0 449122 -12.456976 -12.456976 2.3743953e-08 -1.1763237e-07 1.4367227e-06 -1.2478584e-06 -12.456976 0 Loop time of 1.26136 on 1 procs for 355 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4567402859 -12.4569764189 -12.4569764189 Force two-norm initial, final = 0.0701442 5.32853e-07 Force max component initial, final = 0.0683065 1.22213e-07 Final line search alpha, max atom move = 0.5 6.11063e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2034 | 1.2034 | 1.2034 | 0.0 | 95.40 Neigh | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 0.47 Comm | 0.0087407 | 0.0087407 | 0.0087407 | 0.0 | 0.69 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.03 Other | | 0.04292 | | | 3.40 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449122 -12.453952 -12.453952 4.3058244 -2.2321596 0.62514466 14.524488 -12.453952 0 449200 -12.45407 -12.45407 -0.073851189 -0.26855001 -0.089328813 0.13632526 -12.45407 0 449300 -12.454076 -12.454076 -0.031017019 -0.015839454 -0.016047925 -0.061163679 -12.454076 0 449400 -12.454076 -12.454076 0.0036882368 0.016323555 0.015291509 -0.020550354 -12.454076 0 449500 -12.454076 -12.454076 -0.010557294 -0.039043794 0.0004199524 0.0069519595 -12.454076 0 449600 -12.454076 -12.454076 -0.0028296333 0.0011121035 -0.0039548496 -0.0056461536 -12.454076 0 449700 -12.454076 -12.454076 -0.002105239 -0.0042436634 -0.0032099009 0.0011378473 -12.454076 0 449800 -12.454076 -12.454076 -0.0016035791 0.00051791667 0.0023738392 -0.0077024931 -12.454076 0 449900 -12.454076 -12.454076 -0.00034211785 -0.00053771827 -0.0007362996 0.0002476643 -12.454076 0 449923 -12.454076 -12.454076 -0.00021811707 -0.00029087432 -0.00020592857 -0.00015754831 -12.454076 0 Loop time of 1.83726 on 1 procs for 801 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 = -12.453952148 -12.4540762608 -12.4540762608 Force two-norm initial, final = 0.0492588 1.33222e-06 Force max component initial, final = 0.0477055 9.55576e-07 Final line search alpha, max atom move = 1 9.55576e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7473 | 1.7473 | 1.7473 | 0.0 | 95.10 Neigh | 0.0047169 | 0.0047169 | 0.0047169 | 0.0 | 0.26 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 1.09 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.06406 | | | 3.49 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 12 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 : 449923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449923 -12.452111 -12.452111 3.2850104 -1.1513644 0.72775063 10.278645 -12.452111 0 450000 -12.452168 -12.452168 0.025927628 0.093178554 -0.13151283 0.11611716 -12.452168 0 450100 -12.45217 -12.45217 0.024750596 0.025230204 0.047656026 0.001365559 -12.45217 0 450200 -12.45217 -12.45217 -0.00065431615 -0.0047593884 -0.0033055039 0.0061019438 -12.45217 0 450300 -12.45217 -12.45217 -0.0017386219 -0.0022986424 -0.0013189515 -0.0015982716 -12.45217 0 450396 -12.45217 -12.45217 9.8929811e-05 0.00014772024 9.75045e-05 5.1564694e-05 -12.45217 0 Loop time of 1.24085 on 1 procs for 473 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 = -12.4521105043 -12.4521697092 -12.4521697092 Force two-norm initial, final = 0.0346694 7.40207e-07 Force max component initial, final = 0.0337663 4.85349e-07 Final line search alpha, max atom move = 1 4.85349e-07 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 91.71 Neigh | 0.0035791 | 0.0035791 | 0.0035791 | 0.0 | 0.29 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 2.86 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.04 Other | | 0.06313 | | | 5.09 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 450396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450396 -12.451193 -12.451193 1.6386059 -0.56663806 0.35313836 5.1293174 -12.451193 0 450400 -12.451195 -12.451195 -1.9202167 -3.5238166 -3.8050657 1.5682323 -12.451195 0 450500 -12.451207 -12.451207 -0.064532284 -0.01705093 -0.14217971 -0.034366208 -12.451207 0 450600 -12.451208 -12.451208 0.0030155905 0.060003816 0.05369809 -0.10465513 -12.451208 0 450700 -12.451208 -12.451208 0.018113307 0.05660076 -0.069225347 0.066964509 -12.451208 0 450800 -12.451208 -12.451208 0.019545227 -0.04964378 0.07013931 0.03814015 -12.451208 0 450900 -12.451208 -12.451208 -0.0040066185 -0.0014080753 -0.0056602416 -0.0049515386 -12.451208 0 451000 -12.451208 -12.451208 0.001080346 -0.00050388848 0.0037969414 -5.2014871e-05 -12.451208 0 451100 -12.451208 -12.451208 -3.7299661e-05 5.4542296e-05 0.001069114 -0.0012355553 -12.451208 0 451200 -12.451208 -12.451208 -0.00024583067 -0.00093189868 -0.00027359332 0.00046799998 -12.451208 0 451300 -12.451208 -12.451208 -9.3659869e-05 -0.00027943826 0.00021309013 -0.00021463148 -12.451208 0 451302 -12.451208 -12.451208 -0.00010446695 6.0947786e-06 -0.00023540548 -8.409015e-05 -12.451208 0 Loop time of 2.1751 on 1 procs for 906 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 = -12.4511931152 -12.4512080992 -12.4512080992 Force two-norm initial, final = 0.0172962 9.96829e-07 Force max component initial, final = 0.0168526 7.73488e-07 Final line search alpha, max atom move = 1 7.73488e-07 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0642 | 2.0642 | 2.0642 | 0.0 | 94.90 Neigh | 0.0030813 | 0.0030813 | 0.0030813 | 0.0 | 0.14 Comm | 0.036676 | 0.036676 | 0.036676 | 0.0 | 1.69 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.05 Other | | 0.06992 | | | 3.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 451302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451302 -12.451183 -12.451183 0.037499534 0.013754775 -0.0073637511 0.10610758 -12.451183 0 451400 -12.451183 -12.451183 1.7248759e-05 0.0020231364 -0.0021882281 0.00021683797 -12.451183 0 451500 -12.451183 -12.451183 3.99276e-05 0.0010984589 -0.00026403498 -0.00071464109 -12.451183 0 451600 -12.451183 -12.451183 0.00025373657 -9.4491062e-05 0.00063682722 0.00021887355 -12.451183 0 451657 -12.451183 -12.451183 -1.2447292e-07 2.6135529e-07 -1.8997959e-07 -4.4479447e-07 -12.451183 0 Loop time of 0.782403 on 1 procs for 355 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4511827664 -12.4511827731 -12.4511827731 Force two-norm initial, final = 0.000358746 1.62391e-07 Force max component initial, final = 0.000348647 3.14762e-08 Final line search alpha, max atom move = 0.5 1.57381e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74863 | 0.74863 | 0.74863 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079114 | 0.0079114 | 0.0079114 | 0.0 | 1.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.02544 | | | 3.25 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451657 -12.45208 -12.45208 -1.5212442 0.57511863 -0.35611684 -4.7827343 -12.45208 0 451700 -12.452092 -12.452092 0.088044518 0.079298625 0.078736618 0.10609831 -12.452092 0 451800 -12.452093 -12.452093 0.12765251 0.083748407 0.20425504 0.094954094 -12.452093 0 451900 -12.452093 -12.452093 0.042053089 0.040253673 0.03970803 0.046197565 -12.452093 0 452000 -12.452093 -12.452093 0.033479937 0.054276734 0.077600546 -0.03143747 -12.452093 0 452100 -12.452093 -12.452093 0.013715931 0.013809526 0.0038722768 0.023465992 -12.452093 0 452200 -12.452093 -12.452093 -0.0059689644 -0.022552422 -0.0077712645 0.012416793 -12.452093 0 452300 -12.452093 -12.452093 -0.00058426526 -0.0021616386 0.0019706831 -0.0015618403 -12.452093 0 452400 -12.452093 -12.452093 -0.00045556167 -0.00018220994 5.178614e-05 -0.0012362612 -12.452093 0 452500 -12.452093 -12.452093 -0.00016500803 -0.00015323352 -0.00039054515 4.8754593e-05 -12.452093 0 452600 -12.452093 -12.452093 8.4322863e-05 8.0290795e-05 3.179425e-05 0.00014088354 -12.452093 0 452700 -12.452093 -12.452093 1.4226728e-05 3.6661649e-05 4.3391123e-05 -3.7372586e-05 -12.452093 0 452756 -12.452093 -12.452093 4.9760206e-06 4.3669008e-06 4.0750911e-06 6.4860699e-06 -12.452093 0 Loop time of 2.40161 on 1 procs for 1099 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4520798286 -12.4520933239 -12.4520933239 Force two-norm initial, final = 0.016151 4.07974e-08 Force max component initial, final = 0.0157151 2.13119e-08 Final line search alpha, max atom move = 0.5 1.06559e-08 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2901 | 2.2901 | 2.2901 | 0.0 | 95.36 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.03 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 1.09 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.08329 | | | 3.47 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 452756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452756 -12.453896 -12.453896 -3.7213152 1.0902675 -1.7075725 -10.54664 -12.453896 0 452800 -12.453954 -12.453954 -0.49606022 -0.51446626 -0.16870237 -0.80501203 -12.453954 0 452900 -12.453957 -12.453957 0.007164438 -0.0013638981 0.0194073 0.003449912 -12.453957 0 453000 -12.453957 -12.453957 0.0046997116 0.008613612 0.0031135998 0.002371923 -12.453957 0 453034 -12.453957 -12.453957 0.00023279448 -0.00024400736 -0.00024234127 0.0011847321 -12.453957 0 Loop time of 0.701307 on 1 procs for 278 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4538958648 -12.4539570523 -12.4539570523 Force two-norm initial, final = 0.0358163 4.56274e-06 Force max component initial, final = 0.0346517 3.89248e-06 Final line search alpha, max atom move = 1 3.89248e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66928 | 0.66928 | 0.66928 | 0.0 | 95.43 Neigh | 0.0051138 | 0.0051138 | 0.0051138 | 0.0 | 0.73 Comm | 0.0069904 | 0.0069904 | 0.0069904 | 0.0 | 1.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.04 Other | | 0.01957 | | | 2.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 453034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453034 -12.456662 -12.456662 -4.5425115 1.5955317 -1.0460685 -14.176998 -12.456662 0 453100 -12.456781 -12.456781 -0.30937389 -0.75082382 0.57837962 -0.75567746 -12.456781 0 453200 -12.456784 -12.456784 0.05959698 0.089685336 -0.22043694 0.30954254 -12.456784 0 453300 -12.456785 -12.456785 0.037480322 0.03122659 0.18536256 -0.10414819 -12.456785 0 453400 -12.456785 -12.456785 0.00021885216 0.0016594915 -0.00076493926 -0.00023799578 -12.456785 0 453500 -12.456785 -12.456785 0.0024359574 -0.0030626397 0.0075497766 0.0028207353 -12.456785 0 453600 -12.456785 -12.456785 -0.0029829506 -0.0025632565 -0.0022838188 -0.0041017763 -12.456785 0 453697 -12.456785 -12.456785 1.5344148e-05 -2.1520752e-05 1.1448045e-05 5.6105151e-05 -12.456785 0 Loop time of 1.36809 on 1 procs for 663 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 = -12.4566618573 -12.4567848188 -12.4567848188 Force two-norm initial, final = 0.0478298 2.37653e-07 Force max component initial, final = 0.046572 1.84308e-07 Final line search alpha, max atom move = 1 1.84308e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 93.45 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 1.54 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 1.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.05094 | | | 3.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 453697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453697 -12.460366 -12.460366 -5.9808608 2.0167711 -1.3762743 -18.583079 -12.460366 0 453700 -12.460381 -12.460381 1.8291054 -4.7213598 -0.12033806 10.329014 -12.460381 0 453800 -12.46058 -12.46058 -0.11355107 -0.13623656 -0.56638434 0.36196769 -12.46058 0 453900 -12.460582 -12.460582 0.18844302 0.11828993 0.31804612 0.12899299 -12.460582 0 454000 -12.460582 -12.460582 -0.080991985 -0.071231207 -0.057875026 -0.11386972 -12.460582 0 454100 -12.460582 -12.460582 -0.012087351 -0.037286795 -0.031430449 0.03245519 -12.460582 0 454200 -12.460582 -12.460582 -0.015495612 -0.034279028 0.033881082 -0.046088888 -12.460582 0 454300 -12.460582 -12.460582 0.01638661 0.013693113 0.017016054 0.018450665 -12.460582 0 454400 -12.460582 -12.460582 0.001108482 0.0016101569 -0.00093364381 0.002648933 -12.460582 0 454456 -12.460582 -12.460582 -0.00050632343 -0.00063452002 -0.00037000011 -0.00051445017 -12.460582 0 Loop time of 1.57902 on 1 procs for 759 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 = -12.4603660479 -12.4605819107 -12.4605819107 Force two-norm initial, final = 0.0626687 3.7843e-06 Force max component initial, final = 0.0610337 2.08337e-06 Final line search alpha, max atom move = 1 2.08337e-06 Iterations, force evaluations = 759 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4992 | 1.4992 | 1.4992 | 0.0 | 94.94 Neigh | 0.0078731 | 0.0078731 | 0.0078731 | 0.0 | 0.50 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 1.15 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.05297 | | | 3.35 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 454456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454456 -12.465061 -12.465061 -6.6943722 3.1919573 -1.523729 -21.751345 -12.465061 0 454500 -12.465365 -12.465365 -0.30447936 0.85624124 -0.94936665 -0.82031268 -12.465365 0 454600 -12.465374 -12.465374 -0.14078859 -0.17878458 0.083745821 -0.32732702 -12.465374 0 454700 -12.465375 -12.465375 0.17992728 0.33738964 0.12612629 0.07626592 -12.465375 0 454800 -12.465376 -12.465376 -0.051268533 -0.0095231295 -0.1194037 -0.024878773 -12.465376 0 454900 -12.465376 -12.465376 0.0068552624 0.0017894931 -7.0565164e-05 0.018846859 -12.465376 0 455000 -12.465376 -12.465376 0.001645978 0.0015804801 0.0012003692 0.0021570846 -12.465376 0 455081 -12.465376 -12.465376 -0.00028433988 -0.00031998854 -0.00023871176 -0.00029431933 -12.465376 0 Loop time of 1.39763 on 1 procs for 625 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 = -12.4650608143 -12.4653758153 -12.4653758153 Force two-norm initial, final = 0.0737548 1.63513e-06 Force max component initial, final = 0.0714203 1.05029e-06 Final line search alpha, max atom move = 1 1.05029e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 93.49 Neigh | 0.0091565 | 0.0091565 | 0.0091565 | 0.0 | 0.66 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 1.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.06517 | | | 4.66 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 455081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455081 -12.470657 -12.470657 -8.2538033 3.1660676 -1.7545865 -26.172891 -12.470657 0 455100 -12.471045 -12.471045 4.7972874 1.2556596 2.3394484 10.796754 -12.471045 0 455200 -12.4711 -12.4711 -0.13722253 1.3720966 -0.33646288 -1.4473013 -12.4711 0 455300 -12.471104 -12.471104 -0.088910939 0.096076292 -0.30026667 -0.062542441 -12.471104 0 455400 -12.471105 -12.471105 0.10722141 -0.12219764 0.18111507 0.26274679 -12.471105 0 455500 -12.471105 -12.471105 0.027076477 0.037018087 0.032695166 0.011516178 -12.471105 0 455600 -12.471105 -12.471105 0.010472932 -0.0043580606 0.053940902 -0.018164045 -12.471105 0 455700 -12.471105 -12.471105 -0.0021766761 -0.0019469049 0.012682822 -0.017265946 -12.471105 0 455800 -12.471105 -12.471105 -0.0001605438 -0.00013637048 -0.00015303787 -0.00019222304 -12.471105 0 455813 -12.471105 -12.471105 -4.5147793e-05 -0.00017319079 -0.00014927364 0.00018702105 -12.471105 0 Loop time of 1.84196 on 1 procs for 732 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 = -12.4706567417 -12.4711053527 -12.4711053527 Force two-norm initial, final = 0.0883356 9.81887e-07 Force max component initial, final = 0.0859121 6.13908e-07 Final line search alpha, max atom move = 1 6.13908e-07 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7126 | 1.7126 | 1.7126 | 0.0 | 92.98 Neigh | 0.051912 | 0.051912 | 0.051912 | 0.0 | 2.82 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 1.02 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.05759 | | | 3.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 32 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 : 455813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455813 -12.477117 -12.477117 -10.295105 1.5644359 -2.3239443 -30.125808 -12.477117 0 455900 -12.477695 -12.477695 -0.062549108 -0.43647283 0.13269083 0.11613468 -12.477695 0 456000 -12.477701 -12.477701 -0.14481497 -0.15048975 0.18948896 -0.47344412 -12.477701 0 456100 -12.477702 -12.477702 -0.037703237 -0.25579102 0.11043206 0.032249249 -12.477702 0 456200 -12.477704 -12.477704 0.28098169 0.35547496 0.53247998 -0.045009879 -12.477704 0 456300 -12.477704 -12.477704 -0.016178084 0.0052802481 -0.049012662 -0.0048018386 -12.477704 0 456400 -12.477704 -12.477704 0.0015142998 -0.0055555845 0.0061332038 0.00396528 -12.477704 0 456500 -12.477704 -12.477704 -1.815478e-06 0.00060120489 3.0211291e-05 -0.00063686261 -12.477704 0 456530 -12.477704 -12.477704 3.4131098e-07 6.7458215e-06 -1.9846682e-06 -3.7372205e-06 -12.477704 0 Loop time of 1.5393 on 1 procs for 717 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4771170284 -12.4777036494 -12.4777036494 Force two-norm initial, final = 0.101082 4.40924e-07 Force max component initial, final = 0.0988498 1.30404e-07 Final line search alpha, max atom move = 0.5 6.52021e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 92.94 Neigh | 0.016673 | 0.016673 | 0.016673 | 0.0 | 1.08 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 1.22 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.05 Other | | 0.07233 | | | 4.70 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 456530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456530 -12.484185 -12.484185 -10.561307 1.6391326 -2.4677187 -30.855334 -12.484185 0 456600 -12.484825 -12.484825 0.21702181 0.17332789 0.28937951 0.18835802 -12.484825 0 456700 -12.48483 -12.48483 -0.05663564 -0.027819332 -0.096344368 -0.04574322 -12.48483 0 456800 -12.48483 -12.48483 -0.012667518 -0.0050835185 -0.023918728 -0.0090003078 -12.48483 0 456900 -12.48483 -12.48483 0.04666013 0.044458831 0.033621445 0.061900113 -12.48483 0 457000 -12.48483 -12.48483 -0.0014724466 -0.0015348063 -0.0018063682 -0.0010761653 -12.48483 0 457100 -12.48483 -12.48483 0.00043288385 0.00072506447 0.0001808504 0.00039273668 -12.48483 0 457167 -12.48483 -12.48483 -2.7297122e-05 -3.4655822e-06 -2.3520306e-05 -5.4905478e-05 -12.48483 0 Loop time of 1.90313 on 1 procs for 637 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 = -12.4841847149 -12.4848297227 -12.4848297227 Force two-norm initial, final = 0.103646 2.16877e-07 Force max component initial, final = 0.101199 1.80085e-07 Final line search alpha, max atom move = 1 1.80085e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7767 | 1.7767 | 1.7767 | 0.0 | 93.36 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 0.67 Comm | 0.03719 | 0.03719 | 0.03719 | 0.0 | 1.95 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.07559 | | | 3.97 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 457167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457167 -12.491317 -12.491317 -10.427841 2.1398541 -3.2743073 -30.14907 -12.491317 0 457200 -12.491896 -12.491896 0.045239415 -0.46710946 0.19176612 0.41106158 -12.491896 0 457300 -12.491941 -12.491941 -0.021616376 -0.06449686 0.033655791 -0.034008059 -12.491941 0 457400 -12.491942 -12.491942 -0.0055055729 0.022231629 -0.031385534 -0.007362813 -12.491942 0 457500 -12.491942 -12.491942 0.00031411421 0.0065710869 0.0022195631 -0.0078483073 -12.491942 0 457600 -12.491942 -12.491942 -0.00023764111 -0.00032382947 -0.0004276058 3.8511953e-05 -12.491942 0 457700 -12.491942 -12.491942 -2.1250311e-06 -4.6928437e-07 -2.9200586e-06 -2.9857503e-06 -12.491942 0 457774 -12.491942 -12.491942 -4.8637629e-08 -1.3445739e-08 -4.6062358e-08 -8.6404789e-08 -12.491942 0 Loop time of 1.59962 on 1 procs for 607 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 = -12.4913165281 -12.491941544 -12.491941544 Force two-norm initial, final = 0.101646 3.94988e-10 Force max component initial, final = 0.0988386 2.83279e-10 Final line search alpha, max atom move = 1 2.83279e-10 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 89.91 Neigh | 0.026278 | 0.026278 | 0.026278 | 0.0 | 1.64 Comm | 0.05124 | 0.05124 | 0.05124 | 0.0 | 3.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.04 Other | | 0.08306 | | | 5.19 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 457774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457774 -12.497705 -12.497705 -8.8438636 1.8358971 -2.2821298 -26.085358 -12.497705 0 457800 -12.498116 -12.498116 -0.38941553 0.81621036 -0.41460168 -1.5698553 -12.498116 0 457900 -12.498173 -12.498173 -0.11664912 -0.074187144 0.040465833 -0.31622604 -12.498173 0 458000 -12.498174 -12.498174 0.073286783 0.10718312 0.16324308 -0.050565859 -12.498174 0 458100 -12.498174 -12.498174 -0.01077574 -0.014102869 -0.011455623 -0.0067687289 -12.498174 0 458200 -12.498174 -12.498174 0.00016854992 0.00016720317 0.00013757056 0.00020087604 -12.498174 0 458230 -12.498174 -12.498174 -0.00046137957 -0.00037768166 -0.00048658897 -0.00051986809 -12.498174 0 Loop time of 0.941591 on 1 procs for 456 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 = -12.497705108 -12.4981742411 -12.4981742411 Force two-norm initial, final = 0.0877725 2.64823e-06 Force max component initial, final = 0.0854801 1.7037e-06 Final line search alpha, max atom move = 1 1.7037e-06 Iterations, force evaluations = 456 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88363 | 0.88363 | 0.88363 | 0.0 | 93.84 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.13 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 1.25 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.05 Other | | 0.03503 | | | 3.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458230 -12.502264 -12.502264 -6.4901816 0.088830609 -1.4873607 -18.072015 -12.502264 0 458300 -12.502483 -12.502483 -0.16866657 -0.24501325 -0.55633453 0.29534807 -12.502483 0 458400 -12.502485 -12.502485 0.025089746 0.0038150738 0.056262041 0.015192123 -12.502485 0 458500 -12.502485 -12.502485 -0.014202988 -0.0031008773 -0.030858176 -0.0086499118 -12.502485 0 458600 -12.502485 -12.502485 -0.00072448121 0.0081337973 -0.0043010862 -0.0060061547 -12.502485 0 458700 -12.502485 -12.502485 -0.0006362538 -0.0041973889 -0.0041894581 0.0064780856 -12.502485 0 458800 -12.502485 -12.502485 -0.001318926 -0.0017620503 -0.00039670183 -0.001798026 -12.502485 0 458900 -12.502485 -12.502485 -2.0329561e-05 8.5532205e-06 -2.2208764e-05 -4.733314e-05 -12.502485 0 458943 -12.502485 -12.502485 -5.9870773e-05 6.4216602e-05 -8.4678735e-05 -0.00015915019 -12.502485 0 Loop time of 1.56664 on 1 procs for 713 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5022641076 -12.5024850637 -12.5024850637 Force two-norm initial, final = 0.0606382 8.69225e-07 Force max component initial, final = 0.0592004 5.21368e-07 Final line search alpha, max atom move = 0.5 2.60684e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 93.92 Neigh | 0.0099921 | 0.0099921 | 0.0099921 | 0.0 | 0.64 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 1.13 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.06664 | | | 4.25 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 458943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458943 -12.503797 -12.503797 -1.9241719 -0.013261813 -0.24400585 -5.5152479 -12.503797 0 459000 -12.503816 -12.503816 0.31915106 0.39470952 0.27602452 0.28671914 -12.503816 0 459100 -12.503817 -12.503817 0.0033327519 -0.023057734 0.098192474 -0.065136484 -12.503817 0 459200 -12.503817 -12.503817 -0.018105716 0.006656636 -0.019852966 -0.041120819 -12.503817 0 459300 -12.503817 -12.503817 0.00031070283 -4.219932e-05 0.0011088942 -0.00013458641 -12.503817 0 459400 -12.503817 -12.503817 -0.0066008819 -0.015815749 0.01180388 -0.015790777 -12.503817 0 459500 -12.503817 -12.503817 -0.0021387032 -0.0014732434 -0.0028616923 -0.0020811737 -12.503817 0 459600 -12.503817 -12.503817 -0.00013243091 0.00033793607 -0.00080182199 6.6593185e-05 -12.503817 0 459660 -12.503817 -12.503817 1.0250412e-07 -9.4085435e-09 4.3370284e-06 -4.0201075e-06 -12.503817 0 Loop time of 1.46288 on 1 procs for 717 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5037973381 -12.5038171006 -12.5038171006 Force two-norm initial, final = 0.0184605 1.42543e-07 Force max component initial, final = 0.0180625 4.1037e-08 Final line search alpha, max atom move = 0.5 2.05185e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 93.71 Neigh | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.10 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 1.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.05 Other | | 0.0729 | | | 4.98 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459660 -12.501779 -12.501779 3.4370054 -0.15949855 1.2234368 9.2470781 -12.501779 0 459700 -12.50183 -12.50183 0.21805115 0.77348244 -0.067219208 -0.052109775 -12.50183 0 459800 -12.501833 -12.501833 -0.1518247 -0.34897122 -0.025268394 -0.081234472 -12.501833 0 459900 -12.501833 -12.501833 -0.021651929 -0.036946666 -0.0082213807 -0.019787741 -12.501833 0 460000 -12.501833 -12.501833 -0.014918839 -0.030114188 -0.0034015642 -0.011240766 -12.501833 0 460100 -12.501833 -12.501833 -0.00027500553 -0.00024670959 -0.00019216287 -0.00038614413 -12.501833 0 460200 -12.501833 -12.501833 -7.5909521e-06 -6.0417342e-06 2.8008442e-07 -1.7011207e-05 -12.501833 0 460300 -12.501833 -12.501833 -1.6649489e-06 -2.0447431e-07 -2.3183445e-06 -2.4720279e-06 -12.501833 0 460348 -12.501833 -12.501833 -2.1212332e-07 -3.4321402e-07 -1.1251347e-07 -1.8064246e-07 -12.501833 0 Loop time of 1.65043 on 1 procs for 688 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 = -12.5017792225 -12.5018329434 -12.5018329434 Force two-norm initial, final = 0.0312004 1.32421e-09 Force max component initial, final = 0.0302823 1.12414e-09 Final line search alpha, max atom move = 1 1.12414e-09 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5645 | 1.5645 | 1.5645 | 0.0 | 94.80 Neigh | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 0.17 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 1.01 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.06553 | | | 3.97 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 460348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460348 -12.496819 -12.496819 7.596569 -1.910339 2.3365156 22.36353 -12.496819 0 460400 -12.497106 -12.497106 0.099626644 0.15229435 0.2876707 -0.14108511 -12.497106 0 460500 -12.497116 -12.497116 -0.042622641 -0.044202259 -0.029357192 -0.054308472 -12.497116 0 460600 -12.497116 -12.497116 0.019161308 0.061573142 0.030792205 -0.034881424 -12.497116 0 460700 -12.497116 -12.497116 -0.0095261375 -0.014485584 -0.02156708 0.0074742513 -12.497116 0 460800 -12.497116 -12.497116 -0.00010750881 7.5672889e-05 0.00022157508 -0.00061977441 -12.497116 0 460900 -12.497116 -12.497116 -8.1103367e-05 -0.0002284972 -0.0002100403 0.0001952274 -12.497116 0 461000 -12.497116 -12.497116 3.3487516e-06 4.1110593e-06 4.258994e-06 1.6762013e-06 -12.497116 0 461001 -12.497116 -12.497116 -4.1831063e-07 4.4832488e-07 3.4155524e-07 -2.044812e-06 -12.497116 0 Loop time of 1.91912 on 1 procs for 653 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 = -12.4968191207 -12.4971164496 -12.4971164496 Force two-norm initial, final = 0.0754612 7.05573e-09 Force max component initial, final = 0.0732445 6.69669e-09 Final line search alpha, max atom move = 1 6.69669e-09 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 93.36 Neigh | 0.0085616 | 0.0085616 | 0.0085616 | 0.0 | 0.45 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 1.48 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.08968 | | | 4.67 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 461001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461001 -12.490142 -12.490142 10.598431 -2.6433066 3.103786 31.334814 -12.490142 0 461100 -12.490695 -12.490695 0.017948536 -0.0085962238 0.05711723 0.005324601 -12.490695 0 461200 -12.490699 -12.490699 0.046202068 0.067760199 0.053055349 0.017790656 -12.490699 0 461300 -12.490699 -12.490699 -0.011188528 -0.011982406 0.047446446 -0.069029624 -12.490699 0 461400 -12.490699 -12.490699 0.00018586999 0.00017904729 0.0010448318 -0.00066626912 -12.490699 0 461500 -12.490699 -12.490699 -1.1433017e-05 2.1404605e-05 -1.3513438e-05 -4.2190219e-05 -12.490699 0 461600 -12.490699 -12.490699 -6.1699293e-05 -7.6495877e-05 3.0848905e-05 -0.00013945091 -12.490699 0 461700 -12.490699 -12.490699 -1.0280694e-05 -2.5959937e-06 -8.6175473e-06 -1.962854e-05 -12.490699 0 461733 -12.490699 -12.490699 -9.7517072e-08 -3.6395737e-07 7.1205277e-08 2.0088091e-10 -12.490699 0 Loop time of 1.82685 on 1 procs for 732 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4901415875 -12.4906987957 -12.4906987957 Force two-norm initial, final = 0.105658 1.95769e-09 Force max component initial, final = 0.102653 1.19293e-09 Final line search alpha, max atom move = 0.5 5.96466e-10 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7367 | 1.7367 | 1.7367 | 0.0 | 95.07 Neigh | 0.0088959 | 0.0088959 | 0.0088959 | 0.0 | 0.49 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 1.05 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.061 | | | 3.34 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 461733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461733 -12.482956 -12.482956 12.201286 -2.2411797 3.385745 35.459292 -12.482956 0 461800 -12.483633 -12.483633 0.35903346 -0.17750175 1.0447101 0.209892 -12.483633 0 461900 -12.483645 -12.483645 0.045436479 1.0612114 0.36960298 -1.294505 -12.483645 0 462000 -12.483647 -12.483647 -0.012600029 -0.01042264 -0.025551613 -0.0018258333 -12.483647 0 462100 -12.483648 -12.483648 0.0034278608 0.0017939962 0.0055251336 0.0029644527 -12.483648 0 462200 -12.483648 -12.483648 0.00081988925 0.0027593006 0.001074653 -0.0013742858 -12.483648 0 462300 -12.483648 -12.483648 0.0018443021 0.0028638176 0.0020965927 0.00057249607 -12.483648 0 462400 -12.483648 -12.483648 0.0011768735 -0.0022424451 0.0037373048 0.0020357609 -12.483648 0 462500 -12.483648 -12.483648 -8.822557e-06 8.321125e-05 1.8218803e-05 -0.00012789772 -12.483648 0 462600 -12.483648 -12.483648 -1.4651723e-05 -4.1653145e-05 -2.7024964e-05 2.4722939e-05 -12.483648 0 462643 -12.483648 -12.483648 1.2236523e-05 2.5059008e-06 8.7120324e-06 2.5491637e-05 -12.483648 0 Loop time of 2.28055 on 1 procs for 910 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4829560351 -12.4836475218 -12.4836475218 Force two-norm initial, final = 0.119339 8.91682e-08 Force max component initial, final = 0.116207 8.35379e-08 Final line search alpha, max atom move = 1 8.35379e-08 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1592 | 2.1592 | 2.1592 | 0.0 | 94.68 Neigh | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.45 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 1.57 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.04 Other | | 0.07416 | | | 3.25 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 462643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462643 -12.479584 -12.479584 6.3200982 1.4559928 -1.1726285 18.67693 -12.479584 0 462700 -12.479777 -12.479777 -0.43906506 1.0016409 0.39746805 -2.7163042 -12.479777 0 462800 -12.479781 -12.479781 0.025636165 -0.12941182 -0.040934913 0.24725522 -12.479781 0 462900 -12.479782 -12.479782 0.040234756 0.13448017 0.075887318 -0.089663224 -12.479782 0 463000 -12.479782 -12.479782 -0.45776396 -0.70305359 -0.37483218 -0.29540611 -12.479782 0 463100 -12.479782 -12.479782 0.016135433 0.016580345 0.013440584 0.018385372 -12.479782 0 463200 -12.479782 -12.479782 -0.021459226 -0.016023004 -0.024433791 -0.023920884 -12.479782 0 463300 -12.479782 -12.479782 0.013866595 0.010096514 0.0027658265 0.028737445 -12.479782 0 463400 -12.479782 -12.479782 9.4038927e-05 0.0013218412 -0.0012423544 0.00020262998 -12.479782 0 463500 -12.479782 -12.479782 -2.3612287e-06 -8.5578274e-06 2.4220795e-05 -2.2746653e-05 -12.479782 0 463600 -12.479782 -12.479782 -1.2967109e-06 -1.2389705e-05 4.3178911e-06 4.1816815e-06 -12.479782 0 463700 -12.479782 -12.479782 -2.4475193e-07 -2.0998078e-07 -2.6840616e-07 -2.5586884e-07 -12.479782 0 463800 -12.479782 -12.479782 9.9381506e-09 -3.4264434e-08 3.2267761e-08 3.1811125e-08 -12.479782 0 463812 -12.479782 -12.479782 2.8183314e-09 1.1840232e-08 2.4862238e-09 -5.8714619e-09 -12.479782 0 Loop time of 2.53453 on 1 procs for 1169 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4795840292 -12.4797824325 -12.4797824325 Force two-norm initial, final = 0.0627572 6.12839e-11 Force max component initial, final = 0.0612346 3.88285e-11 Final line search alpha, max atom move = 0.5 1.94142e-11 Iterations, force evaluations = 1169 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.408 | 2.408 | 2.408 | 0.0 | 95.01 Neigh | 0.005528 | 0.005528 | 0.005528 | 0.0 | 0.22 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 1.13 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.05 Other | | 0.09076 | | | 3.58 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 463812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463812 -12.472046 -12.472046 12.08205 -2.986275 2.6735169 36.558907 -12.472046 0 463900 -12.472755 -12.472755 -0.16845407 -0.73971762 -0.25699551 0.49135093 -12.472755 0 464000 -12.472767 -12.472767 -0.14783927 -0.052686398 -0.091683902 -0.2991475 -12.472767 0 464100 -12.472767 -12.472767 -0.011315072 -0.022093828 -0.071847812 0.059996422 -12.472767 0 464200 -12.472767 -12.472767 0.0033386754 0.006671658 -0.00083493487 0.004179303 -12.472767 0 464300 -12.472767 -12.472767 2.1501373e-05 2.3046267e-06 2.7626991e-05 3.4572501e-05 -12.472767 0 464400 -12.472767 -12.472767 2.1653783e-06 8.2035392e-07 3.5388674e-06 2.1369137e-06 -12.472767 0 464500 -12.472767 -12.472767 5.9089514e-07 8.7503176e-07 8.3293746e-08 8.143599e-07 -12.472767 0 464542 -12.472767 -12.472767 9.4010206e-10 1.9530116e-09 -2.24343e-09 3.1107246e-09 -12.472767 0 Loop time of 2.36682 on 1 procs for 730 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4720459314 -12.4727673335 -12.4727673335 Force two-norm initial, final = 0.122967 3.45679e-11 Force max component initial, final = 0.119891 1.0201e-11 Final line search alpha, max atom move = 0.5 5.10048e-12 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 94.39 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.93 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 0.81 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.09063 | | | 3.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 464542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464542 -12.465923 -12.465923 10.843138 -3.2389187 2.6265803 33.141754 -12.465923 0 464600 -12.466483 -12.466483 0.32473725 -1.9781624 3.0016068 -0.0492326 -12.466483 0 464700 -12.466509 -12.466509 -0.036507741 0.0031034367 -0.13899409 0.02636743 -12.466509 0 464800 -12.466509 -12.466509 -0.0017947196 0.013583337 -0.0081681796 -0.010799316 -12.466509 0 464900 -12.466509 -12.466509 -0.00086891904 -0.0073203267 0.0063529608 -0.0016393912 -12.466509 0 465000 -12.466509 -12.466509 -0.00099573099 -0.0028936122 -0.0020849436 0.0019913628 -12.466509 0 465100 -12.466509 -12.466509 0.0032682956 0.0032453854 0.0037909722 0.0027685292 -12.466509 0 465196 -12.466509 -12.466509 -5.7470024e-06 2.8374689e-05 0.0001693851 -0.00021500079 -12.466509 0 Loop time of 1.3988 on 1 procs for 654 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 = -12.4659232727 -12.4665092808 -12.4665092808 Force two-norm initial, final = 0.111675 9.07795e-07 Force max component initial, final = 0.108735 7.05378e-07 Final line search alpha, max atom move = 1 7.05378e-07 Iterations, force evaluations = 654 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 93.98 Neigh | 0.012623 | 0.012623 | 0.012623 | 0.0 | 0.90 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 1.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.05 Other | | 0.05332 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465196 -12.460747 -12.460747 9.9478075 -2.2567036 2.5167328 29.583393 -12.460747 0 465200 -12.460801 -12.460801 -12.286094 -20.890092 -22.110206 6.142015 -12.460801 0 465300 -12.461199 -12.461199 0.17245331 0.4084728 0.28480949 -0.17592235 -12.461199 0 465400 -12.461201 -12.461201 0.016734268 -0.069436968 0.033211571 0.086428202 -12.461201 0 465500 -12.461201 -12.461201 0.014633923 -0.021866602 0.024065704 0.041702666 -12.461201 0 465600 -12.461201 -12.461201 0.0025610466 0.00029336362 0.0052867059 0.0021030704 -12.461201 0 465700 -12.461201 -12.461201 0.00093158614 -0.0010187327 0.00073553382 0.0030779573 -12.461201 0 465800 -12.461201 -12.461201 -2.8581562e-05 -9.6186488e-06 -0.00043635983 0.0003602338 -12.461201 0 465900 -12.461201 -12.461201 4.5094613e-06 -9.0196903e-05 3.0930175e-05 7.2795112e-05 -12.461201 0 465902 -12.461201 -12.461201 -2.8642301e-09 1.8124161e-07 -7.2750587e-08 -1.1708372e-07 -12.461201 0 Loop time of 1.53293 on 1 procs for 706 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4607466772 -12.4612009861 -12.4612009861 Force two-norm initial, final = 0.0994669 2.42662e-08 Force max component initial, final = 0.0971 5.72849e-09 Final line search alpha, max atom move = 0.5 2.86424e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 94.07 Neigh | 0.014492 | 0.014492 | 0.014492 | 0.0 | 0.95 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 1.20 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.05691 | | | 3.71 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 465902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465902 -12.456581 -12.456581 7.5362096 -2.3951209 1.5899206 23.413829 -12.456581 0 466000 -12.456871 -12.456871 -0.19011664 -0.49188112 -0.10712326 0.028654446 -12.456871 0 466100 -12.456877 -12.456877 0.047216539 -0.12164985 0.20811715 0.055182319 -12.456877 0 466200 -12.456877 -12.456877 0.015671286 -0.02156483 0.1731113 -0.10453262 -12.456877 0 466300 -12.456877 -12.456877 0.1203396 0.18195959 0.052351977 0.12670722 -12.456877 0 466400 -12.456877 -12.456877 -0.007541882 -0.010402925 -0.007225422 -0.0049972986 -12.456877 0 466500 -12.456877 -12.456877 -0.00011623949 0.00068531823 3.723724e-05 -0.0010712739 -12.456877 0 466600 -12.456877 -12.456877 0.00028849144 0.00034666295 0.00015323115 0.00036558022 -12.456877 0 466679 -12.456877 -12.456877 -8.7625904e-06 -1.8119026e-05 -1.3677134e-05 5.5083885e-06 -12.456877 0 Loop time of 1.82197 on 1 procs for 777 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 = -12.456580673 -12.4568774294 -12.4568774294 Force two-norm initial, final = 0.0788727 8.56957e-08 Force max component initial, final = 0.0768796 5.95144e-08 Final line search alpha, max atom move = 1 5.95144e-08 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6796 | 1.6796 | 1.6796 | 0.0 | 92.18 Neigh | 0.035335 | 0.035335 | 0.035335 | 0.0 | 1.94 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 1.11 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.05 Other | | 0.08579 | | | 4.71 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 466679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466679 -12.453343 -12.453343 5.1352305 -2.4501543 0.71344837 17.142398 -12.453343 0 466700 -12.453502 -12.453502 0.10535069 -1.1674229 -0.50272668 1.9862017 -12.453502 0 466800 -12.453521 -12.453521 0.37273546 0.24367423 0.27225056 0.60228161 -12.453521 0 466900 -12.453521 -12.453521 -0.010903576 -0.0023922596 -0.0036287611 -0.026689707 -12.453521 0 467000 -12.453521 -12.453521 0.00084088957 0.00035404899 0.00010599225 0.0020626275 -12.453521 0 467034 -12.453521 -12.453521 -4.573958e-08 2.1576642e-06 -1.6692242e-06 -6.2565872e-07 -12.453521 0 Loop time of 0.787753 on 1 procs for 355 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.453342616 -12.4535207489 -12.4535207489 Force two-norm initial, final = 0.0580298 9.39261e-08 Force max component initial, final = 0.0563044 2.53839e-08 Final line search alpha, max atom move = 0.5 1.2692e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73918 | 0.73918 | 0.73918 | 0.0 | 93.83 Neigh | 0.010436 | 0.010436 | 0.010436 | 0.0 | 1.32 Comm | 0.0093024 | 0.0093024 | 0.0093024 | 0.0 | 1.18 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Other | | 0.02838 | | | 3.60 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 23 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 : 467034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467034 -12.451069 -12.451069 3.4114583 -1.9124417 0.33053598 11.81628 -12.451069 0 467100 -12.451152 -12.451152 0.4296709 0.5967371 0.17828561 0.51398999 -12.451152 0 467200 -12.451153 -12.451153 -0.0039879124 -0.013417456 -0.0070855995 0.0085393183 -12.451153 0 467300 -12.451153 -12.451153 -0.017898316 -0.040017093 -0.026738436 0.013060582 -12.451153 0 467400 -12.451153 -12.451153 -0.00099649925 -0.00019110216 -0.001709293 -0.0010891026 -12.451153 0 467500 -12.451153 -12.451153 -3.3890815e-05 -4.4162151e-05 -9.3678889e-06 -4.8142405e-05 -12.451153 0 467600 -12.451153 -12.451153 -6.7021346e-07 -2.1969904e-06 -3.4889983e-06 3.6753484e-06 -12.451153 0 467676 -12.451153 -12.451153 -1.2795197e-07 1.0531653e-07 -2.3989744e-07 -2.49275e-07 -12.451153 0 Loop time of 1.35515 on 1 procs for 642 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 = -12.4510690294 -12.4511529243 -12.4511529243 Force two-norm initial, final = 0.0401222 1.19335e-09 Force max component initial, final = 0.0388201 8.18933e-10 Final line search alpha, max atom move = 1 8.18933e-10 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 94.79 Neigh | 0.0048637 | 0.0048637 | 0.0048637 | 0.0 | 0.36 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 1.14 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.04958 | | | 3.66 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 467676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467676 -12.449705 -12.449705 2.4332717 -0.83450065 0.48504904 7.6492666 -12.449705 0 467700 -12.449734 -12.449734 1.0643001 1.6585977 0.42529247 1.1090102 -12.449734 0 467800 -12.449737 -12.449737 0.20705448 0.22133992 0.23751297 0.16231054 -12.449737 0 467900 -12.449738 -12.449738 -0.0032234783 -0.059965837 0.043971485 0.0063239165 -12.449738 0 468000 -12.449738 -12.449738 -0.049898963 -0.044382048 -0.099315947 -0.0059988947 -12.449738 0 468100 -12.449738 -12.449738 -0.011639068 -0.0068258802 -0.0057987703 -0.022292554 -12.449738 0 468200 -12.449738 -12.449738 0.0013881332 0.0034159749 0.0043504153 -0.0036019905 -12.449738 0 468300 -12.449738 -12.449738 7.3532278e-05 -4.2826361e-05 -5.1986048e-06 0.0002686218 -12.449738 0 468382 -12.449738 -12.449738 -2.0006671e-08 1.7784681e-08 -7.9948276e-08 2.1435836e-09 -12.449738 0 Loop time of 1.81517 on 1 procs for 706 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4497047715 -12.4497377401 -12.4497377401 Force two-norm initial, final = 0.0257811 1.88936e-08 Force max component initial, final = 0.0251339 3.93431e-09 Final line search alpha, max atom move = 0.5 1.96716e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 93.50 Neigh | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 0.19 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 1.01 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.04 Other | | 0.09537 | | | 5.25 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 468382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468382 -12.44925 -12.44925 0.81952016 -0.26508615 0.15235125 2.5712954 -12.44925 0 468400 -12.449253 -12.449253 -0.01036471 0.0082221509 -0.059082756 0.019766473 -12.449253 0 468500 -12.449254 -12.449254 0.0076658705 -0.021661313 0.016974016 0.027684909 -12.449254 0 468600 -12.449254 -12.449254 0.0020640731 0.0019509298 0.0015792021 0.0026620875 -12.449254 0 468700 -12.449254 -12.449254 7.7736757e-05 0.00011501644 -6.2717413e-05 0.00018091124 -12.449254 0 468745 -12.449254 -12.449254 1.291601e-07 2.6931946e-05 -2.022201e-05 -6.3224551e-06 -12.449254 0 Loop time of 0.842038 on 1 procs for 363 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4492497987 -12.4492535868 -12.4492535868 Force two-norm initial, final = 0.0086591 6.93716e-07 Force max component initial, final = 0.00844965 1.52234e-07 Final line search alpha, max atom move = 0.5 7.61168e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80267 | 0.80267 | 0.80267 | 0.0 | 95.32 Neigh | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.17 Comm | 0.0090163 | 0.0090163 | 0.0090163 | 0.0 | 1.07 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.05 Other | | 0.02845 | | | 3.38 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 468745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468745 -12.449692 -12.449692 -0.74939269 0.29320633 -0.16866132 -2.3727231 -12.449692 0 468800 -12.449697 -12.449697 0.1467152 -0.055436347 0.16621804 0.3293639 -12.449697 0 468900 -12.449697 -12.449697 -0.040069188 -0.013409923 -0.014994976 -0.091802665 -12.449697 0 469000 -12.449697 -12.449697 0.0012986309 0.0030744835 0.0012756605 -0.00045425135 -12.449697 0 469100 -12.449697 -12.449697 0.00095617268 0.0025067431 0.0018012956 -0.0014395206 -12.449697 0 469200 -12.449697 -12.449697 0.00060500022 0.00036433393 0.00048032155 0.00097034519 -12.449697 0 469300 -12.449697 -12.449697 -5.438831e-05 -0.00015216111 -0.00021335149 0.00020234767 -12.449697 0 469400 -12.449697 -12.449697 -0.00020532884 -0.00018174939 -0.00017232502 -0.00026191212 -12.449697 0 469427 -12.449697 -12.449697 -0.00047126648 -0.00042218268 -0.00030869839 -0.00068291836 -12.449697 0 Loop time of 1.4311 on 1 procs for 682 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 = -12.4496920808 -12.4496969304 -12.4496969304 Force two-norm initial, final = 0.00801398 2.84102e-06 Force max component initial, final = 0.00779739 2.24422e-06 Final line search alpha, max atom move = 1 2.24422e-06 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3476 | 1.3476 | 1.3476 | 0.0 | 94.17 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.15 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 1.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.06399 | | | 4.47 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 469427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469427 -12.451052 -12.451052 -2.2922813 0.83331042 -0.4939468 -7.2162076 -12.451052 0 469500 -12.451081 -12.451081 0.13762154 0.11574843 -0.19313758 0.49025377 -12.451081 0 469600 -12.451082 -12.451082 -0.21685267 -0.26133183 -0.37549784 -0.013728329 -12.451082 0 469700 -12.451083 -12.451083 0.0070768969 0.042752236 0.050454367 -0.071975912 -12.451083 0 469800 -12.451083 -12.451083 -0.0029242284 -0.0040555979 -0.0077792627 0.0030621755 -12.451083 0 469900 -12.451083 -12.451083 -0.00039004714 0.0031152074 -0.0033112089 -0.00097413987 -12.451083 0 470000 -12.451083 -12.451083 1.6135504e-05 -5.4248296e-05 -6.8521255e-05 0.00017117606 -12.451083 0 470047 -12.451083 -12.451083 5.2360419e-06 -2.2441706e-06 1.371345e-05 4.2388463e-06 -12.451083 0 Loop time of 2.0197 on 1 procs for 620 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 = -12.4510520156 -12.4510828439 -12.4510828439 Force two-norm initial, final = 0.0243449 5.6862e-08 Force max component initial, final = 0.023713 4.50592e-08 Final line search alpha, max atom move = 1 4.50592e-08 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9236 | 1.9236 | 1.9236 | 0.0 | 95.24 Neigh | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.12 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 0.76 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.07743 | | | 3.83 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 470047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470047 -12.453328 -12.453328 -3.7909841 1.3267836 -0.79992005 -11.899816 -12.453328 0 470100 -12.453411 -12.453411 0.17564752 0.074895781 0.25242684 0.19961993 -12.453411 0 470200 -12.453413 -12.453413 -0.030813833 -0.033086961 0.002199631 -0.061554169 -12.453413 0 470300 -12.453413 -12.453413 -0.044268306 -0.045402501 -0.11760772 0.030205304 -12.453413 0 470400 -12.453413 -12.453413 0.00076093897 0.11987097 0.078433711 -0.19602187 -12.453413 0 470500 -12.453413 -12.453413 0.010881147 0.014376002 0.013850708 0.0044167307 -12.453413 0 470600 -12.453413 -12.453413 -0.00018102148 -0.00064702294 0.0063811964 -0.0062772379 -12.453413 0 470700 -12.453413 -12.453413 -0.0099212922 -0.0137275 -0.0053747743 -0.010661602 -12.453413 0 470800 -12.453413 -12.453413 0.0057701913 0.0059576262 0.0045169878 0.0068359598 -12.453413 0 470882 -12.453413 -12.453413 0.00028777248 0.00010316216 0.00082482376 -6.4668487e-05 -12.453413 0 Loop time of 2.24131 on 1 procs for 835 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 = -12.4533279035 -12.4534134779 -12.4534134779 Force two-norm initial, final = 0.0401258 2.79387e-06 Force max component initial, final = 0.0390997 2.70973e-06 Final line search alpha, max atom move = 1 2.70973e-06 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1411 | 2.1411 | 2.1411 | 0.0 | 95.53 Neigh | 0.0099165 | 0.0099165 | 0.0099165 | 0.0 | 0.44 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.97 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.04 Other | | 0.06749 | | | 3.01 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470882 -12.456538 -12.456538 -5.2527627 1.7643223 -1.1004786 -16.422132 -12.456538 0 470900 -12.45668 -12.45668 0.32167627 -0.12184945 0.81389829 0.27297998 -12.45668 0 471000 -12.456705 -12.456705 0.01255023 0.019629707 0.0091078853 0.0089130994 -12.456705 0 471100 -12.456705 -12.456705 0.0042774558 0.0046616286 0.0025307121 0.0056400266 -12.456705 0 471200 -12.456705 -12.456705 0.0032211438 0.0019675687 0.0030071999 0.0046886629 -12.456705 0 471278 -12.456705 -12.456705 -8.554207e-06 -8.5348184e-06 -3.9458876e-06 -1.3181915e-05 -12.456705 0 Loop time of 0.870725 on 1 procs for 396 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4565382409 -12.4567046753 -12.4567046753 Force two-norm initial, final = 0.0553502 4.59225e-07 Force max component initial, final = 0.0539495 1.11381e-07 Final line search alpha, max atom move = 0.5 5.56904e-08 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82457 | 0.82457 | 0.82457 | 0.0 | 94.70 Neigh | 0.0048935 | 0.0048935 | 0.0048935 | 0.0 | 0.56 Comm | 0.010302 | 0.010302 | 0.010302 | 0.0 | 1.18 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.05 Other | | 0.03042 | | | 3.49 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 13 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 : 471278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471278 -12.460718 -12.460718 -5.9992733 2.9720987 -1.2217419 -19.748177 -12.460718 0 471300 -12.460951 -12.460951 0.63955236 0.58429242 0.84861636 0.48574829 -12.460951 0 471400 -12.460975 -12.460975 -0.039664625 -0.056431067 -0.011086853 -0.051475956 -12.460975 0 471500 -12.460975 -12.460975 -0.061587442 -0.081709188 -0.098124931 -0.0049282064 -12.460975 0 471600 -12.460975 -12.460975 -0.031042064 -0.0023457539 -0.067370023 -0.023410416 -12.460975 0 471700 -12.460975 -12.460975 0.00022294431 0.0016489557 0.0039893456 -0.0049694685 -12.460975 0 471800 -12.460975 -12.460975 0.0038291918 0.00068244709 0.0025828003 0.0082223282 -12.460975 0 471874 -12.460975 -12.460975 -0.00068120283 -0.00083031232 -0.0013021025 8.8806292e-05 -12.460975 0 Loop time of 1.20265 on 1 procs for 596 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 = -12.4607176594 -12.4609753795 -12.4609753795 Force two-norm initial, final = 0.0669749 5.43572e-06 Force max component initial, final = 0.0648607 4.27556e-06 Final line search alpha, max atom move = 1 4.27556e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 94.38 Neigh | 0.0055659 | 0.0055659 | 0.0055659 | 0.0 | 0.46 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 1.28 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.05 Other | | 0.0459 | | | 3.82 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 471874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471874 -12.465844 -12.465844 -7.9997289 2.3620405 -1.6825514 -24.678676 -12.465844 0 471900 -12.466191 -12.466191 0.084778619 1.9483972 -1.7360697 0.042008308 -12.466191 0 472000 -12.466236 -12.466236 -0.001884694 0.01541548 -0.015294111 -0.0057754513 -12.466236 0 472100 -12.466236 -12.466236 0.0022628542 -0.0060628122 0.0045244201 0.0083269548 -12.466236 0 472200 -12.466236 -12.466236 0.029968961 0.016710017 0.036532118 0.036664748 -12.466236 0 472300 -12.466236 -12.466236 0.0039100805 0.0091772809 -0.0055729767 0.0081259372 -12.466236 0 472400 -12.466236 -12.466236 0.00045155903 0.0043448184 0.0050949595 -0.0080851008 -12.466236 0 472500 -12.466236 -12.466236 -0.0021290117 -0.0062649402 -3.204434e-05 -9.0050698e-05 -12.466236 0 472600 -12.466236 -12.466236 0.0019701386 0.00092500927 0.0020696604 0.002915746 -12.466236 0 472700 -12.466236 -12.466236 -1.8062562e-05 -8.9347409e-05 -4.2827274e-05 7.7986997e-05 -12.466236 0 472800 -12.466236 -12.466236 -2.9596815e-07 -9.5195971e-07 -2.0434635e-06 2.1075188e-06 -12.466236 0 472900 -12.466236 -12.466236 7.9346459e-07 8.2214579e-07 6.6238509e-07 8.9586289e-07 -12.466236 0 473000 -12.466236 -12.466236 -3.2702309e-09 -1.8951745e-08 -4.1490528e-08 5.0631581e-08 -12.466236 0 473100 -12.466236 -12.466236 8.6653668e-09 6.1839416e-09 8.8962624e-09 1.0915896e-08 -12.466236 0 473200 -12.466236 -12.466236 -1.1955513e-10 -1.7511768e-10 -2.7545048e-11 -1.5600268e-10 -12.466236 0 473236 -12.466236 -12.466236 -2.729455e-11 9.3016645e-11 -1.1320241e-11 -1.6358005e-10 -12.466236 0 Loop time of 3.05262 on 1 procs for 1362 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 = -12.4658435259 -12.4662361082 -12.4662361082 Force two-norm initial, final = 0.0830832 6.46835e-13 Force max component initial, final = 0.0810318 5.3712e-13 Final line search alpha, max atom move = 1 5.3712e-13 Iterations, force evaluations = 1362 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8593 | 2.8593 | 2.8593 | 0.0 | 93.67 Neigh | 0.029514 | 0.029514 | 0.029514 | 0.0 | 0.97 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 1.11 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.05 Other | | 0.1281 | | | 4.20 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 473236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473236 -12.471889 -12.471889 -9.175 2.7445376 -2.2081139 -28.061424 -12.471889 0 473300 -12.472399 -12.472399 -0.74469132 -0.67586413 -0.99958176 -0.55862806 -12.472399 0 473400 -12.472408 -12.472408 -0.2442792 -0.15718767 -0.33165621 -0.24399374 -12.472408 0 473500 -12.472408 -12.472408 0.011860215 0.032757774 -0.0074513807 0.010274251 -12.472408 0 473600 -12.472408 -12.472408 0.042653011 0.037409013 0.04354836 0.047001661 -12.472408 0 473700 -12.472408 -12.472408 -8.3996964e-05 0.0038964131 -0.0038693604 -0.00027904357 -12.472408 0 473800 -12.472408 -12.472408 -0.0020944588 0.0023119414 -0.0094474751 0.0008521571 -12.472408 0 473862 -12.472408 -12.472408 0.00060206973 0.0010621048 0.00028093477 0.00046316958 -12.472408 0 Loop time of 1.31418 on 1 procs for 626 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 = -12.4718886961 -12.4724080287 -12.4724080287 Force two-norm initial, final = 0.0945594 4.38866e-06 Force max component initial, final = 0.0921059 3.48444e-06 Final line search alpha, max atom move = 1 3.48444e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 93.96 Neigh | 0.014046 | 0.014046 | 0.014046 | 0.0 | 1.07 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 1.23 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.05 Other | | 0.04839 | | | 3.68 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 473862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473862 -12.478752 -12.478752 -10.777282 1.3802668 -2.182503 -31.529608 -12.478752 0 473900 -12.479341 -12.479341 -4.467459 -5.7000475 -2.5342219 -5.1681076 -12.479341 0 474000 -12.479385 -12.479385 -0.17344468 0.076468438 -0.14833672 -0.44846574 -12.479385 0 474100 -12.479389 -12.479389 -0.16955235 0.10364262 -0.35484846 -0.2574512 -12.479389 0 474200 -12.479392 -12.479392 -0.12903391 -0.11814165 -0.25969224 -0.009267852 -12.479392 0 474300 -12.4794 -12.4794 -0.13803941 -0.16620034 -0.16889607 -0.079021818 -12.4794 0 474400 -12.4794 -12.4794 -0.0022111559 -0.02287427 -0.014762782 0.031003585 -12.4794 0 474500 -12.4794 -12.4794 -0.0052093668 -0.014346636 -0.010708625 0.0094271608 -12.4794 0 474600 -12.4794 -12.4794 -8.3783831e-05 0.0054898901 -0.00087158115 -0.0048696604 -12.4794 0 474700 -12.4794 -12.4794 7.2113225e-05 -0.00010219009 0.00017897225 0.00013955751 -12.4794 0 474800 -12.4794 -12.4794 -1.0024541e-05 -1.1512447e-05 -1.8833493e-05 2.7231721e-07 -12.4794 0 474900 -12.4794 -12.4794 6.4933115e-09 6.2707525e-08 3.4085267e-08 -7.7312857e-08 -12.4794 0 474942 -12.4794 -12.4794 2.6508916e-08 2.9976119e-08 1.81859e-08 3.1364731e-08 -12.4794 0 Loop time of 2.32984 on 1 procs for 1080 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4787515708 -12.479399752 -12.479399752 Force two-norm initial, final = 0.105695 1.54697e-10 Force max component initial, final = 0.103447 1.02909e-10 Final line search alpha, max atom move = 1 1.02909e-10 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1995 | 2.1995 | 2.1995 | 0.0 | 94.41 Neigh | 0.018725 | 0.018725 | 0.018725 | 0.0 | 0.80 Comm | 0.027145 | 0.027145 | 0.027145 | 0.0 | 1.17 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.05 Other | | 0.08318 | | | 3.57 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 474942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474942 -12.486083 -12.486083 -10.843123 1.304192 -2.2272214 -31.606341 -12.486083 0 475000 -12.486744 -12.486744 -0.19532721 -0.182854 -0.2231621 -0.17996552 -12.486744 0 475100 -12.486764 -12.486764 0.17760794 0.031591931 -0.073487772 0.57471966 -12.486764 0 475200 -12.486765 -12.486765 -0.060302108 -0.029194702 0.058833685 -0.21054531 -12.486765 0 475300 -12.486765 -12.486765 -0.0047403972 0.0043335027 -0.02592589 0.0073711955 -12.486765 0 475400 -12.486765 -12.486765 -0.022377772 -0.020668923 -0.028936225 -0.017528168 -12.486765 0 475500 -12.486765 -12.486765 0.00095775517 -6.4812907e-05 -0.00048166884 0.0034197473 -12.486765 0 475600 -12.486765 -12.486765 -0.002435507 -0.0025820787 -0.0029475914 -0.0017768511 -12.486765 0 475648 -12.486765 -12.486765 -1.1742282e-07 1.1636386e-05 -1.3668344e-05 1.6796889e-06 -12.486765 0 Loop time of 1.62503 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4860830713 -12.4867648883 -12.4867648883 Force two-norm initial, final = 0.106042 2.20577e-07 Force max component initial, final = 0.103651 5.81677e-08 Final line search alpha, max atom move = 0.5 2.90838e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 93.24 Neigh | 0.018421 | 0.018421 | 0.018421 | 0.0 | 1.13 Comm | 0.018787 | 0.018787 | 0.018787 | 0.0 | 1.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.05 Other | | 0.07159 | | | 4.41 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 475648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475648 -12.493233 -12.493233 -9.3657747 2.7826685 -2.0208352 -28.859157 -12.493233 0 475700 -12.493808 -12.493808 -0.10294221 0.053873883 0.59068182 -0.95338232 -12.493808 0 475800 -12.493841 -12.493841 0.18485446 0.43147531 -0.19991193 0.32300001 -12.493841 0 475900 -12.493843 -12.493843 -0.082467145 -0.19576618 0.0046042466 -0.056239497 -12.493843 0 476000 -12.493843 -12.493843 0.0055984938 0.033098837 -0.047525567 0.031222211 -12.493843 0 476100 -12.493843 -12.493843 0.0052900108 0.0024176836 -0.012676768 0.026129117 -12.493843 0 476200 -12.493843 -12.493843 0.0061556954 -0.044580376 0.053981242 0.009066221 -12.493843 0 476300 -12.493843 -12.493843 -0.010370565 -0.0033283806 -0.0027903231 -0.024992992 -12.493843 0 476400 -12.493843 -12.493843 0.0010134656 -0.0028610563 0.0021751705 0.0037262825 -12.493843 0 476500 -12.493843 -12.493843 9.1158175e-06 3.2489833e-05 -5.8139612e-05 5.2997231e-05 -12.493843 0 476600 -12.493843 -12.493843 2.1918594e-08 1.2685622e-07 3.1041544e-08 -9.2141986e-08 -12.493843 0 476641 -12.493843 -12.493843 -5.297119e-07 -6.8506142e-07 -6.6627076e-07 -2.3780352e-07 -12.493843 0 Loop time of 2.83642 on 1 procs for 993 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 = -12.4932330786 -12.4938432609 -12.4938432609 Force two-norm initial, final = 0.0972711 3.22806e-09 Force max component initial, final = 0.0945991 2.24433e-09 Final line search alpha, max atom move = 1 2.24433e-09 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6308 | 2.6308 | 2.6308 | 0.0 | 92.75 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 0.94 Comm | 0.042846 | 0.042846 | 0.042846 | 0.0 | 1.51 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.04 Other | | 0.1348 | | | 4.75 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 476641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476641 -12.499377 -12.499377 -7.7381636 2.0766059 -1.5481693 -23.742928 -12.499377 0 476700 -12.499762 -12.499762 0.06111879 -0.2444544 0.5402593 -0.11244853 -12.499762 0 476800 -12.499775 -12.499775 -0.031456471 -0.43749025 0.41931805 -0.07619721 -12.499775 0 476900 -12.499777 -12.499777 -0.0032676797 -0.18576007 0.23476939 -0.058812364 -12.499777 0 477000 -12.499778 -12.499778 0.010431273 0.013284181 0.0057739016 0.012235735 -12.499778 0 477100 -12.499778 -12.499778 -0.018093353 -0.0074756698 0.0039114112 -0.050715801 -12.499778 0 477200 -12.499778 -12.499778 -0.021076362 -0.013334622 -0.042369493 -0.0075249693 -12.499778 0 477300 -12.499778 -12.499778 0.0091631602 0.013741542 -0.011643591 0.025391529 -12.499778 0 477400 -12.499778 -12.499778 0.0028201478 0.0069488716 0.0030212302 -0.0015096582 -12.499778 0 477500 -12.499778 -12.499778 0.0011292499 0.002512396 0.00025242296 0.00062293072 -12.499778 0 477600 -12.499778 -12.499778 2.3894408e-05 4.398702e-05 -1.7145369e-05 4.4841575e-05 -12.499778 0 477700 -12.499778 -12.499778 7.8820481e-07 -1.0562289e-05 -1.1923009e-05 2.4849912e-05 -12.499778 0 477783 -12.499778 -12.499778 4.8381919e-06 -3.8123685e-06 1.1556273e-05 6.7706709e-06 -12.499778 0 Loop time of 2.43039 on 1 procs for 1142 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 = -12.4993766286 -12.4997784265 -12.4997784265 Force two-norm initial, final = 0.0799516 4.57403e-08 Force max component initial, final = 0.0777941 3.78551e-08 Final line search alpha, max atom move = 1 3.78551e-08 Iterations, force evaluations = 1142 2281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3062 | 2.3062 | 2.3062 | 0.0 | 94.89 Neigh | 0.0084558 | 0.0084558 | 0.0084558 | 0.0 | 0.35 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 1.11 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.05 Other | | 0.0873 | | | 3.59 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 477783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477783 -12.503222 -12.503222 -5.5015093 -0.72901041 -0.72831437 -15.047203 -12.503222 0 477800 -12.503353 -12.503353 -0.47693694 -0.382081 -0.79411372 -0.2546161 -12.503353 0 477900 -12.503369 -12.503369 0.28433447 0.8221349 -0.12518305 0.15605156 -12.503369 0 478000 -12.503371 -12.503371 -0.15857117 -0.20651092 -0.044665957 -0.22453665 -12.503371 0 478100 -12.503372 -12.503372 -0.11238706 -0.13190245 -0.08960667 -0.11565207 -12.503372 0 478200 -12.503374 -12.503374 -0.020388959 0.0049199448 0.011481129 -0.077567951 -12.503374 0 478300 -12.503374 -12.503374 -0.0058938352 -0.031669076 0.023376975 -0.0093894044 -12.503374 0 478400 -12.503374 -12.503374 0.0074445778 0.00167308 0.010777325 0.009883328 -12.503374 0 478500 -12.503374 -12.503374 0.00024993048 0.00058786675 0.00029353935 -0.00013161466 -12.503374 0 478524 -12.503374 -12.503374 0.00085550922 0.0014052032 0.0002396156 0.00092170885 -12.503374 0 Loop time of 1.76524 on 1 procs for 741 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 = -12.5032222871 -12.5033742125 -12.5033742125 Force two-norm initial, final = 0.0504391 5.88948e-06 Force max component initial, final = 0.0492875 4.6016e-06 Final line search alpha, max atom move = 1 4.6016e-06 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 95.30 Neigh | 0.0065317 | 0.0065317 | 0.0065317 | 0.0 | 0.37 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 1.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.05744 | | | 3.25 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 478524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478524 -12.503761 -12.503761 -0.55625317 -0.87537707 0.65881819 -1.4522006 -12.503761 0 478600 -12.503762 -12.503762 -0.05633079 0.017473228 -0.035389437 -0.15107616 -12.503762 0 478700 -12.503762 -12.503762 -0.021373474 -0.032394924 0.011579946 -0.043305446 -12.503762 0 478800 -12.503762 -12.503762 -0.0061486978 -0.012853182 0.0028558269 -0.0084487385 -12.503762 0 478900 -12.503762 -12.503762 0.0053720587 0.013501498 0.007101745 -0.0044870665 -12.503762 0 479000 -12.503762 -12.503762 7.5132344e-06 -1.8290977e-05 5.9739144e-05 -1.8908464e-05 -12.503762 0 479051 -12.503762 -12.503762 1.6045409e-07 5.0947152e-07 2.4298702e-07 -2.7109627e-07 -12.503762 0 Loop time of 1.45212 on 1 procs for 527 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5037606995 -12.5037620532 -12.5037620532 Force two-norm initial, final = 0.00603534 2.6214e-09 Force max component initial, final = 0.00475577 1.66844e-09 Final line search alpha, max atom move = 0.5 8.34222e-10 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3829 | 1.3829 | 1.3829 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 0.86 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.04 Other | | 0.05603 | | | 3.86 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 479051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479051 -12.500846 -12.500846 4.7536735 -1.0463361 2.1167057 13.190651 -12.500846 0 479100 -12.500949 -12.500949 0.29626282 -0.5485882 1.5048155 -0.067438791 -12.500949 0 479200 -12.500953 -12.500953 -0.035388885 -0.096171976 0.10971353 -0.11970821 -12.500953 0 479300 -12.500953 -12.500953 -0.018832398 -0.01138053 -0.02063129 -0.024485375 -12.500953 0 479400 -12.500953 -12.500953 -7.0110993e-05 -0.00022443642 0.00021548433 -0.00020138089 -12.500953 0 479404 -12.500953 -12.500953 1.1414245e-05 0.00012153854 -0.00010075626 1.3460458e-05 -12.500953 0 Loop time of 1.49861 on 1 procs for 353 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5008458098 -12.5009534999 -12.5009534999 Force two-norm initial, final = 0.0448011 7.52826e-07 Force max component initial, final = 0.0431968 3.98112e-07 Final line search alpha, max atom move = 0.5 1.99056e-07 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4374 | 1.4374 | 1.4374 | 0.0 | 95.92 Neigh | 0.0058901 | 0.0058901 | 0.0058901 | 0.0 | 0.39 Comm | 0.0098453 | 0.0098453 | 0.0098453 | 0.0 | 0.66 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.03 Other | | 0.04495 | | | 3.00 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 479404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479404 -12.495343 -12.495343 8.4841249 -2.6495031 3.0740921 25.027786 -12.495343 0 479500 -12.495703 -12.495703 -0.42477153 -0.026397843 -0.48873774 -0.759179 -12.495703 0 479600 -12.49571 -12.49571 0.28022004 0.53085774 -0.094572358 0.40437473 -12.49571 0 479700 -12.49571 -12.49571 -0.0039632613 -0.18992071 0.11963897 0.058391958 -12.49571 0 479800 -12.495711 -12.495711 -0.0017769578 0.010353358 0.0070826075 -0.022766838 -12.495711 0 479900 -12.495711 -12.495711 0.012097025 0.01056692 0.011863726 0.013860431 -12.495711 0 480000 -12.495711 -12.495711 -0.0042402157 -0.0070529607 -0.0041944217 -0.0014732648 -12.495711 0 480100 -12.495711 -12.495711 8.2995642e-06 1.9653031e-05 9.4767535e-05 -8.9521873e-05 -12.495711 0 480200 -12.495711 -12.495711 -6.9047003e-06 -1.1295852e-05 -1.0640657e-05 1.2224077e-06 -12.495711 0 480242 -12.495711 -12.495711 -3.782303e-06 5.5776868e-06 5.5704016e-06 -2.2494997e-05 -12.495711 0 Loop time of 1.65009 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 = -12.4953432584 -12.4957109138 -12.4957109138 Force two-norm initial, final = 0.0847695 7.90293e-08 Force max component initial, final = 0.0819744 7.36736e-08 Final line search alpha, max atom move = 1 7.36736e-08 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 94.04 Neigh | 0.012141 | 0.012141 | 0.012141 | 0.0 | 0.74 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 1.26 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.06452 | | | 3.91 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 480242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480242 -12.488551 -12.488551 10.887419 -3.2029602 3.6177484 32.247468 -12.488551 0 480300 -12.489106 -12.489106 -0.51072951 -0.79938353 -0.51714895 -0.21565607 -12.489106 0 480400 -12.489127 -12.489127 0.64720941 1.0903056 0.43526119 0.4160614 -12.489127 0 480500 -12.489131 -12.489131 -0.23382432 -0.38146351 -0.23237836 -0.087631076 -12.489131 0 480600 -12.489135 -12.489135 -0.63305927 -1.5714073 -0.63525814 0.3074876 -12.489135 0 480700 -12.489136 -12.489136 -0.017325278 -0.024127678 -0.0028441862 -0.02500397 -12.489136 0 480800 -12.489136 -12.489136 -0.015259787 -0.0073019828 -0.0063425484 -0.03213483 -12.489136 0 480900 -12.489136 -12.489136 -0.00015509723 0.0001925109 -0.00059280519 -6.4997396e-05 -12.489136 0 480923 -12.489136 -12.489136 0.00014824621 -5.6383584e-05 0.00023084944 0.00027027277 -12.489136 0 Loop time of 1.92207 on 1 procs for 681 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 = -12.4885507524 -12.4891361821 -12.4891361821 Force two-norm initial, final = 0.109016 1.21321e-06 Force max component initial, final = 0.105652 8.85427e-07 Final line search alpha, max atom move = 1 8.85427e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8144 | 1.8144 | 1.8144 | 0.0 | 94.40 Neigh | 0.010665 | 0.010665 | 0.010665 | 0.0 | 0.55 Comm | 0.034821 | 0.034821 | 0.034821 | 0.0 | 1.81 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.05 Other | | 0.06112 | | | 3.18 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 480923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480923 -12.48157 -12.48157 11.970873 -2.6298463 3.6957726 34.846692 -12.48157 0 481000 -12.482221 -12.482221 0.39676746 0.56184138 0.14206578 0.48639521 -12.482221 0 481100 -12.482231 -12.482231 -0.0080360647 0.30571959 0.0030885864 -0.33291637 -12.482231 0 481200 -12.482235 -12.482235 -0.12436425 0.14328733 -0.15841817 -0.35796191 -12.482235 0 481300 -12.482235 -12.482235 0.080429793 0.036662966 0.12608936 0.078537053 -12.482235 0 481400 -12.482235 -12.482235 -9.5127758e-05 0.0016802798 0.0010607615 -0.0030264246 -12.482235 0 481500 -12.482235 -12.482235 -0.00058563439 0.0001509797 -0.000164263 -0.0017436199 -12.482235 0 481545 -12.482235 -12.482235 -0.00026685992 -0.00024812997 -0.00021559138 -0.00033685842 -12.482235 0 Loop time of 1.50749 on 1 procs for 622 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 = -12.4815696295 -12.4822350347 -12.4822350347 Force two-norm initial, final = 0.117488 1.56561e-06 Force max component initial, final = 0.11421 1.104e-06 Final line search alpha, max atom move = 1 1.104e-06 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4021 | 1.4021 | 1.4021 | 0.0 | 93.01 Neigh | 0.010242 | 0.010242 | 0.010242 | 0.0 | 0.68 Comm | 0.017724 | 0.017724 | 0.017724 | 0.0 | 1.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.07654 | | | 5.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 481545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481545 -12.475043 -12.475043 11.522085 -3.4565933 4.2473045 33.775544 -12.475043 0 481600 -12.475638 -12.475638 -0.042630069 -0.48868672 0.24849911 0.1122974 -12.475638 0 481700 -12.475656 -12.475656 -0.24479607 -0.540091 -0.16518848 -0.029108716 -12.475656 0 481800 -12.475659 -12.475659 0.10352851 0.28944916 0.30846835 -0.28733197 -12.475659 0 481900 -12.47566 -12.47566 -0.074704942 -0.072088834 -0.061452468 -0.090573525 -12.47566 0 482000 -12.47566 -12.47566 0.010904046 0.019344989 -0.034447479 0.047814628 -12.47566 0 482100 -12.47566 -12.47566 0.0011383138 0.0025724048 0.0008396039 2.9326966e-06 -12.47566 0 482200 -12.47566 -12.47566 -1.0760304e-05 0.00031548711 -4.2227199e-05 -0.00030554082 -12.47566 0 482300 -12.47566 -12.47566 6.6288836e-05 9.2063573e-05 4.5086544e-05 6.1716391e-05 -12.47566 0 482392 -12.47566 -12.47566 9.0948567e-07 1.0871243e-05 -1.3302082e-05 5.159296e-06 -12.47566 0 Loop time of 2.86338 on 1 procs for 847 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 = -12.4750429398 -12.4756604691 -12.4756604691 Force two-norm initial, final = 0.114372 6.13675e-08 Force max component initial, final = 0.110745 4.36307e-08 Final line search alpha, max atom move = 1 4.36307e-08 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 92.76 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 0.51 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 1.33 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Other | | 0.1537 | | | 5.37 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 482392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482392 -12.46929 -12.46929 10.019963 -3.5210003 3.2077895 30.373101 -12.46929 0 482400 -12.469629 -12.469629 -1.2179809 -0.66377659 -0.75003885 -2.2401273 -12.469629 0 482500 -12.469771 -12.469771 0.68012809 1.6529714 0.74798579 -0.36057294 -12.469771 0 482600 -12.469785 -12.469785 -0.078091579 0.22030481 -0.4200602 -0.034519346 -12.469785 0 482700 -12.469787 -12.469787 -0.10121147 -0.21934154 0.16903574 -0.25332862 -12.469787 0 482800 -12.469788 -12.469788 -0.028164705 -0.0013569051 -0.024340212 -0.058796999 -12.469788 0 482900 -12.469788 -12.469788 0.018560872 0.048558304 -0.0055365137 0.012660824 -12.469788 0 483000 -12.469788 -12.469788 0.010460577 0.0061871947 0.015019714 0.010174822 -12.469788 0 483100 -12.469788 -12.469788 0.00030853722 0.0024942319 0.0016262607 -0.003194881 -12.469788 0 483200 -12.469788 -12.469788 0.00034988529 0.00035305999 0.00026270409 0.0004338918 -12.469788 0 483300 -12.469788 -12.469788 3.2019764e-05 7.1854445e-05 1.0298403e-05 1.3906445e-05 -12.469788 0 483400 -12.469788 -12.469788 7.6541643e-07 1.3166318e-06 1.6055764e-06 -6.2595892e-07 -12.469788 0 483463 -12.469788 -12.469788 -4.4422649e-10 -8.7307051e-09 1.0147859e-08 -2.7498338e-09 -12.469788 0 Loop time of 2.74301 on 1 procs for 1071 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4692903146 -12.4697879308 -12.4697879308 Force two-norm initial, final = 0.102766 2.51892e-10 Force max component initial, final = 0.0996307 6.60074e-11 Final line search alpha, max atom move = 0.5 3.30037e-11 Iterations, force evaluations = 1071 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5354 | 2.5354 | 2.5354 | 0.0 | 92.43 Neigh | 0.026784 | 0.026784 | 0.026784 | 0.0 | 0.98 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 1.54 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.04 Other | | 0.1372 | | | 5.00 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 483463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483463 -12.464476 -12.464476 8.4756541 -2.9176276 2.4372559 25.907334 -12.464476 0 483500 -12.464822 -12.464822 0.11006044 0.17284784 0.029558426 0.12777504 -12.464822 0 483600 -12.464843 -12.464843 0.085324549 -0.080771019 0.27578163 0.060963032 -12.464843 0 483700 -12.464852 -12.464852 -0.0032042701 0.032727374 -0.01827952 -0.024060664 -12.464852 0 483800 -12.464852 -12.464852 -0.023508739 0.0098908893 -0.038528496 -0.04188861 -12.464852 0 483900 -12.464852 -12.464852 0.0058494884 0.023128076 0.003059729 -0.0086393398 -12.464852 0 484000 -12.464852 -12.464852 0.0005319127 0.0023681647 0.0049222321 -0.0056946587 -12.464852 0 484100 -12.464852 -12.464852 -0.0009596748 -0.0016292482 0.00021015251 -0.0014599287 -12.464852 0 484169 -12.464852 -12.464852 -8.8864638e-08 6.1464049e-08 -3.9403225e-07 6.5974292e-08 -12.464852 0 Loop time of 2.45207 on 1 procs for 706 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4644761099 -12.4648521258 -12.4648521258 Force two-norm initial, final = 0.0875286 7.5002e-08 Force max component initial, final = 0.0850139 1.7999e-08 Final line search alpha, max atom move = 0.5 8.99949e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3294 | 2.3294 | 2.3294 | 0.0 | 95.00 Neigh | 0.0055897 | 0.0055897 | 0.0055897 | 0.0 | 0.23 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 1.38 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.08226 | | | 3.35 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 484169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484169 -12.46071 -12.46071 6.7262022 -2.3853706 1.8696732 20.694304 -12.46071 0 484200 -12.460926 -12.460926 -0.15618175 -0.23799771 -0.064438889 -0.16610866 -12.460926 0 484300 -12.460944 -12.460944 0.039608174 -0.18860737 -0.02235727 0.32978916 -12.460944 0 484400 -12.460944 -12.460944 0.098883609 0.044444092 0.20091485 0.051291885 -12.460944 0 484500 -12.460945 -12.460945 0.16566754 0.28101493 0.14068883 0.075298843 -12.460945 0 484600 -12.460945 -12.460945 -0.001315325 -0.00075386519 -0.00069546353 -0.0024966462 -12.460945 0 484700 -12.460945 -12.460945 0.0004369032 -0.00063061383 -4.0024262e-05 0.0019813477 -12.460945 0 484800 -12.460945 -12.460945 -0.00044523363 0.00075803467 0.00066068842 -0.002754424 -12.460945 0 484878 -12.460945 -12.460945 7.8887756e-07 -3.8629346e-05 2.9596275e-05 1.1399704e-05 -12.460945 0 Loop time of 1.8586 on 1 procs for 709 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4607097674 -12.4609450719 -12.4609450719 Force two-norm initial, final = 0.0699213 5.75634e-07 Force max component initial, final = 0.0679329 1.26847e-07 Final line search alpha, max atom move = 0.5 6.34233e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7634 | 1.7634 | 1.7634 | 0.0 | 94.88 Neigh | 0.019995 | 0.019995 | 0.019995 | 0.0 | 1.08 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 0.96 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.04 Other | | 0.05632 | | | 3.03 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 484878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484878 -12.457873 -12.457873 5.0200188 -1.8139946 1.3776193 15.496432 -12.457873 0 484900 -12.45799 -12.45799 -2.344492 -2.9918597 -4.9128113 0.87119512 -12.45799 0 485000 -12.458003 -12.458003 0.34923155 0.051408546 0.26886031 0.7274258 -12.458003 0 485100 -12.458005 -12.458005 0.2373158 0.385763 0.20105637 0.12512804 -12.458005 0 485200 -12.458006 -12.458006 -0.028583094 0.073904924 0.074408822 -0.23406303 -12.458006 0 485300 -12.458007 -12.458007 -0.0019285356 -0.0070147962 -0.0014933892 0.0027225787 -12.458007 0 485400 -12.458007 -12.458007 -0.0011786206 -0.0025087633 -0.00040991026 -0.00061718829 -12.458007 0 485500 -12.458007 -12.458007 -2.5725597e-05 -2.7908179e-05 -5.0116135e-05 8.4752304e-07 -12.458007 0 485582 -12.458007 -12.458007 -3.0647176e-07 1.1105239e-07 3.0930215e-07 -1.3397698e-06 -12.458007 0 Loop time of 1.46732 on 1 procs for 704 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4578733886 -12.458006769 -12.458006769 Force two-norm initial, final = 0.0523625 2.44442e-08 Force max component initial, final = 0.0508836 5.02147e-09 Final line search alpha, max atom move = 0.5 2.51074e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 94.56 Neigh | 0.0091877 | 0.0091877 | 0.0091877 | 0.0 | 0.63 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 1.15 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.05286 | | | 3.60 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 485582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485582 -12.456012 -12.456012 2.6258535 -1.7118867 0.35296824 9.2364791 -12.456012 0 485600 -12.456058 -12.456058 -0.2100757 -0.34311982 0.19301123 -0.4801185 -12.456058 0 485700 -12.456064 -12.456064 0.14582637 0.1378314 0.1940612 0.10558651 -12.456064 0 485800 -12.456064 -12.456064 0.0945734 -0.027775474 0.078752952 0.23274272 -12.456064 0 485900 -12.456065 -12.456065 -0.0098395649 -0.0045893922 0.10119976 -0.12612907 -12.456065 0 486000 -12.456065 -12.456065 -0.013834589 -0.03118336 -0.028018337 0.017697931 -12.456065 0 486100 -12.456065 -12.456065 -0.004138564 -0.001137439 -0.0078946364 -0.0033836166 -12.456065 0 486200 -12.456065 -12.456065 -3.0527286e-05 5.835349e-05 8.5699341e-05 -0.00023563469 -12.456065 0 486288 -12.456065 -12.456065 -8.3863392e-09 2.6280089e-06 -2.9263751e-06 2.7320722e-07 -12.456065 0 Loop time of 1.35971 on 1 procs for 706 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 = -12.4560118506 -12.4560650289 -12.4560650289 Force two-norm initial, final = 0.0315117 1.06295e-07 Force max component initial, final = 0.0303349 2.16683e-08 Final line search alpha, max atom move = 0.5 1.08341e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 94.36 Neigh | 0.0041072 | 0.0041072 | 0.0041072 | 0.0 | 0.30 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 1.27 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.05438 | | | 4.00 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486288 -12.455081 -12.455081 1.6420192 -0.59277801 0.42503166 5.0938041 -12.455081 0 486300 -12.455093 -12.455093 -0.011493061 -0.1151874 -0.0032499815 0.083958204 -12.455093 0 486400 -12.455096 -12.455096 0.065370243 0.030185749 0.098361456 0.067563525 -12.455096 0 486500 -12.455096 -12.455096 0.040380762 0.096684131 -0.039367148 0.063825303 -12.455096 0 486600 -12.455096 -12.455096 0.0023576158 -0.0048608021 0.0059341292 0.0059995202 -12.455096 0 486700 -12.455096 -12.455096 -0.0019928889 -0.001653563 -0.001825022 -0.0025000817 -12.455096 0 486800 -12.455096 -12.455096 -0.00019414513 -0.00051355523 -0.0021667019 0.0020978217 -12.455096 0 486897 -12.455096 -12.455096 6.9339839e-05 0.0001492135 7.432643e-05 -1.5520413e-05 -12.455096 0 Loop time of 1.34259 on 1 procs for 609 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 = -12.455081047 -12.4550959133 -12.4550959133 Force two-norm initial, final = 0.0172053 5.50793e-07 Force max component initial, final = 0.0167312 4.90148e-07 Final line search alpha, max atom move = 1 4.90148e-07 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 95.07 Neigh | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.16 Comm | 0.015384 | 0.015384 | 0.015384 | 0.0 | 1.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.04785 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 486897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486897 -12.455081 -12.455081 0.020842587 0.020424412 -0.0099645534 0.052067901 -12.455081 0 486900 -12.455081 -12.455081 -0.00066021563 -0.035030536 0.016341124 0.016708765 -12.455081 0 486984 -12.455081 -12.455081 0.00030740071 0.00054273938 0.00021674372 0.00016271902 -12.455081 0 Loop time of 0.23431 on 1 procs for 87 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 = -12.4550814556 -12.4550814573 -12.4550814573 Force two-norm initial, final = 0.000189887 2.0031e-06 Force max component initial, final = 0.000171035 1.78282e-06 Final line search alpha, max atom move = 1 1.78282e-06 Iterations, force evaluations = 87 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22503 | 0.22503 | 0.22503 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.93 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.05 Other | | 0.006952 | | | 2.97 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486984 -12.456007 -12.456007 -1.5577905 0.61372506 -0.43142842 -4.8556682 -12.456007 0 487000 -12.456019 -12.456019 -1.524954 -0.78887589 -2.7372905 -1.0486957 -12.456019 0 487100 -12.456021 -12.456021 0.010893028 0.02453455 -0.15954506 0.1676896 -12.456021 0 487200 -12.456021 -12.456021 -0.021184896 0.014309604 -0.026682015 -0.051182278 -12.456021 0 487300 -12.456021 -12.456021 0.01473904 0.0080626358 0.022684408 0.013470075 -12.456021 0 487400 -12.456021 -12.456021 -0.0027088495 -0.0057346625 -0.0014839557 -0.00090793041 -12.456021 0 487500 -12.456021 -12.456021 0.002782578 -0.0023895021 0.0071343758 0.0036028603 -12.456021 0 487600 -12.456021 -12.456021 0.0034464073 0.0080553953 -0.00039478338 0.0026786101 -12.456021 0 487700 -12.456021 -12.456021 -0.00052688702 -0.00053217027 0.00021508361 -0.0012635744 -12.456021 0 487800 -12.456021 -12.456021 -0.00016443121 -0.0004739163 -8.6225639e-05 6.6848313e-05 -12.456021 0 487900 -12.456021 -12.456021 -4.9481913e-05 -0.00010789414 -0.00026592926 0.00022537766 -12.456021 0 488000 -12.456021 -12.456021 -7.3778984e-06 1.659005e-05 -3.9146328e-05 4.22583e-07 -12.456021 0 488041 -12.456021 -12.456021 -4.1008856e-09 -1.9616289e-08 -1.9023891e-09 9.2160214e-09 -12.456021 0 Loop time of 2.26752 on 1 procs for 1057 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4560074071 -12.4560213808 -12.4560213808 Force two-norm initial, final = 0.0164264 9.21771e-09 Force max component initial, final = 0.0159502 3.00405e-09 Final line search alpha, max atom move = 0.5 1.50202e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.147 | 2.147 | 2.147 | 0.0 | 94.68 Neigh | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.06 Comm | 0.026059 | 0.026059 | 0.026059 | 0.0 | 1.15 Output | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.05 Other | | 0.09105 | | | 4.02 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 488041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488041 -12.457866 -12.457866 -3.0953986 1.1739217 -0.84442245 -9.6156951 -12.457866 0 488100 -12.45792 -12.45792 -0.17041254 -0.30778848 -0.094853 -0.10859615 -12.45792 0 488200 -12.457921 -12.457921 0.084025805 0.091372306 0.071816465 0.088888642 -12.457921 0 488300 -12.457922 -12.457922 -0.095068818 -0.10163024 -0.059108117 -0.1244681 -12.457922 0 488400 -12.457922 -12.457922 0.028077299 0.22885721 -0.054641982 -0.089983329 -12.457922 0 488500 -12.457922 -12.457922 -0.0066815535 -0.0077255205 -0.0034842275 -0.0088349126 -12.457922 0 488600 -12.457922 -12.457922 -0.00025797631 3.5711858e-05 9.5259326e-05 -0.00090490011 -12.457922 0 488700 -12.457922 -12.457922 8.635466e-05 0.00023320665 7.2477616e-05 -4.662029e-05 -12.457922 0 488750 -12.457922 -12.457922 4.9123062e-08 3.6743166e-06 5.9838934e-06 -9.5108409e-06 -12.457922 0 Loop time of 1.50163 on 1 procs for 709 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4578658963 -12.4579217884 -12.4579217884 Force two-norm initial, final = 0.0325103 1.67104e-07 Force max component initial, final = 0.031584 3.95971e-08 Final line search alpha, max atom move = 0.5 1.97985e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 94.80 Neigh | 0.0047033 | 0.0047033 | 0.0047033 | 0.0 | 0.31 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 1.20 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.05437 | | | 3.62 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 488750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488750 -12.460667 -12.460667 -4.5868254 1.6905658 -1.2516599 -14.199382 -12.460667 0 488800 -12.460787 -12.460787 -0.057239003 -0.0067423472 0.0046077301 -0.16958239 -12.460787 0 488900 -12.460791 -12.460791 -0.010965284 0.01819436 -0.010667907 -0.040422305 -12.460791 0 489000 -12.460791 -12.460791 0.0010650184 -0.0027746987 0.0085721539 -0.0026024001 -12.460791 0 489100 -12.460791 -12.460791 -5.1809659e-05 0.00039499491 -0.00028300615 -0.00026741774 -12.460791 0 489200 -12.460791 -12.460791 -2.3090636e-05 -0.00035739909 0.00015589337 0.00013223382 -12.460791 0 489300 -12.460791 -12.460791 0.00039860598 0.00045324481 0.00047360116 0.00026897196 -12.460791 0 489400 -12.460791 -12.460791 -8.2452237e-05 0.00023945354 -0.00029112735 -0.0001956829 -12.460791 0 489461 -12.460791 -12.460791 -5.9533664e-08 8.3555718e-06 -6.1620401e-06 -2.3721327e-06 -12.460791 0 Loop time of 1.63607 on 1 procs for 711 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4606667948 -12.4607911888 -12.4607911888 Force two-norm initial, final = 0.047992 4.85668e-08 Force max component initial, final = 0.0466334 2.7435e-08 Final line search alpha, max atom move = 0.5 1.37175e-08 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5597 | 1.5597 | 1.5597 | 0.0 | 95.33 Neigh | 0.0029087 | 0.0029087 | 0.0029087 | 0.0 | 0.18 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 1.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.05 Other | | 0.05449 | | | 3.33 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 489461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489461 -12.464424 -12.464424 -6.021908 2.9880815 -2.4980171 -18.555788 -12.464424 0 489500 -12.464636 -12.464636 1.2231506 3.2865322 -0.66298698 1.0459067 -12.464636 0 489600 -12.464649 -12.464649 -0.0083355938 -0.007679133 -0.032761684 0.015434036 -12.464649 0 489700 -12.464649 -12.464649 0.0052013306 -0.004403054 0.0081666233 0.011840422 -12.464649 0 489800 -12.464649 -12.464649 0.00059167343 0.0057067737 -0.0017354252 -0.0021963282 -12.464649 0 489900 -12.464649 -12.464649 0.00017525773 0.00022136377 0.00014193451 0.00016247493 -12.464649 0 490000 -12.464649 -12.464649 1.1162451e-05 0.00012191016 -2.9017581e-05 -5.940523e-05 -12.464649 0 490007 -12.464649 -12.464649 0.00016521606 0.0002676437 0.0003300763 -0.00010207183 -12.464649 0 Loop time of 1.2228 on 1 procs for 546 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 = -12.4644238224 -12.4646487044 -12.4646487044 Force two-norm initial, final = 0.0633654 1.43703e-06 Force max component initial, final = 0.0609282 1.08354e-06 Final line search alpha, max atom move = 1 1.08354e-06 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 94.39 Neigh | 0.0093451 | 0.0093451 | 0.0093451 | 0.0 | 0.76 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 1.20 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.05 Other | | 0.0438 | | | 3.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 490007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490007 -12.46918 -12.46918 -6.7229516 3.3780946 -1.8752358 -21.671714 -12.46918 0 490100 -12.469493 -12.469493 0.045357888 -0.069215532 0.058223268 0.14706593 -12.469493 0 490200 -12.469494 -12.469494 0.05705839 0.073702665 0.12903914 -0.031566638 -12.469494 0 490300 -12.469494 -12.469494 0.036231732 0.067978845 -0.034323308 0.075039659 -12.469494 0 490400 -12.469494 -12.469494 0.019753524 0.055312938 0.043495894 -0.03954826 -12.469494 0 490500 -12.469494 -12.469494 -0.0019032287 -0.0012895653 -0.0086602892 0.0042401683 -12.469494 0 490600 -12.469494 -12.469494 0.00016955852 0.0085377681 0.0006957111 -0.0087248036 -12.469494 0 490700 -12.469494 -12.469494 -0.0006035926 -0.0047648595 -0.0035780601 0.0065321418 -12.469494 0 490800 -12.469494 -12.469494 0.00015993083 0.00042198381 -0.00045908966 0.00051689833 -12.469494 0 490900 -12.469494 -12.469494 3.3139201e-05 3.6472505e-05 -1.1506888e-05 7.4451987e-05 -12.469494 0 490909 -12.469494 -12.469494 -1.6265655e-05 -4.84921e-06 -2.6377789e-05 -1.7569966e-05 -12.469494 0 Loop time of 2.03587 on 1 procs for 902 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 = -12.4691799584 -12.469494282 -12.469494282 Force two-norm initial, final = 0.0736675 1.10576e-07 Force max component initial, final = 0.0711388 8.6564e-08 Final line search alpha, max atom move = 1 8.6564e-08 Iterations, force evaluations = 902 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 94.79 Neigh | 0.0081506 | 0.0081506 | 0.0081506 | 0.0 | 0.40 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 1.14 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.05 Other | | 0.07347 | | | 3.61 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 490909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490909 -12.474817 -12.474817 -8.5700402 3.0035117 -2.7032201 -26.010412 -12.474817 0 491000 -12.47524 -12.47524 -0.10873055 0.050173621 0.042571801 -0.41893708 -12.47524 0 491100 -12.475262 -12.475262 0.015948906 -0.032296623 0.025895343 0.054247999 -12.475262 0 491200 -12.475262 -12.475262 0.017600835 0.038244313 -0.0012008063 0.015758998 -12.475262 0 491300 -12.475262 -12.475262 0.0020561151 0.023319003 0.0034177822 -0.02056844 -12.475262 0 491400 -12.475262 -12.475262 -0.000172321 -0.0003262619 -0.00015002519 -4.0675921e-05 -12.475262 0 491500 -12.475262 -12.475262 1.4048017e-05 0.0001569296 3.4118891e-05 -0.00014890443 -12.475262 0 491600 -12.475262 -12.475262 6.7120841e-06 7.6793585e-06 8.1646708e-06 4.2922231e-06 -12.475262 0 491615 -12.475262 -12.475262 -2.5521528e-10 3.1405456e-09 1.2988434e-08 -1.6894625e-08 -12.475262 0 Loop time of 1.56168 on 1 procs for 706 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4748172923 -12.4752616844 -12.4752616844 Force two-norm initial, final = 0.0879942 5.60571e-09 Force max component initial, final = 0.0853551 1.46942e-09 Final line search alpha, max atom move = 0.5 7.3471e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4768 | 1.4768 | 1.4768 | 0.0 | 94.57 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 0.70 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 1.15 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Other | | 0.05513 | | | 3.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491615 -12.481228 -12.481228 -10.136457 1.8514433 -2.8134679 -29.447347 -12.481228 0 491700 -12.481789 -12.481789 -0.50365836 -1.683217 -0.98287279 1.1551147 -12.481789 0 491800 -12.481794 -12.481794 -0.077809027 0.063100454 -0.21908108 -0.077446452 -12.481794 0 491900 -12.481795 -12.481795 -0.0032149672 -0.050450093 -0.11768452 0.15848971 -12.481795 0 492000 -12.481795 -12.481795 -0.043412428 -0.029103176 0.0064937962 -0.1076279 -12.481795 0 492100 -12.481795 -12.481795 0.0036414027 0.010099964 0.034669517 -0.033845273 -12.481795 0 492200 -12.481795 -12.481795 0.0089314582 0.010707913 0.01811973 -0.0020332678 -12.481795 0 492300 -12.481795 -12.481795 0.014949573 0.010602267 0.016784446 0.017462007 -12.481795 0 492400 -12.481795 -12.481795 -0.001832824 -0.0043562551 8.1624748e-05 -0.0012238418 -12.481795 0 492500 -12.481795 -12.481795 -0.0046277638 2.7194837e-05 -0.0097331622 -0.0041773241 -12.481795 0 492600 -12.481795 -12.481795 -0.00038948411 -0.00028281134 -0.00050146888 -0.00038417212 -12.481795 0 492700 -12.481795 -12.481795 4.001643e-05 2.6704917e-05 3.0916651e-05 6.2427722e-05 -12.481795 0 492713 -12.481795 -12.481795 2.8767226e-06 -9.1651185e-06 -7.0598167e-07 1.8501268e-05 -12.481795 0 Loop time of 2.85948 on 1 procs for 1098 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4812282392 -12.4817952218 -12.4817952218 Force two-norm initial, final = 0.0990106 1.86428e-07 Force max component initial, final = 0.0965976 6.06918e-08 Final line search alpha, max atom move = 0.5 3.03459e-08 Iterations, force evaluations = 1098 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6814 | 2.6814 | 2.6814 | 0.0 | 93.77 Neigh | 0.015522 | 0.015522 | 0.015522 | 0.0 | 0.54 Comm | 0.048674 | 0.048674 | 0.048674 | 0.0 | 1.70 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.04 Other | | 0.1125 | | | 3.93 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 492713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492713 -12.488091 -12.488091 -10.180766 2.0257017 -3.0317186 -29.536281 -12.488091 0 492800 -12.488672 -12.488672 -0.094459335 0.28932125 -0.14707714 -0.42562212 -12.488672 0 492900 -12.488679 -12.488679 -0.20651334 -0.51378404 -0.050752145 -0.055003836 -12.488679 0 493000 -12.488681 -12.488681 0.1868744 0.35465329 0.14791938 0.058050537 -12.488681 0 493100 -12.488684 -12.488684 -0.19232859 -0.053464469 -0.32936239 -0.19415892 -12.488684 0 493200 -12.488684 -12.488684 -0.005656576 0.00049278539 -0.011036956 -0.0064255573 -12.488684 0 493300 -12.488684 -12.488684 -0.0007007896 -0.0035416717 0.0016780736 -0.00023877076 -12.488684 0 493400 -12.488684 -12.488684 0.00018133494 -0.00046779198 0.00068166471 0.00033013209 -12.488684 0 493500 -12.488684 -12.488684 0.00078449925 0.00026541936 0.00261814 -0.00053006157 -12.488684 0 493600 -12.488684 -12.488684 0.00016255438 -0.00010559668 0.00064225139 -4.8991578e-05 -12.488684 0 493700 -12.488684 -12.488684 1.8713817e-05 -2.0480047e-05 7.8373184e-05 -1.7516877e-06 -12.488684 0 493769 -12.488684 -12.488684 5.421337e-07 1.0797014e-07 -9.2659392e-06 1.078437e-05 -12.488684 0 Loop time of 3.62949 on 1 procs for 1056 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4880914446 -12.4886838736 -12.4886838736 Force two-norm initial, final = 0.0995004 5.45569e-08 Force max component initial, final = 0.096847 3.53626e-08 Final line search alpha, max atom move = 0.5 1.76813e-08 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3452 | 3.3452 | 3.3452 | 0.0 | 92.17 Neigh | 0.030793 | 0.030793 | 0.030793 | 0.0 | 0.85 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 2.83 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.03 Other | | 0.1494 | | | 4.12 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 493769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493769 -12.494736 -12.494736 -9.3370778 2.6848219 -3.0076396 -27.688416 -12.494736 0 493800 -12.49522 -12.49522 0.34373835 0.55982622 0.13492614 0.3364627 -12.49522 0 493900 -12.495262 -12.495262 0.070468986 0.14070461 0.043912747 0.026789602 -12.495262 0 494000 -12.495263 -12.495263 0.076552325 0.20321934 0.081434125 -0.054996489 -12.495263 0 494100 -12.495263 -12.495263 0.050842688 0.030156759 0.087933847 0.034437458 -12.495263 0 494200 -12.495263 -12.495263 -0.0048025274 0.022006361 -0.01095114 -0.025462803 -12.495263 0 494300 -12.495263 -12.495263 0.0017505931 0.0070960246 0.00079896762 -0.0026432128 -12.495263 0 494400 -12.495263 -12.495263 0.0039191056 0.0063835774 0.0041331216 0.0012406178 -12.495263 0 494500 -12.495263 -12.495263 -0.0060887879 -0.0091509091 -0.0040953208 -0.0050201339 -12.495263 0 494600 -12.495263 -12.495263 0.00041203707 0.00026826121 0.00077044379 0.00019740622 -12.495263 0 494617 -12.495263 -12.495263 1.6931685e-05 3.1312924e-05 -4.5751849e-05 6.523398e-05 -12.495263 0 Loop time of 1.95008 on 1 procs for 848 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 = -12.4947360808 -12.4952631321 -12.4952631321 Force two-norm initial, final = 0.0935444 3.75089e-07 Force max component initial, final = 0.09075 2.13822e-07 Final line search alpha, max atom move = 1 2.13822e-07 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8318 | 1.8318 | 1.8318 | 0.0 | 93.94 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 0.58 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 1.12 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.05 Other | | 0.0839 | | | 4.30 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 494617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494617 -12.500213 -12.500213 -7.5559085 2.4653797 -2.8311639 -22.301941 -12.500213 0 494700 -12.500554 -12.500554 0.015707056 -0.91886391 0.62236175 0.34362333 -12.500554 0 494800 -12.500557 -12.500557 0.047738847 -0.061089058 0.1024159 0.1018897 -12.500557 0 494900 -12.500558 -12.500558 0.00082352549 0.082802494 -0.073031691 -0.0073002265 -12.500558 0 495000 -12.500559 -12.500559 0.012484517 0.018806974 0.015071222 0.0035753552 -12.500559 0 495100 -12.500559 -12.500559 0.0016706598 -0.0037457416 0.0073352146 0.0014225064 -12.500559 0 495200 -12.500559 -12.500559 0.0086594744 0.014900821 0.01074733 0.00033027174 -12.500559 0 495300 -12.500559 -12.500559 0.00026970422 0.00020103413 6.5115846e-05 0.00054296268 -12.500559 0 495400 -12.500559 -12.500559 0.00046404079 0.00061737028 0.00057779423 0.00019695787 -12.500559 0 495500 -12.500559 -12.500559 2.0219185e-05 1.250921e-05 1.2935571e-05 3.5212775e-05 -12.500559 0 495600 -12.500559 -12.500559 -9.4961002e-09 -2.6284555e-07 -3.9436269e-07 6.2871993e-07 -12.500559 0 495700 -12.500559 -12.500559 3.3964912e-10 -1.2219085e-08 8.8382731e-09 4.3997591e-09 -12.500559 0 495786 -12.500559 -12.500559 -4.8763961e-11 -7.9653562e-09 3.682105e-11 7.7822432e-09 -12.500559 0 Loop time of 2.9147 on 1 procs for 1169 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 = -12.5002126148 -12.5005587316 -12.5005587316 Force two-norm initial, final = 0.0756046 3.65425e-11 Force max component initial, final = 0.0730683 2.60856e-11 Final line search alpha, max atom move = 1 2.60856e-11 Iterations, force evaluations = 1169 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7613 | 2.7613 | 2.7613 | 0.0 | 94.74 Neigh | 0.010447 | 0.010447 | 0.010447 | 0.0 | 0.36 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 1.06 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.05 Other | | 0.1104 | | | 3.79 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 495786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495786 -12.503447 -12.503447 -3.9530907 1.9134125 -1.9565327 -11.816152 -12.503447 0 495800 -12.503531 -12.503531 -0.32135792 1.0545482 -0.2194996 -1.7991223 -12.503531 0 495900 -12.503548 -12.503548 -0.025048319 -0.035047576 -0.011759654 -0.028337726 -12.503548 0 496000 -12.503548 -12.503548 -0.010980484 -0.025757218 0.0036793244 -0.010863558 -12.503548 0 496100 -12.503548 -12.503548 -0.0016906804 -0.0018972796 -0.0032203382 4.5576666e-05 -12.503548 0 496199 -12.503548 -12.503548 -0.00026579787 -0.00026030994 -6.196203e-05 -0.00047512163 -12.503548 0 Loop time of 1.02739 on 1 procs for 413 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 = -12.5034473033 -12.5035480459 -12.5035480459 Force two-norm initial, final = 0.0406165 1.88179e-06 Force max component initial, final = 0.0387014 1.55623e-06 Final line search alpha, max atom move = 1 1.55623e-06 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95912 | 0.95912 | 0.95912 | 0.0 | 93.36 Neigh | 0.0069497 | 0.0069497 | 0.0069497 | 0.0 | 0.68 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 1.07 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.04 Other | | 0.04981 | | | 4.85 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 496199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496199 -12.503356 -12.503356 0.37252916 0.76119606 -0.67054916 1.0269406 -12.503356 0 496200 -12.503356 -12.503356 -0.29577571 -0.13938849 -0.47016114 -0.27777751 -12.503356 0 496300 -12.503357 -12.503357 7.9281988e-05 -0.00048008642 0.00039458108 0.00032335131 -12.503357 0 496400 -12.503357 -12.503357 0.00017703263 -7.8162949e-05 0.00045468818 0.00015457265 -12.503357 0 496500 -12.503357 -12.503357 3.8585788e-06 5.0257095e-06 3.4817217e-06 3.0683051e-06 -12.503357 0 496554 -12.503357 -12.503357 -1.6315545e-09 5.6529764e-09 -2.2174771e-08 1.1627131e-08 -12.503357 0 Loop time of 0.909068 on 1 procs for 355 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5033561617 -12.5033569067 -12.5033569067 Force two-norm initial, final = 0.00478336 6.2208e-09 Force max component initial, final = 0.00336305 1.32119e-09 Final line search alpha, max atom move = 0.5 6.60593e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85183 | 0.85183 | 0.85183 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 2.87 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.05 Other | | 0.03062 | | | 3.37 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 496554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496554 -12.499793 -12.499793 5.4162054 -0.19663195 0.69605711 15.749191 -12.499793 0 496600 -12.49994 -12.49994 0.45441625 1.1024708 -1.0013745 1.2621524 -12.49994 0 496700 -12.499946 -12.499946 -0.0090559919 -0.0068987821 -0.010312133 -0.009957061 -12.499946 0 496800 -12.499946 -12.499946 0.0016150299 0.00082162174 0.002174085 0.0018493829 -12.499946 0 496900 -12.499946 -12.499946 0.00013992506 0.0010111539 -6.4660601e-05 -0.00052671808 -12.499946 0 496909 -12.499946 -12.499946 2.209889e-07 5.3254593e-08 3.9448934e-07 2.1522277e-07 -12.499946 0 Loop time of 1.52531 on 1 procs for 355 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4997933784 -12.4999462924 -12.4999462924 Force two-norm initial, final = 0.0527414 4.28536e-07 Force max component initial, final = 0.0515765 8.9392e-08 Final line search alpha, max atom move = 0.5 4.4696e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 89.33 Neigh | 0.031416 | 0.031416 | 0.031416 | 0.0 | 2.06 Comm | 0.045625 | 0.045625 | 0.045625 | 0.0 | 2.99 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.03 Other | | 0.08519 | | | 5.59 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 496909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496909 -12.493709 -12.493709 9.4856879 -1.2385492 1.8321763 27.863437 -12.493709 0 497000 -12.494148 -12.494148 0.32638485 0.37743212 0.20742291 0.39429954 -12.494148 0 497100 -12.494159 -12.494159 0.0043601545 0.004548197 0.019832763 -0.011300497 -12.494159 0 497200 -12.49416 -12.49416 -0.022600656 -0.020718646 -0.035214206 -0.011869117 -12.49416 0 497300 -12.49416 -12.49416 -0.011236383 -0.0052002095 -0.0064973333 -0.022011607 -12.49416 0 497400 -12.49416 -12.49416 -0.0026823463 -0.0018983984 -0.002675145 -0.0034734956 -12.49416 0 497500 -12.49416 -12.49416 -0.00047019414 -0.00052596447 -0.00039768775 -0.0004869302 -12.49416 0 497600 -12.49416 -12.49416 -0.0003276603 -0.00024403521 -0.00035444064 -0.00038450506 -12.49416 0 497615 -12.49416 -12.49416 -8.8238114e-07 8.8678722e-07 -2.1007071e-06 -1.4332236e-06 -12.49416 0 Loop time of 1.58191 on 1 procs for 706 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4937094719 -12.4941596099 -12.4941596099 Force two-norm initial, final = 0.0934871 7.30268e-07 Force max component initial, final = 0.0912667 1.544e-07 Final line search alpha, max atom move = 0.5 7.72002e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 93.69 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 0.76 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 1.09 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.04 Other | | 0.06978 | | | 4.41 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 497615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497615 -12.486391 -12.486391 12.210488 -2.0368495 3.3621961 35.306118 -12.486391 0 497700 -12.487079 -12.487079 0.92861403 1.0161025 0.99521493 0.77452463 -12.487079 0 497800 -12.487084 -12.487084 -0.0014772631 -0.084347918 0.059537624 0.020378505 -12.487084 0 497900 -12.487084 -12.487084 0.056332402 0.090419712 0.018099865 0.060477629 -12.487084 0 498000 -12.487084 -12.487084 -0.0075621337 -0.039171498 -0.042148636 0.058633733 -12.487084 0 498100 -12.487085 -12.487085 -0.019852654 -0.02163978 -0.023421789 -0.014496391 -12.487085 0 498200 -12.487085 -12.487085 -0.0026163619 0.002034697 -0.001906681 -0.0079771017 -12.487085 0 498300 -12.487085 -12.487085 0.00038834299 0.00099980979 0.00053719449 -0.00037197532 -12.487085 0 498400 -12.487085 -12.487085 -4.8407028e-05 2.7992976e-05 -0.0001302472 -4.2966861e-05 -12.487085 0 498500 -12.487085 -12.487085 -5.9710804e-05 -5.4029106e-05 -9.1902547e-05 -3.3200759e-05 -12.487085 0 498600 -12.487085 -12.487085 -1.3781821e-05 -8.0744841e-06 -1.8906641e-05 -1.4364339e-05 -12.487085 0 498672 -12.487085 -12.487085 -1.4134845e-09 1.6770524e-07 1.3548192e-07 -3.0742761e-07 -12.487085 0 Loop time of 3.83947 on 1 procs for 1057 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4863911709 -12.4870845087 -12.4870845087 Force two-norm initial, final = 0.11879 6.53487e-09 Force max component initial, final = 0.115682 1.47263e-09 Final line search alpha, max atom move = 0.5 7.36317e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6104 | 3.6104 | 3.6104 | 0.0 | 94.03 Neigh | 0.012482 | 0.012482 | 0.012482 | 0.0 | 0.33 Comm | 0.05962 | 0.05962 | 0.05962 | 0.0 | 1.55 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.03 Other | | 0.1555 | | | 4.05 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 498672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498672 -12.478933 -12.478933 12.914664 -1.7966154 2.7596836 37.780925 -12.478933 0 498700 -12.479653 -12.479653 0.24491943 -0.094268051 0.34069065 0.4883357 -12.479653 0 498800 -12.479689 -12.479689 0.17520644 -0.43529792 0.0090476396 0.95186961 -12.479689 0 498900 -12.479697 -12.479697 -0.051712015 -0.39500591 0.070637763 0.16923211 -12.479697 0 499000 -12.4797 -12.4797 0.032712456 0.44177383 -0.43734751 0.093711053 -12.4797 0 499100 -12.479704 -12.479704 0.093079266 0.35190947 0.12794089 -0.20061256 -12.479704 0 499200 -12.479705 -12.479705 -0.17591462 -0.10705982 -0.20110122 -0.21958283 -12.479705 0 499300 -12.479706 -12.479706 -0.052180064 -0.07668839 -0.073139368 -0.0067124342 -12.479706 0 499400 -12.479706 -12.479706 0.0078137323 0.03430483 -0.024422546 0.013558912 -12.479706 0 499500 -12.479706 -12.479706 -0.0014228564 -0.0039437858 -0.00084665772 0.00052187426 -12.479706 0 499540 -12.479706 -12.479706 9.0869099e-05 -0.00014911554 0.00047349156 -5.1768728e-05 -12.479706 0 Loop time of 1.93103 on 1 procs for 868 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 = -12.4789332088 -12.4797058361 -12.4797058361 Force two-norm initial, final = 0.126817 2.27179e-06 Force max component initial, final = 0.123843 1.55268e-06 Final line search alpha, max atom move = 1 1.55268e-06 Iterations, force evaluations = 868 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8283 | 1.8283 | 1.8283 | 0.0 | 94.68 Neigh | 0.009665 | 0.009665 | 0.009665 | 0.0 | 0.50 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 1.15 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.05 Other | | 0.06976 | | | 3.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 499540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499540 -12.475969 -12.475969 6.5172344 1.395124 -0.20920394 18.365783 -12.475969 0 499600 -12.476143 -12.476143 0.10314194 -0.065781747 0.30431201 0.070895548 -12.476143 0 499700 -12.47615 -12.47615 -0.024727853 -0.085761804 0.086546077 -0.074967833 -12.47615 0 499800 -12.47615 -12.47615 -0.036167298 0.050513429 0.017531348 -0.17654667 -12.47615 0 499900 -12.476151 -12.476151 0.017362394 0.19069183 -0.2374537 0.09884905 -12.476151 0 500000 -12.476151 -12.476151 -0.021104421 -8.9086513e-08 -0.060326631 -0.0029865425 -12.476151 0 500100 -12.476151 -12.476151 -0.011849612 -0.026626288 0.0173091 -0.026231649 -12.476151 0 500200 -12.476151 -12.476151 -0.027456712 -0.011247256 -0.055142754 -0.015980127 -12.476151 0 500300 -12.476151 -12.476151 0.0055774931 0.0065888123 0.0042464049 0.005897262 -12.476151 0 500400 -12.476151 -12.476151 -0.0015703026 -0.0041652289 -0.0013739149 0.00082823587 -12.476151 0 500477 -12.476151 -12.476151 -0.0013968068 -0.0015148669 -0.00069617891 -0.0019793747 -12.476151 0 Loop time of 2.22405 on 1 procs for 937 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4759690626 -12.4761510919 -12.4761510919 Force two-norm initial, final = 0.0615012 8.59286e-06 Force max component initial, final = 0.0602288 6.49111e-06 Final line search alpha, max atom move = 1 6.49111e-06 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1004 | 2.1004 | 2.1004 | 0.0 | 94.44 Neigh | 0.006247 | 0.006247 | 0.006247 | 0.0 | 0.28 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 1.10 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.09185 | | | 4.13 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500477 -12.468331 -12.468331 11.96839 -2.4113873 1.6846054 36.631952 -12.468331 0 500500 -12.46899 -12.46899 0.51407689 0.42928352 0.4263993 0.68654786 -12.46899 0 500600 -12.469076 -12.469076 -0.18373979 -0.48835604 0.10007053 -0.16293385 -12.469076 0 500700 -12.469079 -12.469079 -0.11973688 -0.080484576 -0.070145048 -0.20858103 -12.469079 0 500800 -12.469079 -12.469079 0.004803854 0.01363771 -0.02904179 0.029815642 -12.469079 0 500900 -12.469079 -12.469079 -0.0037432145 -0.0039913169 0.0027373649 -0.0099756915 -12.469079 0 501000 -12.469079 -12.469079 -0.0003843048 -0.0010789993 -0.0010458452 0.00097193014 -12.469079 0 501013 -12.469079 -12.469079 0.00043742017 0.0011901833 0.00029431778 -0.00017224058 -12.469079 0 Loop time of 1.09641 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4683308485 -12.4690787274 -12.4690787274 Force two-norm initial, final = 0.12298 4.33065e-06 Force max component initial, final = 0.12016 3.9062e-06 Final line search alpha, max atom move = 1 3.9062e-06 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 94.03 Neigh | 0.0076158 | 0.0076158 | 0.0076158 | 0.0 | 0.69 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 1.25 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.04334 | | | 3.95 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 501013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501013 -12.462245 -12.462245 9.8929709 -3.4685345 0.68513348 32.462314 -12.462245 0 501100 -12.462829 -12.462829 -0.42558908 0.030028312 -0.4504141 -0.85638146 -12.462829 0 501200 -12.462835 -12.462835 0.085294879 0.22723309 0.23354876 -0.20489721 -12.462835 0 501300 -12.462839 -12.462839 0.045958567 -0.037475051 -0.1249272 0.30027795 -12.462839 0 501400 -12.462844 -12.462844 -0.003763217 0.066461799 0.012856152 -0.090607602 -12.462844 0 501500 -12.462844 -12.462844 -0.042114677 -0.047181603 -0.03208957 -0.047072858 -12.462844 0 501600 -12.462844 -12.462844 -0.011744161 0.0017025769 -0.0056362086 -0.031298852 -12.462844 0 501700 -12.462844 -12.462844 -0.0076162437 -0.002577852 -0.01476473 -0.0055061489 -12.462844 0 501800 -12.462844 -12.462844 0.001793151 -0.015727 0.0064387779 0.014667675 -12.462844 0 501900 -12.462844 -12.462844 0.007242499 -0.0045716744 0.013490842 0.012808329 -12.462844 0 502000 -12.462844 -12.462844 -0.002090847 -0.0033329113 -0.0029312095 -8.4203506e-06 -12.462844 0 502100 -12.462844 -12.462844 0.00039039114 0.00053901831 0.00024380587 0.00038834925 -12.462844 0 502188 -12.462844 -12.462844 -9.2202399e-06 1.1096544e-05 -1.3924334e-05 -2.483293e-05 -12.462844 0 Loop time of 2.74814 on 1 procs for 1175 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 = -12.4622451606 -12.4628444733 -12.4628444733 Force two-norm initial, final = 0.109271 1.04701e-07 Force max component initial, final = 0.106532 8.14929e-08 Final line search alpha, max atom move = 1 8.14929e-08 Iterations, force evaluations = 1175 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5922 | 2.5922 | 2.5922 | 0.0 | 94.33 Neigh | 0.013135 | 0.013135 | 0.013135 | 0.0 | 0.48 Comm | 0.030854 | 0.030854 | 0.030854 | 0.0 | 1.12 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.05 Other | | 0.1103 | | | 4.01 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 502188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502188 -12.457173 -12.457173 9.2129522 -2.5828238 1.5886523 28.633028 -12.457173 0 502200 -12.457524 -12.457524 -1.0384236 -0.57995839 -1.3899524 -1.1453599 -12.457524 0 502300 -12.457609 -12.457609 0.012769322 -0.061841186 0.02995155 0.070197602 -12.457609 0 502400 -12.45761 -12.45761 0.056959519 0.037722727 -0.037458159 0.17061399 -12.45761 0 502500 -12.457611 -12.457611 0.0025511528 0.002101745 0.011235747 -0.0056840335 -12.457611 0 502600 -12.457611 -12.457611 8.3780465e-05 -6.3534277e-05 7.9637701e-05 0.00023523797 -12.457611 0 502609 -12.457611 -12.457611 -6.0047899e-05 -0.00018523013 -6.5964268e-05 7.1050705e-05 -12.457611 0 Loop time of 0.897845 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4571729598 -12.4576105187 -12.4576105187 Force two-norm initial, final = 0.0962773 1.42569e-06 Force max component initial, final = 0.0940061 6.08389e-07 Final line search alpha, max atom move = 1 6.08389e-07 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84296 | 0.84296 | 0.84296 | 0.0 | 93.89 Neigh | 0.0081813 | 0.0081813 | 0.0081813 | 0.0 | 0.91 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 1.26 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.03479 | | | 3.88 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 502609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502609 -12.453049 -12.453049 7.4831606 -2.2527658 1.2928202 23.409427 -12.453049 0 502700 -12.453344 -12.453344 0.076199935 0.07065643 0.046571221 0.11137215 -12.453344 0 502800 -12.453344 -12.453344 0.019937124 0.083342025 -0.031382039 0.0078513852 -12.453344 0 502900 -12.453344 -12.453344 0.0048575459 0.0049509239 0.0016713613 0.0079503525 -12.453344 0 503000 -12.453344 -12.453344 0.010327284 0.014876032 0.0065985022 0.0095073176 -12.453344 0 503100 -12.453344 -12.453344 -0.0015835291 0.0068862289 -0.015883633 0.0042468169 -12.453344 0 503200 -12.453344 -12.453344 -0.004190903 0.00022396642 -0.0066608295 -0.0061358459 -12.453344 0 503300 -12.453344 -12.453344 0.00011964508 0.00068787805 -0.00017307315 -0.00015586967 -12.453344 0 503335 -12.453344 -12.453344 -1.6145015e-06 1.5717037e-05 -1.4360363e-05 -6.2001785e-06 -12.453344 0 Loop time of 1.82274 on 1 procs for 726 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4530493703 -12.4533443832 -12.4533443832 Force two-norm initial, final = 0.0787554 2.31743e-07 Force max component initial, final = 0.0768845 5.16377e-08 Final line search alpha, max atom move = 0.5 2.58189e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.703 | 1.703 | 1.703 | 0.0 | 93.43 Neigh | 0.0071838 | 0.0071838 | 0.0071838 | 0.0 | 0.39 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 1.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.09288 | | | 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 503335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503335 -12.449887 -12.449887 4.3825604 -2.4059077 -0.47836749 16.031956 -12.449887 0 503400 -12.450038 -12.450038 0.2670058 -0.036965993 0.08258563 0.75539778 -12.450038 0 503500 -12.450052 -12.450052 -0.040562188 0.21169054 -0.22587551 -0.1075016 -12.450052 0 503600 -12.450052 -12.450052 0.0058571109 -0.01298817 0.043936851 -0.013377348 -12.450052 0 503700 -12.450052 -12.450052 -0.016253367 -0.028071011 -0.022634038 0.0019449484 -12.450052 0 503800 -12.450052 -12.450052 0.0074224347 0.012828661 0.012962011 -0.0035233675 -12.450052 0 503900 -12.450052 -12.450052 -0.0040075656 -0.0071575221 -0.010197379 0.0053322043 -12.450052 0 504000 -12.450052 -12.450052 0.00018366337 0.00038876052 0.00078108038 -0.00061885079 -12.450052 0 504100 -12.450052 -12.450052 1.4471802e-06 -5.7654965e-06 -3.6687278e-06 1.3775765e-05 -12.450052 0 504101 -12.450052 -12.450052 0.0001125125 0.00015113698 0.00012482144 6.1579066e-05 -12.450052 0 Loop time of 2.21827 on 1 procs for 766 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 = -12.4498867277 -12.4500521534 -12.4500521534 Force two-norm initial, final = 0.0544036 6.7871e-07 Force max component initial, final = 0.0526705 4.96661e-07 Final line search alpha, max atom move = 1 4.96661e-07 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.099 | 2.099 | 2.099 | 0.0 | 94.62 Neigh | 0.007163 | 0.007163 | 0.007163 | 0.0 | 0.32 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 0.90 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.04 Other | | 0.09102 | | | 4.10 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 504101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504101 -12.447656 -12.447656 3.3558002 -1.3667866 -0.30373832 11.737925 -12.447656 0 504200 -12.44774 -12.44774 -0.27022919 0.17800683 -0.51024049 -0.4784539 -12.44774 0 504300 -12.447741 -12.447741 -0.0028524636 0.009584151 0.044505783 -0.062647325 -12.447741 0 504400 -12.447741 -12.447741 -0.0097339435 -0.039605152 -0.025340943 0.035744264 -12.447741 0 504500 -12.447741 -12.447741 0.0017517301 0.0039746839 0.0036031677 -0.0023226612 -12.447741 0 504600 -12.447741 -12.447741 -0.00185446 0.0012723946 0.00092413067 -0.0077599053 -12.447741 0 504700 -12.447741 -12.447741 -0.00012805212 -6.644571e-05 -7.5032253e-05 -0.0002426784 -12.447741 0 504734 -12.447741 -12.447741 -3.5647179e-05 0.0001122834 0.00011630337 -0.0003355283 -12.447741 0 Loop time of 1.61864 on 1 procs for 633 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 = -12.4476564818 -12.4477407119 -12.4477407119 Force two-norm initial, final = 0.0396196 1.23167e-06 Force max component initial, final = 0.0385716 1.10257e-06 Final line search alpha, max atom move = 1 1.10257e-06 Iterations, force evaluations = 633 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5067 | 1.5067 | 1.5067 | 0.0 | 93.08 Neigh | 0.0037599 | 0.0037599 | 0.0037599 | 0.0 | 0.23 Comm | 0.028323 | 0.028323 | 0.028323 | 0.0 | 1.75 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.07903 | | | 4.88 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 504734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504734 -12.446338 -12.446338 1.7051744 -0.82498514 -0.59269767 6.5332061 -12.446338 0 504800 -12.446365 -12.446365 0.047023668 0.06160348 0.034935365 0.044532157 -12.446365 0 504900 -12.446365 -12.446365 0.01085068 -0.00035498678 0.010897864 0.022009161 -12.446365 0 505000 -12.446366 -12.446366 -0.00049383925 -0.017820602 0.0016069772 0.014732107 -12.446366 0 505100 -12.446366 -12.446366 0.0031063388 0.00036001808 -0.00069830117 0.0096572994 -12.446366 0 505200 -12.446366 -12.446366 0.00018933412 -5.1622538e-05 0.00066993429 -5.030941e-05 -12.446366 0 505259 -12.446366 -12.446366 -1.0630146e-05 -2.2715389e-05 5.3017639e-06 -1.4476812e-05 -12.446366 0 Loop time of 1.01293 on 1 procs for 525 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 = -12.4463379321 -12.4463655496 -12.4463655496 Force two-norm initial, final = 0.0221984 1.95319e-07 Force max component initial, final = 0.0214723 7.46634e-08 Final line search alpha, max atom move = 1 7.46634e-08 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95791 | 0.95791 | 0.95791 | 0.0 | 94.57 Neigh | 0.0028322 | 0.0028322 | 0.0028322 | 0.0 | 0.28 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 1.21 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.03933 | | | 3.88 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505259 -12.445905 -12.445905 0.78920417 -0.24140228 0.10586735 2.5031474 -12.445905 0 505300 -12.445909 -12.445909 0.040894289 0.049676375 0.055847134 0.017159359 -12.445909 0 505400 -12.445909 -12.445909 0.00055691257 0.0042596749 0.0065295114 -0.0091184486 -12.445909 0 505500 -12.445909 -12.445909 -0.0018669342 -0.0010361143 -0.00076983862 -0.0037948496 -12.445909 0 505600 -12.445909 -12.445909 -1.6841445e-05 -2.3774637e-05 -2.2712823e-05 -4.0368769e-06 -12.445909 0 505617 -12.445909 -12.445909 -8.3328394e-08 -4.9909656e-07 -8.1975825e-07 1.0688696e-06 -12.445909 0 Loop time of 0.793464 on 1 procs for 358 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4459050972 -12.4459086788 -12.4459086788 Force two-norm initial, final = 0.00841851 7.03606e-08 Force max component initial, final = 0.0082276 1.4995e-08 Final line search alpha, max atom move = 0.5 7.49751e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 95.20 Neigh | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.21 Comm | 0.0084448 | 0.0084448 | 0.0084448 | 0.0 | 1.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.05 Other | | 0.02743 | | | 3.46 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 505617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505617 -12.446359 -12.446359 -0.76412074 0.29276474 -0.156125 -2.4290019 -12.446359 0 505700 -12.446363 -12.446363 -0.0069252454 0.15585787 0.033947485 -0.21058109 -12.446363 0 505800 -12.446363 -12.446363 0.0056444422 -0.0024921529 0.010865804 0.008559675 -12.446363 0 505900 -12.446363 -12.446363 0.00021753026 0.00011896372 0.0002018619 0.00033176515 -12.446363 0 505971 -12.446363 -12.446363 -1.5684037e-07 -3.3548274e-06 -1.0347668e-06 3.9190731e-06 -12.446363 0 Loop time of 0.719109 on 1 procs for 354 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4463591928 -12.4463625997 -12.4463625997 Force two-norm initial, final = 0.0081969 1.94875e-08 Force max component initial, final = 0.00798417 1.28821e-08 Final line search alpha, max atom move = 0.5 6.44103e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68032 | 0.68032 | 0.68032 | 0.0 | 94.61 Neigh | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.14 Comm | 0.0086002 | 0.0086002 | 0.0086002 | 0.0 | 1.20 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.02872 | | | 3.99 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 505971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505971 -12.447702 -12.447702 -2.2803058 0.80064962 -0.41106052 -7.2305066 -12.447702 0 506000 -12.447728 -12.447728 -0.00236048 -0.11730777 -0.40584773 0.51607406 -12.447728 0 506100 -12.447732 -12.447732 0.10726092 -0.18274065 0.45489317 0.049630254 -12.447732 0 506200 -12.447732 -12.447732 0.0037248786 0.019706442 0.047558891 -0.056090698 -12.447732 0 506300 -12.447732 -12.447732 0.016747915 0.027569789 -0.00011667829 0.022790634 -12.447732 0 506400 -12.447732 -12.447732 -0.006660706 -0.0012694179 -0.011533737 -0.0071789627 -12.447732 0 506500 -12.447732 -12.447732 -9.2553512e-05 0.0080957323 -0.0081410786 -0.00023231433 -12.447732 0 506600 -12.447732 -12.447732 0.001463373 0.0016930099 0.0023847592 0.0003123498 -12.447732 0 506688 -12.447732 -12.447732 -2.9603536e-05 -7.84784e-05 2.2785969e-05 -3.3118177e-05 -12.447732 0 Loop time of 1.77978 on 1 procs for 717 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 = -12.4477015982 -12.4477324458 -12.4477324458 Force two-norm initial, final = 0.0243651 4.40113e-07 Force max component initial, final = 0.023766 2.57922e-07 Final line search alpha, max atom move = 1 2.57922e-07 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6798 | 1.6798 | 1.6798 | 0.0 | 94.38 Neigh | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 0.12 Comm | 0.038621 | 0.038621 | 0.038621 | 0.0 | 2.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.05 Other | | 0.05819 | | | 3.27 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 506688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506688 -12.449948 -12.449948 -3.7660417 1.2667665 -0.6606898 -11.904202 -12.449948 0 506700 -12.450017 -12.450017 -0.27781618 -0.87176468 -0.15644669 0.19476282 -12.450017 0 506800 -12.450033 -12.450033 -0.0053007394 -0.0050852283 -0.036251785 0.025434795 -12.450033 0 506900 -12.450033 -12.450033 -0.00095352974 0.00045556819 -0.0081193042 0.0048031468 -12.450033 0 507000 -12.450033 -12.450033 -0.0017650727 -0.0033095982 0.016114993 -0.018100613 -12.450033 0 507100 -12.450033 -12.450033 0.0038545187 -0.00010188898 0.0066581997 0.0050072452 -12.450033 0 507200 -12.450033 -12.450033 -0.00062029404 -0.0011501707 -0.0014256091 0.0007148977 -12.450033 0 507300 -12.450033 -12.450033 -0.0023573145 -0.0038369379 -0.0008628649 -0.0023721405 -12.450033 0 507398 -12.450033 -12.450033 0.00055296819 0.00058606425 -5.3964894e-05 0.0011268052 -12.450033 0 Loop time of 1.83249 on 1 procs for 710 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 = -12.4499476232 -12.450032952 -12.450032952 Force two-norm initial, final = 0.0400936 4.4841e-06 Force max component initial, final = 0.0391239 3.70332e-06 Final line search alpha, max atom move = 1 3.70332e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7375 | 1.7375 | 1.7375 | 0.0 | 94.81 Neigh | 0.0050249 | 0.0050249 | 0.0050249 | 0.0 | 0.27 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 1.03 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.05 Other | | 0.07002 | | | 3.82 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 507398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507398 -12.453119 -12.453119 -5.2219038 1.6755043 -0.90540718 -16.435808 -12.453119 0 507400 -12.453127 -12.453127 -1.5681024 -2.0319401 -2.0494784 -0.62288878 -12.453127 0 507500 -12.453281 -12.453281 0.61563149 0.21584086 1.4644726 0.16658104 -12.453281 0 507600 -12.453284 -12.453284 0.013807958 0.19098847 0.078722636 -0.22828724 -12.453284 0 507700 -12.453284 -12.453284 -0.087009736 -0.12594522 -0.012105626 -0.12297836 -12.453284 0 507800 -12.453285 -12.453285 0.0022373473 0.0095501005 0.0012307736 -0.0040688321 -12.453285 0 507900 -12.453285 -12.453285 0.0066038048 0.0096479545 0.010203781 -4.0320588e-05 -12.453285 0 508000 -12.453285 -12.453285 0.0002718988 0.00013102579 0.00039121093 0.00029345969 -12.453285 0 508100 -12.453285 -12.453285 3.1653082e-05 0.00012859171 -6.5900641e-05 3.2268181e-05 -12.453285 0 508102 -12.453285 -12.453285 -6.3820918e-07 -5.2953986e-06 4.0431776e-06 -6.6240657e-07 -12.453285 0 Loop time of 2.06382 on 1 procs for 704 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4531185556 -12.4532846149 -12.4532846149 Force two-norm initial, final = 0.0553296 1.04469e-07 Force max component initial, final = 0.0540079 2.34122e-08 Final line search alpha, max atom move = 0.5 1.17061e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9542 | 1.9542 | 1.9542 | 0.0 | 94.69 Neigh | 0.0065053 | 0.0065053 | 0.0065053 | 0.0 | 0.32 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 0.90 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.08359 | | | 4.05 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: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508102 -12.457253 -12.457253 -5.9737873 2.8537587 -0.97734913 -19.797771 -12.457253 0 508200 -12.457511 -12.457511 -0.070494934 -0.2130242 0.068049543 -0.066510147 -12.457511 0 508300 -12.457511 -12.457511 0.056149941 0.042603256 0.089514623 0.036331945 -12.457511 0 508400 -12.457511 -12.457511 -0.019296823 -0.025445453 -0.014613062 -0.017831955 -12.457511 0 508500 -12.457511 -12.457511 -0.0012118683 0.00012969985 -7.0238137e-05 -0.0036950665 -12.457511 0 508600 -12.457511 -12.457511 0.007072914 0.0092503575 0.0054548248 0.0065135595 -12.457511 0 508700 -12.457511 -12.457511 -4.9664098e-06 -6.3962203e-05 -4.2632986e-06 5.3326272e-05 -12.457511 0 508800 -12.457511 -12.457511 -5.1324252e-06 -5.3110584e-06 7.843875e-06 -1.7930092e-05 -12.457511 0 508808 -12.457511 -12.457511 -1.9809724e-08 7.166918e-09 -4.07979e-08 -2.5798188e-08 -12.457511 0 Loop time of 2.97445 on 1 procs for 706 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4572527881 -12.4575109013 -12.4575109013 Force two-norm initial, final = 0.067042 7.38796e-09 Force max component initial, final = 0.0650397 1.81886e-09 Final line search alpha, max atom move = 0.5 9.09432e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7564 | 2.7564 | 2.7564 | 0.0 | 92.67 Neigh | 0.042374 | 0.042374 | 0.042374 | 0.0 | 1.42 Comm | 0.039159 | 0.039159 | 0.039159 | 0.0 | 1.32 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.03 Other | | 0.1355 | | | 4.56 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 15 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 : 508808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508808 -12.46235 -12.46235 -8.0051199 2.2009327 -1.3712489 -24.845044 -12.46235 0 508900 -12.462744 -12.462744 -0.38524805 -0.77238096 0.49404851 -0.87741172 -12.462744 0 509000 -12.462745 -12.462745 -0.0029148307 -0.0746578 0.19580437 -0.12989106 -12.462745 0 509100 -12.462746 -12.462746 0.11106106 0.087030394 0.26004537 -0.013892581 -12.462746 0 509200 -12.462747 -12.462747 0.2456869 0.27924153 0.2854471 0.17237209 -12.462747 0 509300 -12.462747 -12.462747 -0.03612814 -0.051502292 -0.04922352 -0.0076586088 -12.462747 0 509400 -12.462747 -12.462747 0.010379013 0.020588888 0.018802783 -0.0082546323 -12.462747 0 509500 -12.462747 -12.462747 -0.0031327818 -0.011001996 -0.010996493 0.012600144 -12.462747 0 509600 -12.462747 -12.462747 -0.00037164663 -0.0004805011 -0.00035586526 -0.00027857355 -12.462747 0 509700 -12.462747 -12.462747 -8.434962e-06 3.7590532e-05 1.7724357e-05 -8.0619775e-05 -12.462747 0 509800 -12.462747 -12.462747 4.9970952e-06 5.3035846e-06 5.8525221e-06 3.8351789e-06 -12.462747 0 509865 -12.462747 -12.462747 -7.8985738e-10 1.06133e-09 -2.6762082e-09 -7.5469398e-10 -12.462747 0 Loop time of 2.69672 on 1 procs for 1057 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4623504391 -12.4627468789 -12.4627468789 Force two-norm initial, final = 0.0835289 3.88343e-10 Force max component initial, final = 0.081598 9.36885e-11 Final line search alpha, max atom move = 0.5 4.68442e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5152 | 2.5152 | 2.5152 | 0.0 | 93.27 Neigh | 0.013467 | 0.013467 | 0.013467 | 0.0 | 0.50 Comm | 0.05066 | 0.05066 | 0.05066 | 0.0 | 1.88 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.05 Other | | 0.1159 | | | 4.30 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 509865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509865 -12.468395 -12.468395 -8.9009023 2.9166623 -1.3272828 -28.292086 -12.468395 0 509900 -12.468876 -12.468876 -0.23089928 -0.83181835 0.24440792 -0.1052874 -12.468876 0 510000 -12.468908 -12.468908 -0.16864552 -0.28523137 0.0089456684 -0.22965085 -12.468908 0 510100 -12.468912 -12.468912 -0.26949831 -0.19428553 -0.3000816 -0.3141278 -12.468912 0 510200 -12.468915 -12.468915 -0.13162351 -0.027102941 -0.35166838 -0.016099198 -12.468915 0 510300 -12.468921 -12.468921 0.075740606 0.020395045 0.230797 -0.023970225 -12.468921 0 510400 -12.468921 -12.468921 0.00535966 0.0063304298 0.0061442993 0.0036042508 -12.468921 0 510500 -12.468921 -12.468921 0.00038557498 0.00066937173 0.00072638987 -0.00023903667 -12.468921 0 510518 -12.468921 -12.468921 -0.00011058187 1.2589923e-05 -0.0003247107 -1.9624826e-05 -12.468921 0 Loop time of 1.46289 on 1 procs for 653 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 = -12.4683947327 -12.468920928 -12.468920928 Force two-norm initial, final = 0.0952051 1.332e-06 Force max component initial, final = 0.0928851 1.06567e-06 Final line search alpha, max atom move = 1 1.06567e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3815 | 1.3815 | 1.3815 | 0.0 | 94.43 Neigh | 0.014712 | 0.014712 | 0.014712 | 0.0 | 1.01 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 1.14 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.04923 | | | 3.37 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 34 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 : 510518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510518 -12.475307 -12.475307 -11.285027 0.7796798 -2.276362 -32.3584 -12.475307 0 510600 -12.475966 -12.475966 0.57639141 -0.11410956 1.1483046 0.69497915 -12.475966 0 510700 -12.47598 -12.47598 0.46891546 0.79231959 0.40122013 0.21320665 -12.47598 0 510800 -12.475984 -12.475984 -0.1163963 -0.07222481 0.1421803 -0.41914439 -12.475984 0 510900 -12.475989 -12.475989 -0.0005721396 0.046407908 -0.039548509 -0.0085758183 -12.475989 0 511000 -12.475989 -12.475989 -0.0078345762 0.00072393409 0.0019522366 -0.026179899 -12.475989 0 511100 -12.475989 -12.475989 0.016868004 0.017254443 0.008475332 0.024874237 -12.475989 0 511200 -12.475989 -12.475989 -0.0072000837 -0.0075606686 -0.0069945365 -0.007045046 -12.475989 0 511252 -12.475989 -12.475989 6.640998e-05 -9.1229543e-05 0.00014337678 0.00014708271 -12.475989 0 Loop time of 1.53123 on 1 procs for 734 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 = -12.4753068174 -12.4759887722 -12.4759887722 Force two-norm initial, final = 0.108418 1.25051e-06 Force max component initial, final = 0.106192 4.82695e-07 Final line search alpha, max atom move = 1 4.82695e-07 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 94.32 Neigh | 0.010805 | 0.010805 | 0.010805 | 0.0 | 0.71 Comm | 0.018571 | 0.018571 | 0.018571 | 0.0 | 1.21 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.05 Other | | 0.05659 | | | 3.70 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 511252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511252 -12.482881 -12.482881 -11.248561 0.9760062 -1.7725194 -32.949169 -12.482881 0 511300 -12.483579 -12.483579 0.61216914 0.98809891 -0.037195953 0.88560447 -12.483579 0 511400 -12.483619 -12.483619 0.056041987 0.12499318 0.038008339 0.0051244452 -12.483619 0 511500 -12.48362 -12.48362 -0.048438138 -0.13445968 -0.056936878 0.046082138 -12.48362 0 511600 -12.483621 -12.483621 0.00090560421 0.049412557 -0.0045135731 -0.042182172 -12.483621 0 511700 -12.483621 -12.483621 -0.0055906848 -0.018042498 0.0078136826 -0.0065432392 -12.483621 0 511800 -12.483621 -12.483621 -0.0047339912 -0.0052030433 -0.0067695675 -0.0022293627 -12.483621 0 511900 -12.483621 -12.483621 1.1812287e-05 1.7357903e-06 -1.2283946e-05 4.5985017e-05 -12.483621 0 511958 -12.483621 -12.483621 -4.8608794e-08 1.8686532e-09 -1.4906625e-07 1.3712149e-09 -12.483621 0 Loop time of 1.50909 on 1 procs for 706 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4828810322 -12.4836209441 -12.4836209441 Force two-norm initial, final = 0.110393 3.34064e-08 Force max component initial, final = 0.108078 7.27502e-09 Final line search alpha, max atom move = 0.5 3.63751e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 92.42 Neigh | 0.023068 | 0.023068 | 0.023068 | 0.0 | 1.53 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 1.25 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.05 Other | | 0.07148 | | | 4.74 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 511958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511958 -12.490543 -12.490543 -10.123917 2.3330158 -1.5449262 -31.159842 -12.490543 0 512000 -12.491201 -12.491201 -0.36852604 0.012039584 -0.14926453 -0.96835318 -12.491201 0 512100 -12.491241 -12.491241 0.33789464 0.99440763 1.0286401 -1.0093638 -12.491241 0 512200 -12.491243 -12.491243 -0.10602406 -0.11239808 -0.12212968 -0.083544434 -12.491243 0 512300 -12.491244 -12.491244 -0.016134897 -0.066147463 -0.053993298 0.071736071 -12.491244 0 512400 -12.491244 -12.491244 0.0013831474 0.0084309131 0.0052950397 -0.0095765107 -12.491244 0 512500 -12.491244 -12.491244 0.0023971643 0.0010208339 -0.0022397525 0.0084104114 -12.491244 0 512519 -12.491244 -12.491244 -0.00015361017 4.7949067e-05 8.2454486e-05 -0.00059123406 -12.491244 0 Loop time of 1.25306 on 1 procs for 561 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 = -12.4905427103 -12.4912437441 -12.4912437441 Force two-norm initial, final = 0.104708 2.61172e-06 Force max component initial, final = 0.10216 1.93854e-06 Final line search alpha, max atom move = 1 1.93854e-06 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1786 | 1.1786 | 1.1786 | 0.0 | 94.06 Neigh | 0.017103 | 0.017103 | 0.017103 | 0.0 | 1.36 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 1.16 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.05 Other | | 0.04205 | | | 3.36 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 512519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512519 -12.497524 -12.497524 -9.9581409 -0.36928754 -1.1705708 -28.334564 -12.497524 0 512600 -12.498074 -12.498074 -0.2152863 -0.44917789 -0.12797179 -0.068709232 -12.498074 0 512700 -12.498078 -12.498078 0.058594838 -0.071103435 0.16829732 0.078590634 -12.498078 0 512800 -12.498078 -12.498078 0.013984331 0.012657944 0.0041305316 0.025164519 -12.498078 0 512900 -12.498078 -12.498078 0.00073983622 0.0015803438 0.0018685494 -0.0012293846 -12.498078 0 513000 -12.498078 -12.498078 3.6747576e-05 1.277216e-05 -2.3183558e-05 0.00012065412 -12.498078 0 513100 -12.498078 -12.498078 -2.667793e-05 -2.3438287e-05 -1.6125463e-05 -4.0470042e-05 -12.498078 0 513107 -12.498078 -12.498078 -2.2043753e-05 -2.125135e-05 -2.8521135e-05 -1.6358775e-05 -12.498078 0 Loop time of 1.92235 on 1 procs for 588 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 = -12.4975235318 -12.4980780922 -12.4980780922 Force two-norm initial, final = 0.0948454 1.5125e-07 Force max component initial, final = 0.0928556 9.34346e-08 Final line search alpha, max atom move = 1 9.34346e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 90.09 Neigh | 0.012179 | 0.012179 | 0.012179 | 0.0 | 0.63 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 2.09 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.03 Other | | 0.1373 | | | 7.14 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513107 -12.502652 -12.502652 -6.9250006 -0.58951443 -0.19001878 -19.995468 -12.502652 0 513200 -12.502924 -12.502924 0.035534912 -0.047200922 -0.16413802 0.31794368 -12.502924 0 513300 -12.502926 -12.502926 -0.078860121 -0.059900275 -0.072991804 -0.10368828 -12.502926 0 513400 -12.502927 -12.502927 -0.010587853 0.080844771 -0.051351863 -0.061256467 -12.502927 0 513500 -12.502927 -12.502927 0.012856166 0.040910871 0.019050676 -0.02139305 -12.502927 0 513600 -12.502927 -12.502927 0.0003568446 -0.00013252 0.00072846396 0.00047458985 -12.502927 0 513665 -12.502927 -12.502927 -0.00010469939 -9.842677e-05 -0.00010472729 -0.00011094412 -12.502927 0 Loop time of 1.10246 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5026521488 -12.5029271285 -12.5029271285 Force two-norm initial, final = 0.0669069 5.99098e-07 Force max component initial, final = 0.0655018 3.63452e-07 Final line search alpha, max atom move = 1 3.63452e-07 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 93.83 Neigh | 0.010005 | 0.010005 | 0.010005 | 0.0 | 0.91 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 1.29 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.04299 | | | 3.90 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513665 -12.50473 -12.50473 -2.721983 -1.6354224 1.0812542 -7.6117809 -12.50473 0 513700 -12.504765 -12.504765 -0.6354649 1.0829736 -1.6010758 -1.3882925 -12.504765 0 513800 -12.504768 -12.504768 0.0058832792 -0.013287411 0.021365047 0.0095722024 -12.504768 0 513900 -12.504768 -12.504768 0.0025576785 -0.045148456 0.016489928 0.036331563 -12.504768 0 514000 -12.504768 -12.504768 -0.0066185248 0.016990334 -0.059115849 0.022269941 -12.504768 0 514100 -12.504768 -12.504768 0.011817669 0.0085003857 0.013118184 0.013834436 -12.504768 0 514200 -12.504768 -12.504768 -0.032155457 -0.030606777 -0.044507449 -0.021352145 -12.504768 0 514300 -12.504768 -12.504768 0.0030986979 0.0040230072 0.0018702702 0.0034028163 -12.504768 0 514400 -12.504768 -12.504768 -0.00030479262 0.0004259427 -0.0013083692 -3.1951382e-05 -12.504768 0 514500 -12.504768 -12.504768 -0.00016354187 -0.00031387755 1.3699408e-05 -0.00019044746 -12.504768 0 514600 -12.504768 -12.504768 -8.1118964e-06 -6.4622573e-06 -1.0260525e-05 -7.6129074e-06 -12.504768 0 514700 -12.504768 -12.504768 -6.7779972e-06 2.6709153e-07 -1.3057202e-05 -7.5438807e-06 -12.504768 0 514727 -12.504768 -12.504768 5.0636388e-09 -1.4036611e-06 1.2086426e-06 2.1020944e-07 -12.504768 0 Loop time of 2.33883 on 1 procs for 1062 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5047300074 -12.5047680408 -12.5047680408 Force two-norm initial, final = 0.0262546 9.25333e-09 Force max component initial, final = 0.0249282 4.59649e-09 Final line search alpha, max atom move = 0.5 2.29825e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2278 | 2.2278 | 2.2278 | 0.0 | 95.25 Neigh | 0.0037997 | 0.0037997 | 0.0037997 | 0.0 | 0.16 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 1.07 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.05 Other | | 0.08069 | | | 3.45 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 514727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514727 -12.503284 -12.503284 2.5761521 -1.8483179 2.5985036 6.9782705 -12.503284 0 514800 -12.503315 -12.503315 0.0046207209 0.030223423 0.035561853 -0.051923112 -12.503315 0 514900 -12.503316 -12.503316 -0.00081354799 -0.0013644464 -0.0016604746 0.000584277 -12.503316 0 515000 -12.503316 -12.503316 0.0011375211 0.00086568163 0.0026056261 -5.8744342e-05 -12.503316 0 515100 -12.503316 -12.503316 -8.7964382e-06 -0.00011848719 6.9653354e-05 2.2444522e-05 -12.503316 0 515117 -12.503316 -12.503316 -3.7945681e-07 -1.6795119e-06 -5.9471564e-06 6.4882979e-06 -12.503316 0 Loop time of 0.783309 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5032843538 -12.5033157569 -12.5033157569 Force two-norm initial, final = 0.0255763 1.76883e-07 Force max component initial, final = 0.0228513 3.28788e-08 Final line search alpha, max atom move = 0.5 1.64394e-08 Iterations, force evaluations = 390 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73873 | 0.73873 | 0.73873 | 0.0 | 94.31 Neigh | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.31 Comm | 0.010055 | 0.010055 | 0.010055 | 0.0 | 1.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.03152 | | | 4.02 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 515117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515117 -12.498852 -12.498852 6.7125667 -3.3835374 3.6575669 19.863671 -12.498852 0 515200 -12.499086 -12.499086 0.17253188 0.30280601 -0.037527792 0.25231741 -12.499086 0 515300 -12.49909 -12.49909 0.00074009083 -0.0069453736 -0.0034779975 0.012643644 -12.49909 0 515400 -12.49909 -12.49909 0.014259511 0.0062960675 0.028910033 0.0075724343 -12.49909 0 515500 -12.49909 -12.49909 -0.0047164783 -0.0050450125 -0.0034450772 -0.0056593452 -12.49909 0 515600 -12.49909 -12.49909 7.5266414e-05 -2.0431611e-05 -8.9259979e-05 0.00033549083 -12.49909 0 515700 -12.49909 -12.49909 3.4302885e-05 5.4934214e-05 4.351419e-05 4.4602515e-06 -12.49909 0 515800 -12.49909 -12.49909 -4.5621409e-05 -3.5224139e-05 -7.8076082e-06 -9.383248e-05 -12.49909 0 515829 -12.49909 -12.49909 -1.4218876e-06 -1.472711e-06 -1.362183e-06 -1.4307686e-06 -12.49909 0 Loop time of 1.51299 on 1 procs for 712 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4988520498 -12.4990899441 -12.4990899441 Force two-norm initial, final = 0.0684233 1.62452e-08 Force max component initial, final = 0.065052 4.8248e-09 Final line search alpha, max atom move = 0.5 2.4124e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4304 | 1.4304 | 1.4304 | 0.0 | 94.54 Neigh | 0.0085196 | 0.0085196 | 0.0085196 | 0.0 | 0.56 Comm | 0.017858 | 0.017858 | 0.017858 | 0.0 | 1.18 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.0551 | | | 3.64 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 515829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515829 -12.492684 -12.492684 9.686043 -3.8341738 4.2877359 28.604567 -12.492684 0 515900 -12.493148 -12.493148 0.2177834 -0.30769582 2.4321881 -1.4711421 -12.493148 0 516000 -12.493154 -12.493154 0.13297643 0.28488917 -0.17777969 0.29181982 -12.493154 0 516100 -12.493154 -12.493154 0.012276264 0.015751129 0.0078120796 0.013265584 -12.493154 0 516200 -12.493154 -12.493154 0.00069795738 0.0017197392 0.0010085318 -0.00063439887 -12.493154 0 516300 -12.493154 -12.493154 -2.6231673e-05 -3.6374318e-05 -1.9460389e-05 -2.2860312e-05 -12.493154 0 516400 -12.493154 -12.493154 1.2879922e-06 1.9163665e-06 6.9373203e-07 1.2538779e-06 -12.493154 0 516500 -12.493154 -12.493154 -1.3521376e-08 -8.1668846e-09 -6.764985e-09 -2.5632259e-08 -12.493154 0 516539 -12.493154 -12.493154 -6.1539244e-11 -7.2398197e-11 -9.4468311e-11 -1.7751223e-11 -12.493154 0 Loop time of 1.36888 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4926835785 -12.493154194 -12.493154194 Force two-norm initial, final = 0.0975175 1.62303e-12 Force max component initial, final = 0.093699 3.58005e-13 Final line search alpha, max atom move = 1 3.58005e-13 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2865 | 1.2865 | 1.2865 | 0.0 | 93.98 Neigh | 0.0099232 | 0.0099232 | 0.0099232 | 0.0 | 0.72 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 1.29 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.05393 | | | 3.94 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 516539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516539 -12.485995 -12.485995 11.276956 -3.1352449 4.3868949 32.579218 -12.485995 0 516600 -12.486569 -12.486569 -0.55930475 -0.13578601 0.11171991 -1.6538481 -12.486569 0 516700 -12.486586 -12.486586 0.4395902 0.34010091 0.24854399 0.7301257 -12.486586 0 516800 -12.486586 -12.486586 -0.092924617 -0.13704806 -0.15899664 0.017270853 -12.486586 0 516900 -12.486586 -12.486586 -0.0044435862 -0.050076719 0.06258928 -0.02584332 -12.486586 0 517000 -12.486586 -12.486586 -0.009862929 -0.026616645 -0.015201954 0.012229811 -12.486586 0 517100 -12.486586 -12.486586 -4.6173241e-05 0.00034975331 -0.00021943918 -0.00026883385 -12.486586 0 517200 -12.486586 -12.486586 -0.0003932467 -0.00088110609 0.00013135288 -0.00042998689 -12.486586 0 517251 -12.486586 -12.486586 -7.1608795e-06 -5.2126845e-06 -9.9939087e-06 -6.2760452e-06 -12.486586 0 Loop time of 1.65178 on 1 procs for 712 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4859947846 -12.4865862338 -12.4865862338 Force two-norm initial, final = 0.110387 2.56847e-07 Force max component initial, final = 0.106754 6.96882e-08 Final line search alpha, max atom move = 0.5 3.48441e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 93.89 Neigh | 0.013466 | 0.013466 | 0.013466 | 0.0 | 0.82 Comm | 0.030667 | 0.030667 | 0.030667 | 0.0 | 1.86 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.05594 | | | 3.39 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 517251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517251 -12.479568 -12.479568 10.840904 -3.9309183 4.086747 32.366882 -12.479568 0 517300 -12.480121 -12.480121 -0.28829794 -0.42600215 -0.59757931 0.15868763 -12.480121 0 517400 -12.480142 -12.480142 -0.043663924 -0.1144314 -0.055398089 0.038837714 -12.480142 0 517500 -12.480142 -12.480142 -0.010300043 -0.0074601225 -0.023806842 0.00036683646 -12.480142 0 517600 -12.480142 -12.480142 -0.0055456497 -0.027752799 -0.021039694 0.032155543 -12.480142 0 517700 -12.480142 -12.480142 0.00023020558 0.0020610115 0.00056410622 -0.001934501 -12.480142 0 517800 -12.480142 -12.480142 -0.001322943 -8.5820299e-05 -0.0022232969 -0.0016597118 -12.480142 0 517900 -12.480142 -12.480142 -8.5135127e-05 6.5449924e-05 -0.00032468547 3.8301661e-06 -12.480142 0 517957 -12.480142 -12.480142 -3.5392947e-08 1.0330963e-08 -5.3286667e-08 -6.3223136e-08 -12.480142 0 Loop time of 1.39369 on 1 procs for 706 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 = -12.4795681135 -12.4801424861 -12.4801424861 Force two-norm initial, final = 0.10983 5.11993e-08 Force max component initial, final = 0.106099 9.46258e-09 Final line search alpha, max atom move = 0.5 4.73129e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 93.99 Neigh | 0.011024 | 0.011024 | 0.011024 | 0.0 | 0.79 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 1.26 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.05423 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 517957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517957 -12.473789 -12.473789 9.566851 -4.2161193 3.3129983 29.603674 -12.473789 0 518000 -12.474257 -12.474257 0.072089339 -0.23986877 -0.0083038842 0.46444067 -12.474257 0 518100 -12.474271 -12.474271 -0.043089718 -0.15986911 0.090052032 -0.059452075 -12.474271 0 518200 -12.474271 -12.474271 0.077721691 0.17310391 0.0063114341 0.053749728 -12.474271 0 518300 -12.474271 -12.474271 -0.0088065251 -0.026134094 0.006416243 -0.0067017245 -12.474271 0 518400 -12.474271 -12.474271 -0.00037129556 -0.00048444878 -0.00033516891 -0.000294269 -12.474271 0 518500 -12.474271 -12.474271 0.00033271223 0.00019685765 0.00015516453 0.00064611452 -12.474271 0 518586 -12.474271 -12.474271 -0.000143496 -4.3889674e-05 -6.0171084e-05 -0.00032642724 -12.474271 0 Loop time of 2.02761 on 1 procs for 629 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 = -12.4737888467 -12.4742709394 -12.4742709394 Force two-norm initial, final = 0.100549 1.1136e-06 Force max component initial, final = 0.0970788 1.07043e-06 Final line search alpha, max atom move = 1 1.07043e-06 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8436 | 1.8436 | 1.8436 | 0.0 | 90.93 Neigh | 0.038227 | 0.038227 | 0.038227 | 0.0 | 1.89 Comm | 0.044648 | 0.044648 | 0.044648 | 0.0 | 2.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.1002 | | | 4.94 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518586 -12.468928 -12.468928 8.4570001 -3.3605026 3.1413115 25.590192 -12.468928 0 518600 -12.469216 -12.469216 0.54826602 0.33303377 0.26804359 1.0437207 -12.469216 0 518700 -12.469285 -12.469285 -0.01945991 -0.017685248 -0.043858781 0.0031643003 -12.469285 0 518800 -12.469285 -12.469285 0.0014245064 0.0035428358 -0.002094155 0.0028248383 -12.469285 0 518900 -12.469285 -12.469285 6.1450221e-05 6.9594723e-05 7.4922866e-05 3.9833074e-05 -12.469285 0 519000 -12.469285 -12.469285 0.00015231701 0.00010864756 0.00019176399 0.00015653947 -12.469285 0 519065 -12.469285 -12.469285 -1.6864538e-05 -3.8965601e-05 -6.4232259e-05 5.2604247e-05 -12.469285 0 Loop time of 1.31373 on 1 procs for 479 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 = -12.4689279631 -12.4692854159 -12.4692854159 Force two-norm initial, final = 0.0868953 3.01564e-07 Force max component initial, final = 0.083949 2.10774e-07 Final line search alpha, max atom move = 1 2.10774e-07 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 88.59 Neigh | 0.047239 | 0.047239 | 0.047239 | 0.0 | 3.60 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 0.94 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.08972 | | | 6.83 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 519065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519065 -12.465028 -12.465028 7.4921791 -2.0133992 2.7823597 21.707577 -12.465028 0 519100 -12.465258 -12.465258 -1.2265232 -1.6868489 -0.095311786 -1.8974089 -12.465258 0 519200 -12.465275 -12.465275 0.098852364 -0.012781346 0.3814141 -0.072075658 -12.465275 0 519300 -12.465276 -12.465276 -0.011538825 -0.042836012 -0.0047103206 0.012929857 -12.465276 0 519400 -12.465276 -12.465276 -0.03193057 -0.061727671 -0.014926669 -0.019137368 -12.465276 0 519500 -12.465276 -12.465276 -0.021957775 -0.025220865 -0.018086124 -0.022566335 -12.465276 0 519600 -12.465276 -12.465276 -0.010096907 -0.012535031 -0.01299058 -0.0047651091 -12.465276 0 519700 -12.465276 -12.465276 -0.0040736593 -0.0056537598 -0.0076136715 0.0010464533 -12.465276 0 519769 -12.465276 -12.465276 0.00011976012 0.000198851 0.00020095792 -4.0528553e-05 -12.465276 0 Loop time of 1.81068 on 1 procs for 704 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4650276831 -12.4652760248 -12.4652760248 Force two-norm initial, final = 0.0733733 1.09734e-06 Force max component initial, final = 0.0712349 6.59627e-07 Final line search alpha, max atom move = 0.5 3.29814e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7302 | 1.7302 | 1.7302 | 0.0 | 95.56 Neigh | 0.0063527 | 0.0063527 | 0.0063527 | 0.0 | 0.35 Comm | 0.01757 | 0.01757 | 0.01757 | 0.0 | 0.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.05 Other | | 0.05557 | | | 3.07 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 519769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519769 -12.462147 -12.462147 5.748174 -1.8690042 2.6385922 16.474934 -12.462147 0 519800 -12.462277 -12.462277 0.27025696 0.24526046 0.27011717 0.29539326 -12.462277 0 519900 -12.46229 -12.46229 0.031019156 0.042225526 0.041459534 0.0093724074 -12.46229 0 520000 -12.462291 -12.462291 0.030113945 0.030655392 0.047490431 0.012196012 -12.462291 0 520100 -12.462291 -12.462291 0.0061870027 0.01446473 0.006747033 -0.0026507548 -12.462291 0 520200 -12.462291 -12.462291 0.00061598398 -0.00042822206 -0.00024589735 0.0025220713 -12.462291 0 520250 -12.462291 -12.462291 0.00072828334 0.0011185437 0.001003146 6.3160318e-05 -12.462291 0 Loop time of 1.17318 on 1 procs for 481 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 = -12.4621473448 -12.4622906141 -12.4622906141 Force two-norm initial, final = 0.0560235 7.33399e-06 Force max component initial, final = 0.0540792 3.67258e-06 Final line search alpha, max atom move = 1 3.67258e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 93.51 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 2.08 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 1.07 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.03852 | | | 3.28 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 520250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520250 -12.460257 -12.460257 2.6560044 -1.7734578 0.5185091 9.2229619 -12.460257 0 520300 -12.460309 -12.460309 -0.23474633 -0.71683626 0.56914881 -0.55655154 -12.460309 0 520400 -12.460311 -12.460311 -0.0053140999 -0.044564104 0.02738336 0.0012384442 -12.460311 0 520500 -12.460311 -12.460311 0.00073578118 0.0034540554 -0.0049370177 0.0036903058 -12.460311 0 520600 -12.460311 -12.460311 -0.0033520449 -0.00024753061 -0.0033901752 -0.0064184288 -12.460311 0 520700 -12.460311 -12.460311 0.00014500022 0.00019761742 0.00017651882 6.0864405e-05 -12.460311 0 520800 -12.460311 -12.460311 0.0001766875 8.4983421e-05 7.1136089e-05 0.00037394299 -12.460311 0 520900 -12.460311 -12.460311 -1.5665575e-05 -5.7293548e-05 -4.294556e-05 5.3242383e-05 -12.460311 0 520954 -12.460311 -12.460311 1.7867126e-06 3.1336412e-06 2.9954179e-06 -7.6892108e-07 -12.460311 0 Loop time of 1.68755 on 1 procs for 704 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4602574865 -12.460310736 -12.460310736 Force two-norm initial, final = 0.0315275 1.80276e-08 Force max component initial, final = 0.0302814 1.029e-08 Final line search alpha, max atom move = 0.5 5.14498e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 95.43 Neigh | 0.0028386 | 0.0028386 | 0.0028386 | 0.0 | 0.17 Comm | 0.017384 | 0.017384 | 0.017384 | 0.0 | 1.03 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.05 Other | | 0.05602 | | | 3.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 520954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520954 -12.459319 -12.459319 1.6458343 -0.62326845 0.50757275 5.0531986 -12.459319 0 521000 -12.459333 -12.459333 -0.20518099 -0.48008761 -0.097636423 -0.037818928 -12.459333 0 521100 -12.459334 -12.459334 0.011434908 0.063675147 -0.015125748 -0.014244674 -12.459334 0 521200 -12.459334 -12.459334 0.02524241 0.054365347 -0.022499227 0.043861111 -12.459334 0 521300 -12.459334 -12.459334 0.010024445 -0.028872692 0.035781363 0.023164665 -12.459334 0 521400 -12.459334 -12.459334 0.0035848447 0.0018365982 0.0024559572 0.0064619786 -12.459334 0 521500 -12.459334 -12.459334 7.2424985e-05 0.0019808634 0.0018540578 -0.0036176462 -12.459334 0 521600 -12.459334 -12.459334 -0.0010973824 -0.0010299437 -0.0014434619 -0.00081874171 -12.459334 0 521700 -12.459334 -12.459334 -0.00021614049 -0.00040746007 -0.00010694018 -0.0001340212 -12.459334 0 521800 -12.459334 -12.459334 6.5311724e-05 8.6293149e-05 3.9384442e-05 7.0257581e-05 -12.459334 0 521824 -12.459334 -12.459334 -1.4300357e-05 -3.8591479e-05 2.6835167e-05 -3.114476e-05 -12.459334 0 Loop time of 1.90464 on 1 procs for 870 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.459319261 -12.459333994 -12.459333994 Force two-norm initial, final = 0.0171067 1.97766e-07 Force max component initial, final = 0.0165929 1.2673e-07 Final line search alpha, max atom move = 1 1.2673e-07 Iterations, force evaluations = 870 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7898 | 1.7898 | 1.7898 | 0.0 | 93.97 Neigh | 0.0022299 | 0.0022299 | 0.0022299 | 0.0 | 0.12 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 1.14 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.08979 | | | 4.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 521824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521824 -12.459331 -12.459331 0.0033511387 0.027517272 -0.014431525 -0.0030323308 -12.459331 0 521843 -12.459331 -12.459331 1.1900373e-06 -2.8522866e-06 4.8698879e-06 1.5525106e-06 -12.459331 0 Loop time of 0.0362871 on 1 procs for 19 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4593309639 -12.459330964 -12.459330964 Force two-norm initial, final = 0.000102552 1.88209e-07 Force max component initial, final = 9.0363e-05 5.9326e-08 Final line search alpha, max atom move = 0.5 2.9663e-08 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034424 | 0.034424 | 0.034424 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Other | | 0.001404 | | | 3.87 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521843 -12.460287 -12.460287 -1.5963656 0.65717253 -0.52044078 -4.9258285 -12.460287 0 521900 -12.460301 -12.460301 0.015690754 0.084637667 0.030769083 -0.068334489 -12.460301 0 522000 -12.460301 -12.460301 0.023331995 -0.0035176814 0.03393777 0.039575896 -12.460301 0 522100 -12.460301 -12.460301 0.00028983106 -0.045606362 0.016600698 0.029875157 -12.460301 0 522200 -12.460301 -12.460301 0.011805192 0.0082269207 0.08629004 -0.059101386 -12.460301 0 522300 -12.460301 -12.460301 -0.00033940082 -0.00013112907 -0.00021967327 -0.00066740012 -12.460301 0 522319 -12.460301 -12.460301 9.7081e-07 0.00069018187 0.0002623206 -0.00094959004 -12.460301 0 Loop time of 1.05525 on 1 procs for 476 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 = -12.4602870004 -12.4603014582 -12.4603014582 Force two-norm initial, final = 0.0167029 4.02551e-06 Force max component initial, final = 0.0161758 3.11833e-06 Final line search alpha, max atom move = 1 3.11833e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98796 | 0.98796 | 0.98796 | 0.0 | 93.62 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.07 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 1.12 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.05404 | | | 5.12 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 522319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522319 -12.462192 -12.462192 -3.150098 1.2563139 -1.0159387 -9.6906692 -12.462192 0 522400 -12.462247 -12.462247 0.17598204 0.014144379 0.0051764634 0.50862527 -12.462247 0 522500 -12.462249 -12.462249 0.051268656 -0.05499916 -0.21823719 0.42704232 -12.462249 0 522600 -12.462249 -12.462249 -0.017794638 -0.047210117 -0.067012088 0.060838291 -12.462249 0 522700 -12.462249 -12.462249 0.015928728 0.0013707905 -0.013498372 0.059913764 -12.462249 0 522800 -12.462249 -12.462249 0.00041548646 -0.0012033319 -0.00067862334 0.0031284146 -12.462249 0 522900 -12.462249 -12.462249 0.0046212325 0.00091141047 0.0086218343 0.0043304527 -12.462249 0 523000 -12.462249 -12.462249 4.3375893e-05 0.00010023514 -0.00011133738 0.00014122992 -12.462249 0 523025 -12.462249 -12.462249 1.3379515e-07 -1.4940697e-06 1.0076205e-06 8.8783462e-07 -12.462249 0 Loop time of 1.5065 on 1 procs for 706 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4621921849 -12.4622492727 -12.4622492727 Force two-norm initial, final = 0.0328424 2.15007e-07 Force max component initial, final = 0.0318207 4.33501e-08 Final line search alpha, max atom move = 0.5 2.16751e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 94.93 Neigh | 0.0046229 | 0.0046229 | 0.0046229 | 0.0 | 0.31 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 1.19 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.05302 | | | 3.52 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 523025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523025 -12.465051 -12.465051 -4.6485624 1.8131489 -1.5059591 -14.252877 -12.465051 0 523100 -12.46517 -12.46517 -0.18161732 -0.40524363 -0.23426793 0.094659611 -12.46517 0 523200 -12.465174 -12.465174 0.022887184 -0.30922675 -0.030294779 0.40818308 -12.465174 0 523300 -12.465175 -12.465175 -0.052212051 -0.038656871 0.097205594 -0.21518488 -12.465175 0 523400 -12.465177 -12.465177 0.0755384 -0.059815507 0.1719176 0.11451311 -12.465177 0 523500 -12.465177 -12.465177 0.13368428 0.20291129 0.090370033 0.10777152 -12.465177 0 523600 -12.465177 -12.465177 0.021933857 0.032847275 0.015951824 0.01700247 -12.465177 0 523700 -12.465177 -12.465177 0.0060880158 0.0067674214 -0.00018556582 0.011682192 -12.465177 0 523800 -12.465177 -12.465177 -9.1286805e-05 0.00079110622 -0.00085604093 -0.0002089257 -12.465177 0 523900 -12.465177 -12.465177 0.00047644177 0.0003581927 0.00068261931 0.00038851329 -12.465177 0 523980 -12.465177 -12.465177 -3.135879e-05 0.00026476517 2.2413703e-05 -0.00038125524 -12.465177 0 Loop time of 3.11602 on 1 procs for 955 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 = -12.4650511753 -12.4651772515 -12.4651772515 Force two-norm initial, final = 0.0482941 1.54844e-06 Force max component initial, final = 0.0467949 1.25174e-06 Final line search alpha, max atom move = 1 1.25174e-06 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9505 | 2.9505 | 2.9505 | 0.0 | 94.69 Neigh | 0.0052242 | 0.0052242 | 0.0052242 | 0.0 | 0.17 Comm | 0.02515 | 0.02515 | 0.02515 | 0.0 | 0.81 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.04 Other | | 0.1338 | | | 4.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 523980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523980 -12.468866 -12.468866 -5.3953748 3.1595446 -1.788057 -17.557612 -12.468866 0 524000 -12.469046 -12.469046 -0.12913086 -0.56825581 -0.11998426 0.30084748 -12.469046 0 524100 -12.469074 -12.469074 0.032431077 0.14795586 0.096854159 -0.14751679 -12.469074 0 524200 -12.469075 -12.469075 0.014428638 0.066866118 0.057367838 -0.080948042 -12.469075 0 524300 -12.469075 -12.469075 0.025075655 0.11048235 0.15507657 -0.19033195 -12.469075 0 524400 -12.469076 -12.469076 0.008182425 -0.0010074027 0.013810588 0.011744089 -12.469076 0 524500 -12.469076 -12.469076 0.014139839 0.0093158749 0.020179346 0.012924297 -12.469076 0 524600 -12.469076 -12.469076 0.00056479784 0.00017376605 0.00085830329 0.00066232417 -12.469076 0 524700 -12.469076 -12.469076 -0.00010191709 -0.00082324088 -0.00095072754 0.0014682171 -12.469076 0 524800 -12.469076 -12.469076 2.7272698e-05 -4.6217148e-06 -2.4059853e-05 0.00011049966 -12.469076 0 524834 -12.469076 -12.469076 -8.1387965e-05 -6.5936245e-05 -2.7457021e-05 -0.00015077063 -12.469076 0 Loop time of 1.97827 on 1 procs for 854 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 = -12.4688664836 -12.4690757395 -12.4690757395 Force two-norm initial, final = 0.0600088 5.48641e-07 Force max component initial, final = 0.0576333 4.94915e-07 Final line search alpha, max atom move = 1 4.94915e-07 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8761 | 1.8761 | 1.8761 | 0.0 | 94.83 Neigh | 0.0090413 | 0.0090413 | 0.0090413 | 0.0 | 0.46 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 1.16 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.05 Other | | 0.06913 | | | 3.49 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 524834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524834 -12.47365 -12.47365 -6.7260128 3.7899278 -2.500909 -21.467057 -12.47365 0 524900 -12.473961 -12.473961 -0.81465698 0.1327613 -1.586952 -0.98978025 -12.473961 0 525000 -12.473968 -12.473968 0.21972156 0.54968704 0.049364223 0.060113428 -12.473968 0 525100 -12.473969 -12.473969 0.067046623 -0.072005058 0.16119464 0.11195029 -12.473969 0 525200 -12.473971 -12.473971 -0.026494257 -0.1009361 -0.013027212 0.034480541 -12.473971 0 525300 -12.473971 -12.473971 -0.0017304697 -0.0075872603 0.0011011346 0.0012947167 -12.473971 0 525400 -12.473971 -12.473971 -0.00051290621 -0.0045821697 0.0011074113 0.0019360398 -12.473971 0 525500 -12.473971 -12.473971 -0.00031295317 -0.0025172512 9.8184506e-05 0.0014802072 -12.473971 0 525543 -12.473971 -12.473971 7.7185522e-07 -4.2723129e-05 -3.7758182e-05 8.2796877e-05 -12.473971 0 Loop time of 1.62191 on 1 procs for 709 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4736497121 -12.4739713089 -12.4739713089 Force two-norm initial, final = 0.0734128 6.23175e-07 Force max component initial, final = 0.0704476 2.71717e-07 Final line search alpha, max atom move = 0.5 1.35859e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 93.99 Neigh | 0.015826 | 0.015826 | 0.015826 | 0.0 | 0.98 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 1.22 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.05 Other | | 0.06083 | | | 3.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 525543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525543 -12.479317 -12.479317 -8.8558899 2.9825804 -3.8185106 -25.731739 -12.479317 0 525600 -12.479738 -12.479738 -0.26201059 -0.28109699 -0.3373037 -0.16763109 -12.479738 0 525700 -12.479754 -12.479754 0.012387938 0.015358999 0.010306218 0.011498598 -12.479754 0 525800 -12.479754 -12.479754 -0.00047666782 0.0013151052 -0.0011105012 -0.0016346074 -12.479754 0 525816 -12.479754 -12.479754 0.00030550706 0.00027639161 -5.9151904e-05 0.00069928149 -12.479754 0 Loop time of 0.631796 on 1 procs for 273 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 = -12.4793165119 -12.4797539186 -12.4797539186 Force two-norm initial, final = 0.0875135 3.49529e-06 Force max component initial, final = 0.0844158 2.29412e-06 Final line search alpha, max atom move = 1 2.29412e-06 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5922 | 0.5922 | 0.5922 | 0.0 | 93.73 Neigh | 0.010444 | 0.010444 | 0.010444 | 0.0 | 1.65 Comm | 0.0073292 | 0.0073292 | 0.0073292 | 0.0 | 1.16 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.04 Other | | 0.0215 | | | 3.40 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 525816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525816 -12.485654 -12.485654 -9.933045 2.2068044 -3.4036165 -28.602323 -12.485654 0 525900 -12.486176 -12.486176 -1.0357983 -1.3030611 -0.82659654 -0.97773733 -12.486176 0 526000 -12.486184 -12.486184 0.14318908 -0.14149743 0.03715431 0.53391037 -12.486184 0 526100 -12.486185 -12.486185 0.0025248744 -0.21220202 0.025566967 0.19420967 -12.486185 0 526200 -12.486186 -12.486186 0.007043403 0.028203073 0.039315858 -0.046388722 -12.486186 0 526300 -12.486186 -12.486186 -0.00065401472 0.067230264 -0.014992286 -0.054200022 -12.486186 0 526400 -12.486186 -12.486186 -0.0096375384 -0.010173813 -0.0079088973 -0.010829905 -12.486186 0 526500 -12.486186 -12.486186 0.0018578557 0.002103951 0.0025963038 0.00087331233 -12.486186 0 526600 -12.486186 -12.486186 0.00017133169 0.00012447448 0.00026744592 0.00012207467 -12.486186 0 526698 -12.486186 -12.486186 7.6417205e-05 6.0562581e-05 7.6562316e-05 9.212672e-05 -12.486186 0 Loop time of 2.26511 on 1 procs for 882 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4856544804 -12.4861864786 -12.4861864786 Force two-norm initial, final = 0.0964857 4.43156e-07 Force max component initial, final = 0.093798 3.0213e-07 Final line search alpha, max atom move = 1 3.0213e-07 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0849 | 2.0849 | 2.0849 | 0.0 | 92.04 Neigh | 0.016975 | 0.016975 | 0.016975 | 0.0 | 0.75 Comm | 0.024037 | 0.024037 | 0.024037 | 0.0 | 1.06 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.04 Other | | 0.138 | | | 6.09 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 526698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526698 -12.492214 -12.492214 -9.6841276 2.4834703 -3.6457793 -27.890074 -12.492214 0 526700 -12.492238 -12.492238 -2.7592021 -3.832619 -3.7501813 -0.69480596 -12.492238 0 526800 -12.492732 -12.492732 0.33433848 0.89248724 0.34492807 -0.23439987 -12.492732 0 526900 -12.492741 -12.492741 -0.19615178 -0.56856537 -0.15792889 0.13803892 -12.492741 0 527000 -12.492742 -12.492742 -0.12951453 0.12876397 -0.15509637 -0.3622112 -12.492742 0 527100 -12.492743 -12.492743 -0.014954682 -0.050635395 0.016616001 -0.010844652 -12.492743 0 527200 -12.492744 -12.492744 -0.022547834 -0.05081326 -0.06296406 0.046133817 -12.492744 0 527300 -12.492744 -12.492744 0.0023475886 0.0021533743 0.0018266465 0.003062745 -12.492744 0 527333 -12.492744 -12.492744 8.3204316e-05 -0.00012910183 1.7647889e-05 0.00036106689 -12.492744 0 Loop time of 1.51191 on 1 procs for 635 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 = -12.4922135127 -12.4927435176 -12.4927435176 Force two-norm initial, final = 0.0943911 1.55814e-06 Force max component initial, final = 0.0914249 1.18365e-06 Final line search alpha, max atom move = 1 1.18365e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 94.26 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 1.14 Comm | 0.017165 | 0.017165 | 0.017165 | 0.0 | 1.14 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.05 Other | | 0.05155 | | | 3.41 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 527333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527333 -12.498242 -12.498242 -8.4172349 3.2693673 -3.6318062 -24.889266 -12.498242 0 527400 -12.498656 -12.498656 -0.10087818 -0.3833285 0.15906631 -0.078372359 -12.498656 0 527500 -12.498665 -12.498665 -0.20041539 -0.75968796 0.13307822 0.025363563 -12.498665 0 527600 -12.498666 -12.498666 -0.066949993 -0.2598272 0.03240021 0.026577016 -12.498666 0 527700 -12.498668 -12.498668 -0.12849328 -0.30007614 -0.252178 0.1667743 -12.498668 0 527800 -12.498668 -12.498668 0.018871427 0.024088387 0.019591228 0.012934668 -12.498668 0 527900 -12.498668 -12.498668 -0.0021330424 0.0008868473 0.0049406238 -0.012226598 -12.498668 0 528000 -12.498668 -12.498668 -0.0036429336 -0.0069826586 -0.006188415 0.0022422727 -12.498668 0 528100 -12.498668 -12.498668 -7.9502802e-05 -0.0003379101 -0.0004604189 0.00055982059 -12.498668 0 528184 -12.498668 -12.498668 -3.2868975e-05 -0.00012993598 -0.00018105839 0.00021238745 -12.498668 0 Loop time of 2.38435 on 1 procs for 851 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4982417191 -12.4986678868 -12.4986678868 Force two-norm initial, final = 0.0847743 1.01162e-06 Force max component initial, final = 0.0815564 6.95993e-07 Final line search alpha, max atom move = 1 6.95993e-07 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 94.88 Neigh | 0.012011 | 0.012011 | 0.012011 | 0.0 | 0.50 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 0.96 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.04 Other | | 0.08592 | | | 3.60 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528184 -12.502665 -12.502665 -6.7471138 2.0968903 -3.4406078 -18.897624 -12.502665 0 528200 -12.502864 -12.502864 -0.81538033 2.9663427 -1.3540334 -4.0584503 -12.502864 0 528300 -12.502886 -12.502886 0.33011252 0.44751621 0.60571038 -0.062889038 -12.502886 0 528400 -12.502891 -12.502891 0.29489985 0.32274625 0.34789983 0.21405346 -12.502891 0 528500 -12.502893 -12.502893 0.15980361 -0.084192597 0.23430846 0.32929495 -12.502893 0 528600 -12.502898 -12.502898 -0.023704763 -0.036565613 -0.028369273 -0.0061794031 -12.502898 0 528700 -12.502898 -12.502898 -0.00011055174 -0.00028511591 0.00056172136 -0.00060826066 -12.502898 0 528761 -12.502898 -12.502898 0.00026385034 0.00026720324 5.8278143e-05 0.00046606965 -12.502898 0 Loop time of 1.26304 on 1 procs for 577 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 = -12.5026654612 -12.5028983265 -12.5028983265 Force two-norm initial, final = 0.0644878 1.84758e-06 Force max component initial, final = 0.0619028 1.52678e-06 Final line search alpha, max atom move = 1 1.52678e-06 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 94.52 Neigh | 0.0089879 | 0.0089879 | 0.0089879 | 0.0 | 0.71 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 1.14 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.04499 | | | 3.56 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 19 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 : 528761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528761 -12.504435 -12.504435 -1.8877142 2.7328628 -2.4671973 -5.9288081 -12.504435 0 528800 -12.50446 -12.50446 -0.58795881 -1.2480217 -0.16674094 -0.34911375 -12.50446 0 528900 -12.504462 -12.504462 0.01650127 0.057922177 0.16998418 -0.17840255 -12.504462 0 529000 -12.504462 -12.504462 -0.0096988804 -0.0030049782 -0.085611734 0.059520071 -12.504462 0 529100 -12.504462 -12.504462 0.0063860448 0.0027333302 -0.001577209 0.018002013 -12.504462 0 529200 -12.504462 -12.504462 -0.0079976136 -0.010913762 -0.014655488 0.0015764084 -12.504462 0 529280 -12.504462 -12.504462 -0.00023334902 -5.745553e-05 -0.00013850919 -0.00050408235 -12.504462 0 Loop time of 1.18647 on 1 procs for 519 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5044346817 -12.504462086 -12.504462086 Force two-norm initial, final = 0.0232909 1.89776e-06 Force max component initial, final = 0.0194161 1.65085e-06 Final line search alpha, max atom move = 1 1.65085e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 94.16 Neigh | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.12 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 1.09 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.05426 | | | 4.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 529280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529280 -12.502711 -12.502711 2.7457686 1.5672772 -1.1077264 7.7777551 -12.502711 0 529300 -12.502744 -12.502744 0.16073702 0.14387359 0.068799205 0.26953826 -12.502744 0 529400 -12.502749 -12.502749 -0.0012256637 0.017615959 -0.043000824 0.021707874 -12.502749 0 529500 -12.502749 -12.502749 0.019554136 -0.025623918 0.036931481 0.047354846 -12.502749 0 529600 -12.502749 -12.502749 -0.0016841445 -0.00075932005 -0.0016777543 -0.0026153592 -12.502749 0 529700 -12.502749 -12.502749 0.00028678019 0.00051318808 -0.00035644857 0.00070360105 -12.502749 0 529751 -12.502749 -12.502749 0.00010224859 3.3147376e-06 0.000232768 7.0663026e-05 -12.502749 0 Loop time of 1.15664 on 1 procs for 471 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 = -12.5027105071 -12.5027488246 -12.5027488246 Force two-norm initial, final = 0.0267729 8.65053e-07 Force max component initial, final = 0.0254695 7.62324e-07 Final line search alpha, max atom move = 1 7.62324e-07 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 89.74 Neigh | 0.0047827 | 0.0047827 | 0.0047827 | 0.0 | 0.41 Comm | 0.060464 | 0.060464 | 0.060464 | 0.0 | 5.23 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.04 Other | | 0.05278 | | | 4.56 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 529751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529751 -12.497731 -12.497731 7.9819671 0.57142871 1.1122691 22.262203 -12.497731 0 529800 -12.49801 -12.49801 -0.32473458 -1.0197722 -0.14015157 0.18572007 -12.49801 0 529900 -12.498026 -12.498026 0.22513342 0.13466352 0.32123831 0.21949842 -12.498026 0 530000 -12.498026 -12.498026 0.014898066 0.077712382 0.028196246 -0.06121443 -12.498026 0 530100 -12.498026 -12.498026 -0.037267109 -0.021945137 -0.050247587 -0.039608603 -12.498026 0 530200 -12.498026 -12.498026 0.0018059018 -0.01373306 0.0042316046 0.014919161 -12.498026 0 530300 -12.498026 -12.498026 -0.0032965222 0.01908317 -0.00086944308 -0.028103293 -12.498026 0 530400 -12.498026 -12.498026 -0.0002008532 0.0026615 -0.0053961613 0.0021321017 -12.498026 0 530500 -12.498026 -12.498026 -0.00046947296 -0.0011142415 -0.0017161907 0.0014220133 -12.498026 0 530600 -12.498026 -12.498026 -0.00077734819 0.00071701615 -0.0010637826 -0.0019852781 -12.498026 0 530700 -12.498026 -12.498026 -0.0020070516 -0.0020501086 -0.0029741973 -0.00099684892 -12.498026 0 530800 -12.498026 -12.498026 -0.00053323127 -0.00051052218 -0.00058371183 -0.0005054598 -12.498026 0 530900 -12.498026 -12.498026 7.1841522e-05 6.0437656e-05 4.7880949e-05 0.00010720596 -12.498026 0 531000 -12.498026 -12.498026 1.8160647e-08 1.3139158e-08 1.3127934e-08 2.8214848e-08 -12.498026 0 531100 -12.498026 -12.498026 1.9752718e-09 5.9784214e-09 3.6344024e-09 -3.6870083e-09 -12.498026 0 531101 -12.498026 -12.498026 -2.6843822e-10 -2.4566527e-10 -1.8326583e-10 -3.7638356e-10 -12.498026 0 Loop time of 3.50416 on 1 procs for 1350 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 = -12.4977306746 -12.4980262581 -12.4980262581 Force two-norm initial, final = 0.0745871 3.2614e-12 Force max component initial, final = 0.0729078 1.23258e-12 Final line search alpha, max atom move = 1 1.23258e-12 Iterations, force evaluations = 1350 2697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2689 | 3.2689 | 3.2689 | 0.0 | 93.29 Neigh | 0.010195 | 0.010195 | 0.010195 | 0.0 | 0.29 Comm | 0.067748 | 0.067748 | 0.067748 | 0.0 | 1.93 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.04 Other | | 0.1555 | | | 4.44 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 531101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531101 -12.490698 -12.490698 11.527132 0.18884747 1.4090097 32.983538 -12.490698 0 531200 -12.491312 -12.491312 -0.20006918 -0.33489134 1.0180841 -1.2834003 -12.491312 0 531300 -12.491314 -12.491314 -0.012796796 -0.13392274 0.058047828 0.037484519 -12.491314 0 531400 -12.491314 -12.491314 0.0033511488 0.014580061 -0.06236452 0.057837906 -12.491314 0 531500 -12.491315 -12.491315 -0.0054331635 0.0077317176 0.0095243636 -0.033555572 -12.491315 0 531600 -12.491315 -12.491315 0.00072340389 0.005935379 0.0066477219 -0.010412889 -12.491315 0 531700 -12.491315 -12.491315 0.0059399076 0.013599098 0.014687283 -0.010466658 -12.491315 0 531800 -12.491315 -12.491315 0.0045563803 0.0069608516 0.0073498856 -0.00064159649 -12.491315 0 531900 -12.491315 -12.491315 -0.0013605707 -0.0019269789 -8.0207445e-05 -0.0020745257 -12.491315 0 532000 -12.491315 -12.491315 -5.026536e-05 -6.6396104e-05 -0.00011324839 2.8848416e-05 -12.491315 0 532100 -12.491315 -12.491315 -4.2700788e-05 -8.5097555e-05 -2.7600112e-05 -1.5404696e-05 -12.491315 0 532158 -12.491315 -12.491315 2.5415149e-09 -3.0659837e-07 2.6758573e-07 4.6637189e-08 -12.491315 0 Loop time of 2.89757 on 1 procs for 1057 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4906982656 -12.4913148989 -12.4913148989 Force two-norm initial, final = 0.110428 1.64922e-08 Force max component initial, final = 0.108049 3.64007e-09 Final line search alpha, max atom move = 0.5 1.82004e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.689 | 2.689 | 2.689 | 0.0 | 92.80 Neigh | 0.010126 | 0.010126 | 0.010126 | 0.0 | 0.35 Comm | 0.050595 | 0.050595 | 0.050595 | 0.0 | 1.75 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.04 Other | | 0.1464 | | | 5.05 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 532158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532158 -12.482884 -12.482884 12.271724 -1.7238258 0.9910326 37.547965 -12.482884 0 532200 -12.483642 -12.483642 -0.41946009 -0.26966197 -0.51789262 -0.47082569 -12.483642 0 532300 -12.483691 -12.483691 -0.025068683 0.15633324 -0.2914586 0.059919311 -12.483691 0 532400 -12.483691 -12.483691 0.012788522 0.002780392 0.037636312 -0.0020511379 -12.483691 0 532500 -12.483691 -12.483691 0.0063099454 0.042483706 -0.041090528 0.017536659 -12.483691 0 532600 -12.483691 -12.483691 -0.0081733466 -0.00099105734 -0.011348565 -0.012180417 -12.483691 0 532700 -12.483691 -12.483691 0.0046507996 0.003490289 0.0044117719 0.0060503379 -12.483691 0 532800 -12.483691 -12.483691 -0.0005043411 -0.00068863418 -0.00026949399 -0.00055489513 -12.483691 0 532864 -12.483691 -12.483691 -4.1621292e-07 5.232355e-06 -5.2346682e-06 -1.2463255e-06 -12.483691 0 Loop time of 1.9386 on 1 procs for 706 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.482883722 -12.4836909982 -12.4836909982 Force two-norm initial, final = 0.125848 3.78712e-07 Force max component initial, final = 0.123049 9.05869e-08 Final line search alpha, max atom move = 0.5 4.52935e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8199 | 1.8199 | 1.8199 | 0.0 | 93.88 Neigh | 0.010764 | 0.010764 | 0.010764 | 0.0 | 0.56 Comm | 0.034264 | 0.034264 | 0.034264 | 0.0 | 1.77 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.04 Other | | 0.07267 | | | 3.75 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 532864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532864 -12.475211 -12.475211 13.504487 -1.5111475 2.2943614 39.730247 -12.475211 0 532900 -12.476025 -12.476025 2.6783716 1.7571734 -1.5018484 7.7797898 -12.476025 0 533000 -12.476072 -12.476072 -0.057415544 0.36646479 -0.19938634 -0.33932508 -12.476072 0 533100 -12.476072 -12.476072 -0.01948927 -0.045206545 -0.047085043 0.033823779 -12.476072 0 533200 -12.476073 -12.476073 0.0006467772 0.048378989 -0.022264354 -0.024174304 -12.476073 0 533300 -12.476073 -12.476073 0.0056446969 0.0069738628 -0.0052277762 0.015188004 -12.476073 0 533400 -12.476073 -12.476073 -0.0094978652 -0.01995806 -0.0090584771 0.00052294127 -12.476073 0 533500 -12.476073 -12.476073 -0.01040422 -0.010922335 -0.0052255157 -0.015064809 -12.476073 0 533600 -12.476073 -12.476073 0.00041777009 -0.00069843065 0.0014259799 0.00052576096 -12.476073 0 533655 -12.476073 -12.476073 1.7185051e-05 5.0044106e-05 4.7355486e-05 -4.584444e-05 -12.476073 0 Loop time of 1.72865 on 1 procs for 791 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 = -12.4752106985 -12.4760727392 -12.4760727392 Force two-norm initial, final = 0.133178 3.6248e-07 Force max component initial, final = 0.130258 1.64173e-07 Final line search alpha, max atom move = 1 1.64173e-07 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 94.38 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 0.58 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 1.18 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.06561 | | | 3.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 533655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533655 -12.472719 -12.472719 4.9544635 1.4974258 -1.728903 15.094868 -12.472719 0 533700 -12.472849 -12.472849 0.044060284 0.14741888 0.026265149 -0.041503172 -12.472849 0 533800 -12.472856 -12.472856 0.01732637 -0.021192697 0.07120785 0.001963956 -12.472856 0 533900 -12.472856 -12.472856 0.0020981387 -0.0013710776 0.00012328259 0.0075422111 -12.472856 0 534000 -12.472856 -12.472856 -0.0025590124 -0.0018773319 -0.0081399326 0.0023402272 -12.472856 0 534100 -12.472856 -12.472856 0.00040594715 9.4428195e-05 0.00091035445 0.00021305881 -12.472856 0 534173 -12.472856 -12.472856 -3.5060911e-05 -1.5105084e-05 -0.00010141553 1.1337883e-05 -12.472856 0 Loop time of 1.20131 on 1 procs for 518 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 = -12.4727188361 -12.4728562607 -12.4728562607 Force two-norm initial, final = 0.0511279 3.52242e-07 Force max component initial, final = 0.0495144 3.32739e-07 Final line search alpha, max atom move = 1 3.32739e-07 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 94.90 Neigh | 0.005192 | 0.005192 | 0.005192 | 0.0 | 0.43 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 1.14 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.04158 | | | 3.46 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 534173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534173 -12.464968 -12.464968 12.17921 -3.0730852 1.4111662 38.199548 -12.464968 0 534200 -12.465663 -12.465663 0.51267085 0.64747827 0.35236983 0.53816446 -12.465663 0 534300 -12.46573 -12.46573 0.29624791 1.172879 0.013170606 -0.29730586 -12.46573 0 534400 -12.465738 -12.465738 -0.15126881 -0.19260997 -0.058416013 -0.20278045 -12.465738 0 534500 -12.465739 -12.465739 0.061899298 0.060809227 0.066958583 0.057930083 -12.465739 0 534600 -12.465739 -12.465739 -0.023977097 0.0019004542 -0.052384205 -0.021447539 -12.465739 0 534700 -12.465739 -12.465739 -0.0012494952 -0.0021910616 -0.00023796249 -0.0013194615 -12.465739 0 534800 -12.465739 -12.465739 -9.5623818e-05 -3.3364593e-05 -0.00020503568 -4.8471181e-05 -12.465739 0 534877 -12.465739 -12.465739 -7.1950867e-07 -1.7627402e-06 -1.766784e-06 1.3709982e-06 -12.465739 0 Loop time of 1.6062 on 1 procs for 704 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.464968377 -12.465738732 -12.465738732 Force two-norm initial, final = 0.128232 1.95243e-08 Force max component initial, final = 0.125327 5.79894e-09 Final line search alpha, max atom move = 0.5 2.89947e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5226 | 1.5226 | 1.5226 | 0.0 | 94.80 Neigh | 0.0097828 | 0.0097828 | 0.0097828 | 0.0 | 0.61 Comm | 0.017759 | 0.017759 | 0.017759 | 0.0 | 1.11 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.05508 | | | 3.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 534877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534877 -12.458948 -12.458948 11.296324 -2.7181716 1.8044862 34.802658 -12.458948 0 534900 -12.459504 -12.459504 -0.94188923 -0.74350328 -0.45889893 -1.6232655 -12.459504 0 535000 -12.459568 -12.459568 -0.050650502 -0.049472037 -0.035622628 -0.066856842 -12.459568 0 535100 -12.459568 -12.459568 0.041769969 0.042259918 0.017467514 0.065582475 -12.459568 0 535200 -12.459568 -12.459568 -0.0068606874 -0.0037842031 -0.0060973459 -0.010700513 -12.459568 0 535300 -12.459568 -12.459568 0.0016240492 0.0010486437 0.002424123 0.0013993809 -12.459568 0 535400 -12.459568 -12.459568 0.0016184453 0.0021312948 0.00098528214 0.001738759 -12.459568 0 535500 -12.459568 -12.459568 0.0011722675 0.00082133202 0.0017383413 0.00095712916 -12.459568 0 535600 -12.459568 -12.459568 -1.6670604e-06 -0.00010302264 0.00011076722 -1.2745761e-05 -12.459568 0 535612 -12.459568 -12.459568 -1.2849284e-06 -1.7618088e-05 2.5193246e-05 -1.1429942e-05 -12.459568 0 Loop time of 1.74602 on 1 procs for 735 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4589480374 -12.4595680959 -12.4595680959 Force two-norm initial, final = 0.116796 2.67634e-07 Force max component initial, final = 0.114235 8.27255e-08 Final line search alpha, max atom move = 0.5 4.13627e-08 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6282 | 1.6282 | 1.6282 | 0.0 | 93.25 Neigh | 0.012295 | 0.012295 | 0.012295 | 0.0 | 0.70 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 1.51 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.0782 | | | 4.48 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535612 -12.453944 -12.453944 9.2039563 -2.4261268 1.253876 28.78412 -12.453944 0 535700 -12.454377 -12.454377 -0.63042027 -0.27361171 -0.096432696 -1.5212164 -12.454377 0 535800 -12.454383 -12.454383 -0.017217265 -0.082971868 0.0057326786 0.025587394 -12.454383 0 535900 -12.454383 -12.454383 -0.00097147432 0.0043466437 -0.0098435818 0.0025825151 -12.454383 0 536000 -12.454383 -12.454383 -0.00037334635 -0.00046793016 -0.00040199144 -0.00025011744 -12.454383 0 536100 -12.454383 -12.454383 0.00010670911 -4.2488633e-05 0.00014233561 0.00022028035 -12.454383 0 536200 -12.454383 -12.454383 3.2291149e-06 1.0973528e-05 1.3019522e-05 -1.4305705e-05 -12.454383 0 536236 -12.454383 -12.454383 4.9408493e-07 8.720863e-07 1.0516268e-06 -4.4145833e-07 -12.454383 0 Loop time of 1.99991 on 1 procs for 624 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 = -12.4539437825 -12.4543826445 -12.4543826445 Force two-norm initial, final = 0.0966845 5.13955e-09 Force max component initial, final = 0.0945215 3.45449e-09 Final line search alpha, max atom move = 1 3.45449e-09 Iterations, force evaluations = 624 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8712 | 1.8712 | 1.8712 | 0.0 | 93.56 Neigh | 0.043622 | 0.043622 | 0.043622 | 0.0 | 2.18 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 0.83 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.04 Other | | 0.06777 | | | 3.39 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 536236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536236 -12.449884 -12.449884 6.7601774 -2.6861271 0.55160126 22.415058 -12.449884 0 536300 -12.45017 -12.45017 0.19331747 -1.3256757 0.16434628 1.7412818 -12.45017 0 536400 -12.450176 -12.450176 0.19668539 0.15453485 0.029277685 0.40624364 -12.450176 0 536500 -12.450177 -12.450177 0.035458512 0.098670523 -0.014146428 0.021851442 -12.450177 0 536600 -12.450177 -12.450177 -0.15161392 -0.24696715 -0.070412473 -0.13746213 -12.450177 0 536700 -12.450177 -12.450177 -0.0060770547 -0.0086775146 -0.0076077341 -0.0019459152 -12.450177 0 536800 -12.450177 -12.450177 -9.919807e-05 -6.6426575e-05 -0.00018648422 -4.4683415e-05 -12.450177 0 536900 -12.450177 -12.450177 -7.6821045e-06 -9.6231376e-06 -2.0812012e-06 -1.1341975e-05 -12.450177 0 536942 -12.450177 -12.450177 2.4198892e-09 1.3692586e-08 -1.4537914e-08 8.1049959e-09 -12.450177 0 Loop time of 2.26731 on 1 procs for 706 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4498841657 -12.4501772788 -12.4501772788 Force two-norm initial, final = 0.0755955 2.96982e-09 Force max component initial, final = 0.0736339 5.30679e-10 Final line search alpha, max atom move = 0.5 2.65339e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1324 | 2.1324 | 2.1324 | 0.0 | 94.05 Neigh | 0.0040507 | 0.0040507 | 0.0040507 | 0.0 | 0.18 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 0.77 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.1123 | | | 4.95 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 536942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536942 -12.446797 -12.446797 4.9943012 -2.2731441 0.29384557 16.962202 -12.446797 0 537000 -12.446956 -12.446956 -0.29129986 -0.42362235 0.082044585 -0.53232182 -12.446956 0 537100 -12.44696 -12.44696 0.13270808 0.18900946 -0.065298311 0.27441309 -12.44696 0 537200 -12.446961 -12.446961 0.14141679 0.083258876 0.22692407 0.11406741 -12.446961 0 537300 -12.446962 -12.446962 -0.095703788 -0.061899839 -0.24950218 0.024290652 -12.446962 0 537400 -12.446962 -12.446962 0.0032640944 0.028558364 -0.087972466 0.069206385 -12.446962 0 537500 -12.446962 -12.446962 0.01026989 0.0086092065 0.009704271 0.012496192 -12.446962 0 537598 -12.446962 -12.446962 -0.00051942091 -0.00046698945 -0.00046123288 -0.0006300404 -12.446962 0 Loop time of 1.61856 on 1 procs for 656 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 = -12.4467974644 -12.4469622403 -12.4469622403 Force two-norm initial, final = 0.0573211 3.90854e-06 Force max component initial, final = 0.0557384 2.07031e-06 Final line search alpha, max atom move = 1 2.07031e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 95.57 Neigh | 0.0061331 | 0.0061331 | 0.0061331 | 0.0 | 0.38 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 0.96 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.04 Other | | 0.04913 | | | 3.04 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537598 -12.444615 -12.444615 3.9827812 -1.2584723 0.52428436 12.682532 -12.444615 0 537600 -12.44462 -12.44462 -0.14558294 0.52227081 0.48159919 -1.4406188 -12.44462 0 537700 -12.444702 -12.444702 -0.094112037 -0.35232028 -0.26071326 0.33069743 -12.444702 0 537800 -12.444702 -12.444702 0.028909863 0.054692707 0.048136072 -0.01609919 -12.444702 0 537900 -12.444703 -12.444703 0.040723072 -0.0091332033 0.0081927068 0.12310971 -12.444703 0 538000 -12.444703 -12.444703 -0.017007042 -0.05897788 0.027390922 -0.019434168 -12.444703 0 538100 -12.444703 -12.444703 0.0063092591 0.0083675537 0.014138588 -0.0035783639 -12.444703 0 538200 -12.444703 -12.444703 -0.020127902 -0.0042613666 -0.012090206 -0.044032135 -12.444703 0 538300 -12.444703 -12.444703 -0.00056335772 8.6576827e-05 0.00084324643 -0.0026198964 -12.444703 0 538400 -12.444703 -12.444703 3.7271667e-05 0.00054039781 0.00030041804 -0.00072900084 -12.444703 0 538415 -12.444703 -12.444703 8.1350185e-06 -7.5124143e-06 -1.7125538e-05 4.9043008e-05 -12.444703 0 Loop time of 1.79989 on 1 procs for 817 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4446145263 -12.4447029259 -12.4447029259 Force two-norm initial, final = 0.0426586 2.20604e-07 Force max component initial, final = 0.0416843 1.61192e-07 Final line search alpha, max atom move = 1 1.61192e-07 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6968 | 1.6968 | 1.6968 | 0.0 | 94.27 Neigh | 0.0031805 | 0.0031805 | 0.0031805 | 0.0 | 0.18 Comm | 0.020287 | 0.020287 | 0.020287 | 0.0 | 1.13 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.07853 | | | 4.36 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 538415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538415 -12.44333 -12.44333 2.3462178 -0.74707574 0.2972616 7.4884676 -12.44333 0 538500 -12.443361 -12.443361 -0.0094317119 -0.05225009 0.053698786 -0.029743832 -12.443361 0 538600 -12.443361 -12.443361 -0.023033669 -0.040039277 -0.012641282 -0.016420448 -12.443361 0 538700 -12.443361 -12.443361 0.0025975165 -0.035278406 0.029753154 0.013317801 -12.443361 0 538800 -12.443361 -12.443361 -0.010595601 -0.010880239 -0.011882429 -0.0090241349 -12.443361 0 538870 -12.443361 -12.443361 0.00061159496 0.00082985089 0.00044528092 0.00055965308 -12.443361 0 Loop time of 1.45758 on 1 procs for 455 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4433301652 -12.4433614858 -12.4433614858 Force two-norm initial, final = 0.0251887 3.83282e-06 Force max component initial, final = 0.024617 2.72829e-06 Final line search alpha, max atom move = 1 2.72829e-06 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 91.78 Neigh | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 0.20 Comm | 0.027616 | 0.027616 | 0.027616 | 0.0 | 1.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.08874 | | | 6.09 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538870 -12.442918 -12.442918 0.76522152 -0.2247312 0.078512292 2.4418835 -12.442918 0 538900 -12.442921 -12.442921 -0.052470134 -0.11396792 0.081235925 -0.12467841 -12.442921 0 539000 -12.442921 -12.442921 -0.0080438691 0.00560813 -0.028215638 -0.0015240989 -12.442921 0 539100 -12.442921 -12.442921 0.0055075555 0.0063010429 0.00087810854 0.0093435149 -12.442921 0 539200 -12.442921 -12.442921 -0.0013326481 0.0034333216 0.0018516464 -0.0092829124 -12.442921 0 539293 -12.442921 -12.442921 0.0004171261 0.0002666778 0.00076628423 0.00021841628 -12.442921 0 Loop time of 0.937926 on 1 procs for 423 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4429176712 -12.4429210659 -12.4429210659 Force two-norm initial, final = 0.00820632 3.27839e-06 Force max component initial, final = 0.00802809 2.51936e-06 Final line search alpha, max atom move = 1 2.51936e-06 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89068 | 0.89068 | 0.89068 | 0.0 | 94.96 Neigh | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.22 Comm | 0.010538 | 0.010538 | 0.010538 | 0.0 | 1.12 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.03406 | | | 3.63 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 539293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539293 -12.443372 -12.443372 -0.77039384 0.28701464 -0.13313538 -2.4650608 -12.443372 0 539300 -12.443375 -12.443375 0.017171775 0.090952125 -0.083598032 0.044161231 -12.443375 0 539400 -12.443376 -12.443376 0.015072526 0.021498348 0.010784783 0.012934446 -12.443376 0 539500 -12.443376 -12.443376 -0.0021552768 -0.0053887897 0.0082471189 -0.0093241597 -12.443376 0 539600 -12.443376 -12.443376 -1.9280977e-05 -2.9448239e-05 -1.2902213e-05 -1.5492478e-05 -12.443376 0 539614 -12.443376 -12.443376 -4.4581397e-05 -1.0049422e-05 -7.2841271e-05 -5.0853499e-05 -12.443376 0 Loop time of 0.650185 on 1 procs for 321 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4433721629 -12.4433756671 -12.4433756671 Force two-norm initial, final = 0.00831055 2.95818e-07 Force max component initial, final = 0.00810456 2.39478e-07 Final line search alpha, max atom move = 1 2.39478e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61472 | 0.61472 | 0.61472 | 0.0 | 94.55 Neigh | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.14 Comm | 0.0080793 | 0.0080793 | 0.0080793 | 0.0 | 1.24 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.06 Other | | 0.02599 | | | 4.00 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 539614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539614 -12.4447 -12.4447 -2.2706157 0.77275677 -0.34014675 -7.2444571 -12.4447 0 539700 -12.444729 -12.444729 0.16046365 0.47445704 -0.22665079 0.23358471 -12.444729 0 539800 -12.44473 -12.44473 -0.21352459 -0.35631295 -0.14813809 -0.13612272 -12.44473 0 539900 -12.444731 -12.444731 0.051621009 0.097091951 -0.025764536 0.083535613 -12.444731 0 540000 -12.444731 -12.444731 -0.002171599 0.0067652285 0.0068204528 -0.020100478 -12.444731 0 540100 -12.444731 -12.444731 -0.0016971619 -0.0074540784 -0.0089798167 0.011342409 -12.444731 0 540200 -12.444731 -12.444731 -0.00058372992 0.0026607371 0.0018858405 -0.0062977673 -12.444731 0 540300 -12.444731 -12.444731 -0.00026780469 -0.00093489535 -0.00087609654 0.0010075778 -12.444731 0 540400 -12.444731 -12.444731 0.00024272882 -4.5347232e-05 0.00048710076 0.00028643292 -12.444731 0 540500 -12.444731 -12.444731 0.00028525958 0.00060868993 -3.6601427e-05 0.00028369025 -12.444731 0 540600 -12.444731 -12.444731 0.00014360611 1.4750828e-05 0.00029509406 0.00012097345 -12.444731 0 540700 -12.444731 -12.444731 -4.7729329e-06 9.1326337e-06 -1.4505314e-05 -8.9461182e-06 -12.444731 0 540800 -12.444731 -12.444731 -1.3946518e-05 -8.3555317e-06 -7.1942885e-06 -2.6289735e-05 -12.444731 0 540900 -12.444731 -12.444731 -1.7360799e-06 -1.3226408e-06 -1.2647616e-06 -2.6208372e-06 -12.444731 0 541000 -12.444731 -12.444731 -5.9470294e-07 -2.1866387e-06 8.0224613e-07 -3.997163e-07 -12.444731 0 541032 -12.444731 -12.444731 3.9489512e-08 4.4315602e-07 -2.9414573e-07 -3.0541751e-08 -12.444731 0 Loop time of 3.00125 on 1 procs for 1418 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 = -12.44470016 -12.4447310372 -12.4447310372 Force two-norm initial, final = 0.024391 2.39095e-09 Force max component initial, final = 0.0238173 1.45678e-09 Final line search alpha, max atom move = 1 1.45678e-09 Iterations, force evaluations = 1418 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8379 | 2.8379 | 2.8379 | 0.0 | 94.56 Neigh | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 0.10 Comm | 0.047087 | 0.047087 | 0.047087 | 0.0 | 1.57 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.05 Other | | 0.1112 | | | 3.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 541032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541032 -12.446919 -12.446919 -3.7434426 1.2161142 -0.54144703 -11.904995 -12.446919 0 541100 -12.446999 -12.446999 -0.043219987 0.42088093 -0.19809124 -0.35244964 -12.446999 0 541200 -12.447002 -12.447002 -0.075058458 -0.27258861 0.11275321 -0.065339974 -12.447002 0 541300 -12.447003 -12.447003 0.16241115 0.30356299 -0.023937966 0.20760844 -12.447003 0 541400 -12.447004 -12.447004 -0.019855229 -0.019625502 -0.1474904 0.10755021 -12.447004 0 541500 -12.447004 -12.447004 -0.00083297013 -0.0030770345 -0.0015162709 0.002094395 -12.447004 0 541600 -12.447004 -12.447004 -0.00011766829 0.001309106 0.00090305673 -0.0025651676 -12.447004 0 541686 -12.447004 -12.447004 -2.0685985e-06 -4.7451824e-06 9.0531227e-06 -1.0513736e-05 -12.447004 0 Loop time of 1.40295 on 1 procs for 654 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 = -12.4469186608 -12.447003747 -12.447003747 Force two-norm initial, final = 0.0400616 1.34223e-07 Force max component initial, final = 0.0391355 3.45619e-08 Final line search alpha, max atom move = 1 3.45619e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 94.71 Neigh | 0.0051384 | 0.0051384 | 0.0051384 | 0.0 | 0.37 Comm | 0.016973 | 0.016973 | 0.016973 | 0.0 | 1.21 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.06 Other | | 0.05124 | | | 3.65 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: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 541686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541686 -12.450052 -12.450052 -5.1934639 1.5993114 -0.73764112 -16.442062 -12.450052 0 541700 -12.450186 -12.450186 -0.31691888 0.3092244 -0.0186637 -1.2413173 -12.450186 0 541800 -12.450218 -12.450218 0.020471919 0.042047964 0.1393349 -0.11996711 -12.450218 0 541900 -12.450218 -12.450218 0.00069525977 -0.0013991425 0.00024877372 0.0032361481 -12.450218 0 541947 -12.450218 -12.450218 0.00017300963 0.00022045182 8.268996e-05 0.0002158871 -12.450218 0 Loop time of 0.561258 on 1 procs for 261 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 = -12.4500523638 -12.4502180643 -12.4502180643 Force two-norm initial, final = 0.055301 1.34514e-06 Force max component initial, final = 0.0540408 7.24375e-07 Final line search alpha, max atom move = 1 7.24375e-07 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52557 | 0.52557 | 0.52557 | 0.0 | 93.64 Neigh | 0.0074716 | 0.0074716 | 0.0074716 | 0.0 | 1.33 Comm | 0.0074408 | 0.0074408 | 0.0074408 | 0.0 | 1.33 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.05 Other | | 0.0204 | | | 3.64 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 17 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 : 541947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541947 -12.454142 -12.454142 -5.9466638 2.7553969 -0.7691341 -19.826254 -12.454142 0 542000 -12.454384 -12.454384 0.11199873 0.9334471 -1.1341233 0.53667241 -12.454384 0 542100 -12.454397 -12.454397 0.14760826 0.88704548 -0.046166304 -0.3980544 -12.454397 0 542200 -12.454399 -12.454399 0.045037604 0.16373166 0.025652879 -0.054271726 -12.454399 0 542300 -12.4544 -12.4544 0.1421064 0.24523743 -0.22985395 0.41093571 -12.4544 0 542400 -12.4544 -12.4544 0.0058922132 -0.018273567 0.00058352566 0.035366681 -12.4544 0 542500 -12.4544 -12.4544 -0.0032166467 -0.0014897623 -0.0013727155 -0.0067874622 -12.4544 0 542600 -12.4544 -12.4544 0.00096959152 0.0010532662 0.00105685 0.00079865836 -12.4544 0 542625 -12.4544 -12.4544 -0.00018144137 -0.00029266736 -0.00052265067 0.00027099392 -12.4544 0 Loop time of 1.54636 on 1 procs for 678 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 = -12.4541416966 -12.4543998086 -12.4543998086 Force two-norm initial, final = 0.0670647 2.16412e-06 Force max component initial, final = 0.065148 1.71697e-06 Final line search alpha, max atom move = 1 1.71697e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 93.89 Neigh | 0.0075889 | 0.0075889 | 0.0075889 | 0.0 | 0.49 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 1.14 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.05 Other | | 0.06835 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 542625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542625 -12.459208 -12.459208 -8.0036604 2.0644161 -1.1062207 -24.969177 -12.459208 0 542700 -12.459586 -12.459586 -0.53764894 -0.045099106 -1.4695168 -0.098330922 -12.459586 0 542800 -12.459598 -12.459598 -0.72004708 -0.50689729 -1.1678569 -0.48538702 -12.459598 0 542900 -12.459602 -12.459602 0.1548585 0.23704906 0.33347412 -0.10594767 -12.459602 0 543000 -12.459606 -12.459606 -0.2190402 -0.22817988 0.26900792 -0.69794863 -12.459606 0 543100 -12.459607 -12.459607 0.001350574 0.002091336 0.0022587437 -0.00029835762 -12.459607 0 543200 -12.459607 -12.459607 0.0007083067 0.0011033607 0.00065260697 0.00036895247 -12.459607 0 543300 -12.459607 -12.459607 0.00015376328 -5.3427468e-05 0.00028043962 0.00023427768 -12.459607 0 543331 -12.459607 -12.459607 -3.6487661e-08 -2.2274165e-07 1.9808896e-08 9.3469772e-08 -12.459607 0 Loop time of 1.42136 on 1 procs for 706 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.459207688 -12.4596068487 -12.4596068487 Force two-norm initial, final = 0.0838641 5.94198e-08 Force max component initial, final = 0.0820241 1.43588e-08 Final line search alpha, max atom move = 0.5 7.17938e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 94.34 Neigh | 0.009376 | 0.009376 | 0.009376 | 0.0 | 0.66 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 1.21 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.05 Other | | 0.05297 | | | 3.73 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 543331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543331 -12.46524 -12.46524 -8.9462928 2.756927 -1.0157336 -28.580072 -12.46524 0 543400 -12.465764 -12.465764 0.12590793 -0.3505782 0.72758533 0.00071666211 -12.465764 0 543500 -12.465776 -12.465776 0.046133426 0.02538524 0.06055967 0.052455369 -12.465776 0 543600 -12.465776 -12.465776 -0.024635684 0.076386241 -0.095148235 -0.055145058 -12.465776 0 543700 -12.465776 -12.465776 0.00096933193 -0.0041092417 -0.0082147132 0.015231951 -12.465776 0 543800 -12.465776 -12.465776 -0.0023530876 -0.021804766 0.014720972 2.4531527e-05 -12.465776 0 543900 -12.465776 -12.465776 0.00015768772 0.00016371819 0.00030430081 5.0441696e-06 -12.465776 0 543928 -12.465776 -12.465776 -6.3177053e-06 3.5819573e-06 -1.4984481e-05 -7.5505926e-06 -12.465776 0 Loop time of 1.25322 on 1 procs for 597 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4652403351 -12.4657756728 -12.4657756728 Force two-norm initial, final = 0.096072 7.09311e-08 Force max component initial, final = 0.0938512 4.9188e-08 Final line search alpha, max atom move = 1 4.9188e-08 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 93.78 Neigh | 0.013744 | 0.013744 | 0.013744 | 0.0 | 1.10 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 1.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.04748 | | | 3.79 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 543928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543928 -12.472188 -12.472188 -11.081747 0.93418177 -1.3778208 -32.801602 -12.472188 0 544000 -12.472874 -12.472874 -0.77761325 -2.5264915 -1.0806912 1.274343 -12.472874 0 544100 -12.472888 -12.472888 -0.057840124 0.10103124 0.00070019509 -0.27525181 -12.472888 0 544200 -12.472888 -12.472888 -0.022159432 -0.11519057 0.07797591 -0.029263636 -12.472888 0 544300 -12.472888 -12.472888 0.0017370446 0.025742519 -0.019703376 -0.00082800971 -12.472888 0 544400 -12.472888 -12.472888 -0.0054683705 -0.0010274114 -0.020597693 0.0052199926 -12.472888 0 544500 -12.472888 -12.472888 -0.00025772834 -0.00021011672 0.0002190161 -0.00078208441 -12.472888 0 544600 -12.472888 -12.472888 7.3023314e-05 5.8798805e-05 8.8292938e-05 7.1978198e-05 -12.472888 0 544665 -12.472888 -12.472888 -2.1842671e-06 -3.1906195e-06 -8.1922198e-07 -2.5429597e-06 -12.472888 0 Loop time of 1.67787 on 1 procs for 737 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 = -12.4721884109 -12.4728882732 -12.4728882732 Force two-norm initial, final = 0.109751 1.36703e-08 Force max component initial, final = 0.107669 1.04672e-08 Final line search alpha, max atom move = 1 1.04672e-08 Iterations, force evaluations = 737 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 93.52 Neigh | 0.016379 | 0.016379 | 0.016379 | 0.0 | 0.98 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 1.17 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.013067 | 0.013067 | 0.013067 | 0.0 | 0.78 Other | | 0.05951 | | | 3.55 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 43 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 : 544665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544665 -12.479931 -12.479931 -11.906315 0.35871823 -1.9112459 -34.166418 -12.479931 0 544700 -12.480663 -12.480663 -1.9359813 -0.40416375 -0.1717468 -5.2320335 -12.480663 0 544800 -12.480724 -12.480724 -0.15310449 -0.37617729 -0.065656703 -0.017479471 -12.480724 0 544900 -12.480726 -12.480726 0.11618109 0.21606352 0.17848723 -0.046007493 -12.480726 0 545000 -12.480726 -12.480726 0.002164763 0.015531729 0.018328572 -0.027366011 -12.480726 0 545100 -12.480726 -12.480726 -0.028838785 -0.04263428 -0.03400169 -0.0098803862 -12.480726 0 545200 -12.480726 -12.480726 -0.00021977828 -0.025098171 0.00037828167 0.024060555 -12.480726 0 545300 -12.480726 -12.480726 0.026332695 0.0060794087 0.034876863 0.038041813 -12.480726 0 545400 -12.480726 -12.480726 -0.0009021389 -0.00077948203 -0.00090403652 -0.0010228981 -12.480726 0 545500 -12.480726 -12.480726 0.00030577876 0.00039272001 0.00047607119 4.8545096e-05 -12.480726 0 545600 -12.480726 -12.480726 -2.0023772e-06 -6.1371875e-06 -7.4976153e-06 7.6276712e-06 -12.480726 0 545700 -12.480726 -12.480726 -6.8293081e-07 4.5376626e-07 4.6090287e-07 -2.9634616e-06 -12.480726 0 545722 -12.480726 -12.480726 -2.0050008e-10 1.1094117e-08 -1.3898741e-08 2.203124e-09 -12.480726 0 Loop time of 2.94196 on 1 procs for 1057 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4799314283 -12.4807263078 -12.4807263078 Force two-norm initial, final = 0.114442 4.50537e-10 Force max component initial, final = 0.112094 8.58404e-11 Final line search alpha, max atom move = 0.5 4.29202e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7391 | 2.7391 | 2.7391 | 0.0 | 93.11 Neigh | 0.025268 | 0.025268 | 0.025268 | 0.0 | 0.86 Comm | 0.028462 | 0.028462 | 0.028462 | 0.0 | 0.97 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.04 Other | | 0.1477 | | | 5.02 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 545722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545722 -12.488019 -12.488019 -10.757264 1.9537671 -1.1247482 -33.10081 -12.488019 0 545800 -12.488778 -12.488778 -0.15077721 0.43550581 -0.93849027 0.050652838 -12.488778 0 545900 -12.488817 -12.488817 -0.010515013 0.18901074 -0.095156683 -0.1253991 -12.488817 0 546000 -12.488817 -12.488817 -0.0075886264 -0.012775469 -0.0082417213 -0.0017486892 -12.488817 0 546100 -12.488818 -12.488818 0.00025922687 0.0083605195 -0.0077545881 0.00017174923 -12.488818 0 546200 -12.488818 -12.488818 0.0035405212 0.0030048354 0.001964411 0.0056523171 -12.488818 0 546300 -12.488818 -12.488818 6.9596436e-06 -5.1705354e-05 1.2690763e-05 5.9893521e-05 -12.488818 0 546301 -12.488818 -12.488818 6.9596436e-06 -5.1705354e-05 1.2690763e-05 5.9893521e-05 -12.488818 0 Loop time of 1.56707 on 1 procs for 579 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4880191744 -12.4888176232 -12.4888176232 Force two-norm initial, final = 0.111039 3.10016e-07 Force max component initial, final = 0.108543 1.96413e-07 Final line search alpha, max atom move = 0.5 9.82064e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 94.22 Neigh | 0.015962 | 0.015962 | 0.015962 | 0.0 | 1.02 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 1.78 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.0459 | | | 2.93 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 546301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546301 -12.495749 -12.495749 -11.014379 -0.84251537 -0.75300607 -31.447617 -12.495749 0 546400 -12.496421 -12.496421 0.17244641 0.73825334 -0.42152187 0.20060775 -12.496421 0 546500 -12.496435 -12.496435 0.013456148 0.078528117 -0.031256953 -0.0069027201 -12.496435 0 546600 -12.496436 -12.496436 0.041422125 0.021787903 0.010408101 0.092070371 -12.496436 0 546700 -12.496436 -12.496436 -0.0030615725 8.0882796e-05 0.00041428028 -0.0096798807 -12.496436 0 546800 -12.496436 -12.496436 0.00017613864 0.00035624738 0.0013281928 -0.0011560243 -12.496436 0 546900 -12.496436 -12.496436 0.0013752162 0.0012302332 0.0018791778 0.0010162374 -12.496436 0 547000 -12.496436 -12.496436 4.2182037e-05 5.6703372e-06 3.3274326e-05 8.7601447e-05 -12.496436 0 547100 -12.496436 -12.496436 -2.2502689e-05 -2.2694854e-05 -4.9758676e-07 -4.4315626e-05 -12.496436 0 547200 -12.496436 -12.496436 3.1031329e-05 1.5346065e-05 3.3606567e-05 4.4141355e-05 -12.496436 0 547300 -12.496436 -12.496436 -4.982463e-07 -8.2765329e-07 -6.4810791e-07 -1.8977709e-08 -12.496436 0 547317 -12.496436 -12.496436 1.0670743e-06 1.5080316e-06 1.5275262e-06 1.6566518e-07 -12.496436 0 Loop time of 2.83658 on 1 procs for 1016 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 = -12.4957485989 -12.4964355538 -12.4964355538 Force two-norm initial, final = 0.105235 7.06092e-09 Force max component initial, final = 0.103072 5.00458e-09 Final line search alpha, max atom move = 1 5.00458e-09 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6661 | 2.6661 | 2.6661 | 0.0 | 93.99 Neigh | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.52 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 0.92 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.04 Other | | 0.1281 | | | 4.52 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 547317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547317 -12.502019 -12.502019 -8.5054975 -1.1757782 0.20590015 -24.546614 -12.502019 0 547400 -12.50243 -12.50243 0.14277941 -0.07231562 0.1104417 0.39021214 -12.50243 0 547500 -12.502434 -12.502434 0.017525281 0.029672835 -0.021289044 0.044192051 -12.502434 0 547600 -12.502434 -12.502434 -0.09916433 -0.10613602 -0.073254915 -0.11810205 -12.502434 0 547700 -12.502434 -12.502434 -0.0045501381 -0.011858623 0.0052060176 -0.0069978089 -12.502434 0 547800 -12.502434 -12.502434 -0.0085718316 -0.0033733036 -0.012378764 -0.0099634273 -12.502434 0 547900 -12.502434 -12.502434 -0.0038594901 -0.0096502105 0.00048394983 -0.0024122095 -12.502434 0 548000 -12.502434 -12.502434 -0.00082416793 0.0028435411 -0.0048650806 -0.00045096435 -12.502434 0 548060 -12.502434 -12.502434 -0.00029728225 -0.00020984985 -0.00018438489 -0.00049761201 -12.502434 0 Loop time of 2.67244 on 1 procs for 743 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 = -12.502018898 -12.5024344515 -12.5024344515 Force two-norm initial, final = 0.0821902 2.7378e-06 Force max component initial, final = 0.080418 1.63036e-06 Final line search alpha, max atom move = 1 1.63036e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5196 | 2.5196 | 2.5196 | 0.0 | 94.28 Neigh | 0.016895 | 0.016895 | 0.016895 | 0.0 | 0.63 Comm | 0.019602 | 0.019602 | 0.019602 | 0.0 | 0.73 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.03 Other | | 0.1153 | | | 4.31 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 548060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548060 -12.50557 -12.50557 -4.4228939 -1.5709382 1.5978476 -13.295591 -12.50557 0 548100 -12.505683 -12.505683 -0.61159995 0.64180254 -1.6665661 -0.81003629 -12.505683 0 548200 -12.505688 -12.505688 -0.094029954 -0.26365113 0.045757555 -0.064196291 -12.505688 0 548300 -12.505688 -12.505688 -0.067933596 0.022141798 0.04093017 -0.26687275 -12.505688 0 548400 -12.505688 -12.505688 -0.015052306 0.0094967118 -0.060562235 0.005908606 -12.505688 0 548500 -12.505688 -12.505688 0.0031946116 -0.028937455 0.026567264 0.011954025 -12.505688 0 548600 -12.505688 -12.505688 -0.0013757903 0.0095210685 -0.011804703 -0.0018437364 -12.505688 0 548700 -12.505688 -12.505688 -0.0010438106 0.00057304087 0.010952774 -0.014657247 -12.505688 0 548800 -12.505688 -12.505688 4.8706694e-06 -6.1441121e-05 8.9552786e-05 -1.3499658e-05 -12.505688 0 548900 -12.505688 -12.505688 3.6211681e-05 8.3818857e-05 -3.584809e-05 6.0664278e-05 -12.505688 0 548941 -12.505688 -12.505688 1.3114844e-06 -1.728161e-06 5.4855586e-06 1.7705551e-07 -12.505688 0 Loop time of 2.13965 on 1 procs for 881 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 = -12.505569751 -12.5056884335 -12.5056884335 Force two-norm initial, final = 0.0450717 3.13907e-08 Force max component initial, final = 0.043544 1.79622e-08 Final line search alpha, max atom move = 1 1.79622e-08 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0458 | 2.0458 | 2.0458 | 0.0 | 95.61 Neigh | 0.0042062 | 0.0042062 | 0.0042062 | 0.0 | 0.20 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.99 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.05 Other | | 0.0673 | | | 3.15 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 11 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 : 548941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548941 -12.505634 -12.505634 0.055715235 -3.4406301 2.9663024 0.64147342 -12.505634 0 549000 -12.505635 -12.505635 -0.0029359913 0.0042484173 -0.0073475052 -0.0057088861 -12.505635 0 549087 -12.505635 -12.505635 0.00060200396 0.00050171607 0.0017708978 -0.00046660202 -12.505635 0 Loop time of 0.364691 on 1 procs for 146 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 = -12.5056340157 -12.5056351477 -12.5056351477 Force two-norm initial, final = 0.0150301 6.45341e-06 Force max component initial, final = 0.0112665 5.79847e-06 Final line search alpha, max atom move = 1 5.79847e-06 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3481 | 0.3481 | 0.3481 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038075 | 0.0038075 | 0.0038075 | 0.0 | 1.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.06 Other | | 0.01256 | | | 3.44 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 549087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549087 -12.502404 -12.502404 4.4778905 -4.1923952 3.3712344 14.254832 -12.502404 0 549100 -12.502507 -12.502507 0.25358899 0.72765707 0.0040878446 0.029022049 -12.502507 0 549200 -12.502532 -12.502532 -0.035286891 -0.0076383556 0.065803179 -0.1640255 -12.502532 0 549300 -12.502532 -12.502532 -0.02776858 0.0060486848 -0.041502547 -0.047851878 -12.502532 0 549400 -12.502532 -12.502532 0.044558365 0.10756844 0.032337143 -0.0062304865 -12.502532 0 549500 -12.502532 -12.502532 -0.039664795 -0.041591972 -0.024237502 -0.053164912 -12.502532 0 549600 -12.502532 -12.502532 -0.00020379307 0.0041832501 -0.0020248157 -0.0027698136 -12.502532 0 549700 -12.502532 -12.502532 0.00039574023 0.00047992674 0.00051331281 0.00019398114 -12.502532 0 549793 -12.502532 -12.502532 -1.2017407e-07 2.1023435e-06 -4.3585374e-07 -2.0270119e-06 -12.502532 0 Loop time of 1.54305 on 1 procs for 706 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5024042143 -12.5025321579 -12.5025321579 Force two-norm initial, final = 0.0508386 2.54682e-07 Force max component initial, final = 0.0466782 5.14785e-08 Final line search alpha, max atom move = 0.5 2.57392e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 94.48 Neigh | 0.0063279 | 0.0063279 | 0.0063279 | 0.0 | 0.41 Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 1.20 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.05 Other | | 0.05925 | | | 3.84 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 549793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549793 -12.496991 -12.496991 7.9868253 -4.5605361 4.1086348 24.412377 -12.496991 0 549800 -12.49723 -12.49723 0.983951 -1.423277 1.770706 2.6044239 -12.49723 0 549900 -12.497328 -12.497328 0.1058144 0.26979716 -0.70914446 0.75679049 -12.497328 0 550000 -12.497337 -12.497337 -0.30288831 0.32680791 -0.49111885 -0.74435399 -12.497337 0 550100 -12.49734 -12.49734 -0.18976851 -0.3666621 -0.094486195 -0.10815723 -12.49734 0 550200 -12.497342 -12.497342 -0.027203792 -0.050643157 -0.056547353 0.025579135 -12.497342 0 550300 -12.497342 -12.497342 0.0068816921 0.012582395 0.0060324955 0.002030186 -12.497342 0 550400 -12.497342 -12.497342 0.033352582 0.067353746 0.02988155 0.0028224495 -12.497342 0 550500 -12.497342 -12.497342 0.044719336 0.037646508 0.068884644 0.027626855 -12.497342 0 550600 -12.497342 -12.497342 0.00016642141 -0.00021548326 8.2254306e-05 0.00063249317 -12.497342 0 550700 -12.497342 -12.497342 -1.4212163e-05 -1.4905085e-05 -2.4806455e-05 -2.9249493e-06 -12.497342 0 550800 -12.497342 -12.497342 -2.4361526e-07 -1.7178363e-07 -3.3823644e-07 -2.2082571e-07 -12.497342 0 550849 -12.497342 -12.497342 -8.4792904e-11 -2.376224e-09 1.9451132e-10 1.927334e-09 -12.497342 0 Loop time of 2.2834 on 1 procs for 1056 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4969911149 -12.497342335 -12.497342335 Force two-norm initial, final = 0.0841006 1.33701e-11 Force max component initial, final = 0.0799527 7.7857e-12 Final line search alpha, max atom move = 0.5 3.89285e-12 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1566 | 2.1566 | 2.1566 | 0.0 | 94.45 Neigh | 0.01087 | 0.01087 | 0.01087 | 0.0 | 0.48 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 1.19 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.06 Other | | 0.08722 | | | 3.82 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 550849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550849 -12.490677 -12.490677 10.459914 -3.7204578 5.1390999 29.9611 -12.490677 0 550900 -12.491174 -12.491174 -0.30206132 -0.40141684 -0.13948702 -0.3652801 -12.491174 0 551000 -12.491186 -12.491186 -0.10237448 0.0028253347 -0.15988852 -0.15006024 -12.491186 0 551100 -12.491186 -12.491186 -0.013646612 -0.017826406 -0.086123258 0.063009828 -12.491186 0 551200 -12.491186 -12.491186 0.042903627 0.060376883 0.015959711 0.052374287 -12.491186 0 551300 -12.491187 -12.491187 -0.00051081755 -0.00028555271 -0.0023992012 0.0011523012 -12.491187 0 551400 -12.491187 -12.491187 0.0021083004 0.00029348983 0.0014424546 0.0045889567 -12.491187 0 551500 -12.491187 -12.491187 -0.0052590372 -0.0042746618 -0.0012926063 -0.010209843 -12.491187 0 551600 -12.491187 -12.491187 0.0012829057 0.00078581379 0.0018173769 0.0012455263 -12.491187 0 551700 -12.491187 -12.491187 4.2928967e-07 -0.00017954008 0.00013951523 4.1312724e-05 -12.491187 0 551800 -12.491187 -12.491187 3.4545553e-06 7.359421e-05 -0.00015344041 9.0209871e-05 -12.491187 0 551808 -12.491187 -12.491187 9.3820095e-05 0.00018369111 3.17098e-06 9.4598198e-05 -12.491187 0 Loop time of 3.29748 on 1 procs for 959 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4906767624 -12.4911866618 -12.4911866618 Force two-norm initial, final = 0.102345 6.78035e-07 Force max component initial, final = 0.0981517 6.02062e-07 Final line search alpha, max atom move = 1 6.02062e-07 Iterations, force evaluations = 959 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.125 | 3.125 | 3.125 | 0.0 | 94.77 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.31 Comm | 0.025519 | 0.025519 | 0.025519 | 0.0 | 0.77 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.04 Other | | 0.1354 | | | 4.11 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 551808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551808 -12.484404 -12.484404 10.41573 -4.4072603 4.8139435 30.840506 -12.484404 0 551900 -12.484931 -12.484931 -0.79641749 -0.070104867 -1.9612991 -0.35784851 -12.484931 0 552000 -12.484934 -12.484934 -0.00037527634 0.063034302 -0.1079488 0.043788673 -12.484934 0 552100 -12.484934 -12.484934 0.00048102654 0.0040977344 -0.0046104764 0.0019558217 -12.484934 0 552161 -12.484934 -12.484934 1.8254334e-05 -1.4458407e-07 3.4661014e-05 2.0246573e-05 -12.484934 0 Loop time of 0.728002 on 1 procs for 353 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4844041763 -12.484933726 -12.484933726 Force two-norm initial, final = 0.10534 5.01391e-07 Force max component initial, final = 0.101069 1.13623e-07 Final line search alpha, max atom move = 0.5 5.68113e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67593 | 0.67593 | 0.67593 | 0.0 | 92.85 Neigh | 0.012278 | 0.012278 | 0.012278 | 0.0 | 1.69 Comm | 0.0098991 | 0.0098991 | 0.0098991 | 0.0 | 1.36 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.06 Other | | 0.02939 | | | 4.04 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 552161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552161 -12.478658 -12.478658 9.7254636 -3.9702231 4.2357356 28.910878 -12.478658 0 552200 -12.479091 -12.479091 0.70458467 3.8355934 -1.6944417 -0.027397714 -12.479091 0 552300 -12.479119 -12.479119 -0.035129938 0.038070812 0.041411781 -0.18487241 -12.479119 0 552400 -12.479119 -12.479119 -0.044027307 -0.040227306 -0.11428844 0.022433827 -12.479119 0 552500 -12.479119 -12.479119 -0.014223552 -0.041776019 0.037942512 -0.038837151 -12.479119 0 552600 -12.479119 -12.479119 0.018009564 0.0071404965 0.048068003 -0.0011798083 -12.479119 0 552700 -12.479119 -12.479119 0.00012382715 -0.0016753186 0.0023782698 -0.00033146967 -12.479119 0 552800 -12.479119 -12.479119 -6.4819013e-05 -0.00014108955 -2.7856135e-05 -2.5511352e-05 -12.479119 0 552809 -12.479119 -12.479119 0.00047237901 0.00018193571 0.0002825753 0.00095262603 -12.479119 0 Loop time of 1.40173 on 1 procs for 648 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 = -12.4786581903 -12.4791191969 -12.4791191969 Force two-norm initial, final = 0.0985404 3.32142e-06 Force max component initial, final = 0.0947796 3.12291e-06 Final line search alpha, max atom move = 1 3.12291e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3141 | 1.3141 | 1.3141 | 0.0 | 93.75 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 0.76 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 1.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.05972 | | | 4.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 552809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552809 -12.47373 -12.47373 8.1000581 -4.0239396 3.2429653 25.081149 -12.47373 0 552900 -12.47407 -12.47407 0.061659108 -0.66203402 0.8419642 0.0050471441 -12.47407 0 553000 -12.474076 -12.474076 0.072496074 -0.051758578 0.22221484 0.04703196 -12.474076 0 553100 -12.474076 -12.474076 -0.013757267 -0.019442373 0.020244274 -0.042073703 -12.474076 0 553200 -12.474077 -12.474077 0.0074531644 0.0050237151 0.0049662192 0.012369559 -12.474077 0 553300 -12.474077 -12.474077 -0.00050760963 -0.00055017964 -0.00048199455 -0.0004906547 -12.474077 0 553400 -12.474077 -12.474077 7.5383752e-06 4.4675207e-07 -1.8283855e-06 2.3996759e-05 -12.474077 0 553480 -12.474077 -12.474077 -6.6216514e-08 -7.0591771e-08 -1.4479754e-07 1.6739769e-08 -12.474077 0 Loop time of 1.49872 on 1 procs for 671 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 = -12.4737301551 -12.4740768112 -12.4740768112 Force two-norm initial, final = 0.0855681 6.52447e-10 Force max component initial, final = 0.0822533 4.74987e-10 Final line search alpha, max atom move = 1 4.74987e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 94.65 Neigh | 0.0097334 | 0.0097334 | 0.0097334 | 0.0 | 0.65 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 1.11 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.05298 | | | 3.53 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 553480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553480 -12.469757 -12.469757 7.5269679 -2.2908367 4.0242784 20.847462 -12.469757 0 553500 -12.469968 -12.469968 0.65913673 -1.9326595 1.8374243 2.0726454 -12.469968 0 553600 -12.469994 -12.469994 0.45366184 0.27001156 0.026009108 1.0649649 -12.469994 0 553700 -12.469997 -12.469997 0.0061266943 -0.076323658 0.030339042 0.064364699 -12.469997 0 553800 -12.469997 -12.469997 -0.00069901655 -0.005651542 0.00127454 0.0022799523 -12.469997 0 553900 -12.469997 -12.469997 -0.0068927377 -0.0061242831 -0.010719197 -0.0038347335 -12.469997 0 554000 -12.469997 -12.469997 6.4715217e-05 3.510257e-05 0.00012800641 3.1036674e-05 -12.469997 0 554059 -12.469997 -12.469997 -7.3689883e-06 1.6185846e-08 -4.5399922e-06 -1.7583158e-05 -12.469997 0 Loop time of 1.27203 on 1 procs for 579 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 = -12.469756554 -12.4699972594 -12.4699972594 Force two-norm initial, final = 0.0713475 6.52192e-08 Force max component initial, final = 0.0683897 5.76817e-08 Final line search alpha, max atom move = 1 5.76817e-08 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 93.56 Neigh | 0.021052 | 0.021052 | 0.021052 | 0.0 | 1.65 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 1.14 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.05 Other | | 0.04546 | | | 3.57 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 554059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554059 -12.466804 -12.466804 5.8017457 -1.5054841 2.4690851 16.441636 -12.466804 0 554100 -12.466939 -12.466939 -1.1924218 -1.8564853 -1.0225719 -0.69820817 -12.466939 0 554200 -12.466947 -12.466947 -0.26682246 -0.12378503 -0.17039547 -0.50628687 -12.466947 0 554300 -12.466947 -12.466947 0.019221987 0.033827286 0.0064137198 0.017424955 -12.466947 0 554400 -12.466947 -12.466947 0.0067772586 -0.0021086605 0.0034251291 0.019015307 -12.466947 0 554500 -12.466947 -12.466947 -0.0025173902 -0.001270628 -0.003086917 -0.0031946255 -12.466947 0 554600 -12.466947 -12.466947 0.0043765914 0.0046806036 0.0045638545 0.003885316 -12.466947 0 554700 -12.466947 -12.466947 -0.0018169373 -0.0026976595 -0.0017088242 -0.0010443282 -12.466947 0 554800 -12.466947 -12.466947 -7.7997844e-05 -9.503675e-05 -6.7841419e-05 -7.1115364e-05 -12.466947 0 554840 -12.466947 -12.466947 -0.00014878498 -0.00017114232 -0.00012869749 -0.00014651513 -12.466947 0 Loop time of 2.73858 on 1 procs for 781 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 = -12.4668037911 -12.4669470565 -12.4669470565 Force two-norm initial, final = 0.055708 1.25154e-06 Force max component initial, final = 0.0539518 5.61727e-07 Final line search alpha, max atom move = 1 5.61727e-07 Iterations, force evaluations = 781 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6198 | 2.6198 | 2.6198 | 0.0 | 95.66 Neigh | 0.006217 | 0.006217 | 0.006217 | 0.0 | 0.23 Comm | 0.020468 | 0.020468 | 0.020468 | 0.0 | 0.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.04 Other | | 0.0909 | | | 3.32 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 554840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554840 -12.464851 -12.464851 2.7054535 -1.8646247 0.73417447 9.2468107 -12.464851 0 554900 -12.464903 -12.464903 0.11708267 0.11352496 0.13506112 0.10266193 -12.464903 0 555000 -12.464904 -12.464904 -0.0087539259 -0.0073663351 0.026273411 -0.045168854 -12.464904 0 555100 -12.464904 -12.464904 0.0014821527 0.0032015936 0.0049763386 -0.003731474 -12.464904 0 555200 -12.464904 -12.464904 0.0015325334 0.0025068812 0.00094395614 0.0011467629 -12.464904 0 555300 -12.464904 -12.464904 -0.00092466069 0.00030198589 -0.0012483639 -0.0018276041 -12.464904 0 555400 -12.464904 -12.464904 -0.0019158452 -0.00095651721 -0.0018648166 -0.0029262019 -12.464904 0 555500 -12.464904 -12.464904 2.3620036e-05 -2.1586968e-05 0.00016943195 -7.6984868e-05 -12.464904 0 555523 -12.464904 -12.464904 -0.00080042983 -0.0011297535 -0.00034798951 -0.00092354648 -12.464904 0 Loop time of 1.89819 on 1 procs for 683 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 = -12.4648505292 -12.4649041499 -12.4649041499 Force two-norm initial, final = 0.0317043 4.92984e-06 Force max component initial, final = 0.0303494 3.70852e-06 Final line search alpha, max atom move = 1 3.70852e-06 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 94.39 Neigh | 0.0043371 | 0.0043371 | 0.0043371 | 0.0 | 0.23 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.08259 | | | 4.35 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 555523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555523 -12.46389 -12.46389 2.338748 -0.5698819 1.5667889 6.0193369 -12.46389 0 555600 -12.463908 -12.463908 -0.052122682 -0.10960462 0.07850923 -0.12527265 -12.463908 0 555700 -12.463908 -12.463908 0.0016260707 -0.0045237483 0.002195675 0.0072062854 -12.463908 0 555800 -12.463908 -12.463908 -0.00044574212 -0.00024791691 -0.00040504013 -0.00068426933 -12.463908 0 555878 -12.463908 -12.463908 1.4900362e-07 2.7200018e-06 -2.3404433e-06 6.7452437e-08 -12.463908 0 Loop time of 0.91201 on 1 procs for 355 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4638902087 -12.463908458 -12.463908458 Force two-norm initial, final = 0.0207819 2.98431e-07 Force max component initial, final = 0.0197586 7.20221e-08 Final line search alpha, max atom move = 0.5 3.60111e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86855 | 0.86855 | 0.86855 | 0.0 | 95.24 Neigh | 0.0028977 | 0.0028977 | 0.0028977 | 0.0 | 0.32 Comm | 0.0095572 | 0.0095572 | 0.0095572 | 0.0 | 1.05 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.03051 | | | 3.35 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 555878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555878 -12.463917 -12.463917 -0.014657641 0.035763038 -0.020797008 -0.058938953 -12.463917 0 555900 -12.463917 -12.463917 -0.00076204296 -0.0011111253 -0.00083677695 -0.00033822665 -12.463917 0 556000 -12.463917 -12.463917 6.5820633e-05 8.6227671e-05 1.5575287e-05 9.5658941e-05 -12.463917 0 556093 -12.463917 -12.463917 -1.8680682e-07 6.9760928e-08 -6.1268017e-08 -5.6891336e-07 -12.463917 0 Loop time of 0.435113 on 1 procs for 215 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4639174451 -12.4639174469 -12.4639174469 Force two-norm initial, final = 0.000238534 2.20074e-09 Force max component initial, final = 0.000193488 1.86766e-09 Final line search alpha, max atom move = 1 1.86766e-09 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41186 | 0.41186 | 0.41186 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054569 | 0.0054569 | 0.0054569 | 0.0 | 1.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.06 Other | | 0.01748 | | | 4.02 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556093 -12.464904 -12.464904 -1.6349369 0.70774829 -0.62526925 -4.9872897 -12.464904 0 556100 -12.464914 -12.464914 -0.13999074 -0.018744294 -0.69430293 0.293075 -12.464914 0 556200 -12.464919 -12.464919 -0.074163906 0.034392805 0.083404568 -0.34028909 -12.464919 0 556300 -12.464919 -12.464919 0.0036049965 -0.035071569 0.052991106 -0.0071045477 -12.464919 0 556400 -12.464919 -12.464919 0.010808331 0.083370969 -0.042085507 -0.0088604672 -12.464919 0 556500 -12.464919 -12.464919 -0.0053657386 -0.0096839135 -0.0071453329 0.00073203053 -12.464919 0 556600 -12.464919 -12.464919 0.00017648288 -0.00049261794 -0.00058958414 0.0016116507 -12.464919 0 556700 -12.464919 -12.464919 0.00023837902 0.00011903441 0.00018928786 0.00040681478 -12.464919 0 556711 -12.464919 -12.464919 0.00026063137 0.00020606363 0.00022881714 0.00034701334 -12.464919 0 Loop time of 1.52131 on 1 procs for 618 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 = -12.4649043099 -12.4649192371 -12.4649192371 Force two-norm initial, final = 0.0169653 1.82263e-06 Force max component initial, final = 0.0163726 1.1392e-06 Final line search alpha, max atom move = 1 1.1392e-06 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 94.29 Neigh | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.07 Comm | 0.016513 | 0.016513 | 0.016513 | 0.0 | 1.09 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.06837 | | | 4.49 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 556711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556711 -12.466857 -12.466857 -3.2037062 1.3502457 -1.2176754 -9.7436888 -12.466857 0 556800 -12.466912 -12.466912 -0.11762963 0.067810295 -0.27245614 -0.14824303 -12.466912 0 556900 -12.466915 -12.466915 -0.015110726 -0.013482384 -0.014710835 -0.017138958 -12.466915 0 557000 -12.466915 -12.466915 -0.00073913033 0.00072937649 0.0012809451 -0.0042277126 -12.466915 0 557100 -12.466915 -12.466915 0.0031032825 0.00278239 0.0096525163 -0.0031250588 -12.466915 0 557200 -12.466915 -12.466915 7.1618347e-05 0.00046202069 -3.5907158e-05 -0.00021125849 -12.466915 0 557300 -12.466915 -12.466915 -5.5259597e-07 -4.7993626e-07 6.576551e-07 -1.8355068e-06 -12.466915 0 557400 -12.466915 -12.466915 -9.4055014e-08 -6.5761997e-08 -7.8729438e-08 -1.3767361e-07 -12.466915 0 557500 -12.466915 -12.466915 4.1128862e-08 1.0587455e-07 -5.5011584e-09 2.3013196e-08 -12.466915 0 557552 -12.466915 -12.466915 8.0956027e-09 1.3469897e-08 6.0427059e-09 4.7742057e-09 -12.466915 0 Loop time of 2.15323 on 1 procs for 841 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4668565526 -12.4669148923 -12.4669148923 Force two-norm initial, final = 0.0331302 5.11502e-11 Force max component initial, final = 0.0319849 4.42092e-11 Final line search alpha, max atom move = 1 4.42092e-11 Iterations, force evaluations = 841 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0397 | 2.0397 | 2.0397 | 0.0 | 94.73 Neigh | 0.0043468 | 0.0043468 | 0.0043468 | 0.0 | 0.20 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 1.05 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.04 Other | | 0.08556 | | | 3.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 557552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557552 -12.469775 -12.469775 -4.37074 1.9585483 -0.92460792 -14.14616 -12.469775 0 557600 -12.469889 -12.469889 -0.27601095 0.27269419 -0.98594122 -0.11478582 -12.469889 0 557700 -12.469897 -12.469897 0.018638463 0.70388304 0.23059771 -0.87856536 -12.469897 0 557800 -12.4699 -12.4699 0.11174997 0.1446318 0.12356523 0.067052871 -12.4699 0 557900 -12.4699 -12.4699 2.4591767e-05 0.014319239 -0.036864039 0.022618575 -12.4699 0 558000 -12.4699 -12.4699 -0.0102244 -0.0041193675 0.0030202956 -0.029574128 -12.4699 0 558100 -12.4699 -12.4699 -0.0020643822 -0.010077354 -0.0062851583 0.010169366 -12.4699 0 558200 -12.4699 -12.4699 0.015298004 0.017654978 0.028467525 -0.00022849191 -12.4699 0 558300 -12.4699 -12.4699 0.00010335132 0.0028745042 -0.00238354 -0.0001809103 -12.4699 0 558400 -12.4699 -12.4699 -8.0552357e-06 0.00063789409 -0.00070857059 4.6510796e-05 -12.4699 0 558423 -12.4699 -12.4699 0.0010034431 0.00032626287 0.0016939168 0.00099014966 -12.4699 0 Loop time of 1.85579 on 1 procs for 871 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 = -12.4697746058 -12.4699002384 -12.4699002384 Force two-norm initial, final = 0.0478435 6.6015e-06 Force max component initial, final = 0.0464297 5.55867e-06 Final line search alpha, max atom move = 1 5.55867e-06 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7576 | 1.7576 | 1.7576 | 0.0 | 94.71 Neigh | 0.0070443 | 0.0070443 | 0.0070443 | 0.0 | 0.38 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 1.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.05 Other | | 0.06776 | | | 3.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 558423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558423 -12.473655 -12.473655 -5.44645 3.2749414 -2.1000168 -17.514275 -12.473655 0 558500 -12.473855 -12.473855 0.23005847 1.1296176 0.41158435 -0.85102656 -12.473855 0 558600 -12.473862 -12.473862 -0.30709684 -0.37123885 0.17866586 -0.72871753 -12.473862 0 558700 -12.473864 -12.473864 -0.059370215 -0.057993851 0.0061525089 -0.1262693 -12.473864 0 558800 -12.473864 -12.473864 -0.00063361731 -0.019396205 0.048106772 -0.030611419 -12.473864 0 558900 -12.473864 -12.473864 -0.0022539163 -0.0015630449 -0.0030863063 -0.0021123976 -12.473864 0 559000 -12.473864 -12.473864 -1.9071223e-05 2.4404067e-05 0.00010186908 -0.00018348682 -12.473864 0 559100 -12.473864 -12.473864 1.4164658e-05 1.8215112e-05 4.5039861e-05 -2.0760998e-05 -12.473864 0 559129 -12.473864 -12.473864 7.4716999e-10 1.6791142e-07 -2.1418856e-07 4.8518643e-08 -12.473864 0 Loop time of 1.34766 on 1 procs for 706 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 = -12.4736549066 -12.4738644907 -12.4738644907 Force two-norm initial, final = 0.0600419 3.32036e-09 Force max component initial, final = 0.0574728 7.0271e-10 Final line search alpha, max atom move = 0.5 3.51355e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 93.95 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 0.76 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 1.33 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.05251 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 559129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559129 -12.478512 -12.478512 -6.7434927 3.5820566 -1.872821 -21.939714 -12.478512 0 559200 -12.478824 -12.478824 -0.25108443 -0.16187488 -0.27037573 -0.32100267 -12.478824 0 559300 -12.478827 -12.478827 0.013140625 -0.068004466 -0.036329776 0.14375612 -12.478827 0 559400 -12.478827 -12.478827 0.075718532 0.14035115 0.074506523 0.012297925 -12.478827 0 559500 -12.478827 -12.478827 -0.018852671 -0.024467536 -0.012483149 -0.019607329 -12.478827 0 559600 -12.478827 -12.478827 -0.00016731121 -0.0004784798 0.0051104348 -0.0051338886 -12.478827 0 559700 -12.478827 -12.478827 -2.1054507e-05 -5.7298483e-06 -2.5263326e-05 -3.2170346e-05 -12.478827 0 559800 -12.478827 -12.478827 -5.3972548e-06 -5.8261245e-06 -4.7176449e-06 -5.6479948e-06 -12.478827 0 559835 -12.478827 -12.478827 -2.00341e-09 -3.9070397e-09 2.3331813e-09 -4.4363717e-09 -12.478827 0 Loop time of 1.61411 on 1 procs for 706 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4785123223 -12.4788274822 -12.4788274822 Force two-norm initial, final = 0.0745624 3.7233e-09 Force max component initial, final = 0.0719762 9.68181e-10 Final line search alpha, max atom move = 0.5 4.84091e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 93.85 Neigh | 0.0098145 | 0.0098145 | 0.0098145 | 0.0 | 0.61 Comm | 0.018483 | 0.018483 | 0.018483 | 0.0 | 1.15 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.06995 | | | 4.33 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 559835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559835 -12.484132 -12.484132 -8.7324579 2.3397527 -2.7085326 -25.828594 -12.484132 0 559900 -12.484557 -12.484557 -0.047343577 -0.078404972 0.0022978369 -0.065923596 -12.484557 0 560000 -12.484567 -12.484567 -0.0065439718 0.0029725567 0.01191492 -0.034519392 -12.484567 0 560100 -12.484567 -12.484567 -0.0020953387 -0.046709622 0.038414484 0.0020091221 -12.484567 0 560200 -12.484567 -12.484567 -0.0046442091 0.048301649 -0.027296167 -0.034938109 -12.484567 0 560300 -12.484567 -12.484567 -0.010638392 -0.0038733768 -0.011713068 -0.016328731 -12.484567 0 560400 -12.484567 -12.484567 -0.0001228513 0.0002731011 -0.00027755881 -0.00036409619 -12.484567 0 560500 -12.484567 -12.484567 0.00011139749 0.00030638607 -1.790675e-05 4.5713132e-05 -12.484567 0 560526 -12.484567 -12.484567 1.9666971e-05 3.6123077e-05 1.9007668e-06 2.0977069e-05 -12.484567 0 Loop time of 2.09584 on 1 procs for 691 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 = -12.4841320189 -12.484566774 -12.484566774 Force two-norm initial, final = 0.0870887 1.53518e-07 Force max component initial, final = 0.0847085 1.18415e-07 Final line search alpha, max atom move = 1 1.18415e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9509 | 1.9509 | 1.9509 | 0.0 | 93.09 Neigh | 0.013996 | 0.013996 | 0.013996 | 0.0 | 0.67 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 1.71 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.04 Other | | 0.094 | | | 4.49 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 560526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560526 -12.49034 -12.49034 -8.6421636 3.730366 -3.1717601 -26.485097 -12.49034 0 560600 -12.490785 -12.490785 1.3292771 3.395725 2.3734684 -1.7813621 -12.490785 0 560700 -12.490811 -12.490811 0.27311262 0.51940521 0.3746269 -0.07469426 -12.490811 0 560800 -12.490812 -12.490812 0.075222832 0.17320331 0.02120643 0.031258757 -12.490812 0 560900 -12.490814 -12.490814 0.0077140305 0.026890186 -0.045343026 0.041594931 -12.490814 0 561000 -12.490814 -12.490814 0.0062627227 -0.016763334 0.073452626 -0.037901124 -12.490814 0 561100 -12.490815 -12.490815 0.0098074134 0.02102564 -0.011907158 0.020303758 -12.490815 0 561200 -12.490815 -12.490815 -0.022253942 -0.022028078 -0.01606157 -0.02867218 -12.490815 0 561300 -12.490815 -12.490815 0.0082052839 -0.0026911943 0.013749665 0.013557381 -12.490815 0 561400 -12.490815 -12.490815 0.00054235045 -7.5565839e-05 0.00057909996 0.0011235172 -12.490815 0 561417 -12.490815 -12.490815 -0.0001924874 -0.0001480946 -0.00039359975 -3.5767862e-05 -12.490815 0 Loop time of 2.33135 on 1 procs for 891 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 = -12.4903397894 -12.4908146143 -12.4908146143 Force two-norm initial, final = 0.0900173 1.41812e-06 Force max component initial, final = 0.0868273 1.28997e-06 Final line search alpha, max atom move = 1 1.28997e-06 Iterations, force evaluations = 891 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.174 | 2.174 | 2.174 | 0.0 | 93.25 Neigh | 0.032501 | 0.032501 | 0.032501 | 0.0 | 1.39 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 1.11 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.05 Other | | 0.09769 | | | 4.19 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 561417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561417 -12.496495 -12.496495 -8.7322332 3.0447554 -3.46273 -25.778725 -12.496495 0 561500 -12.496943 -12.496943 -0.21816788 0.75468618 -0.14251417 -1.2666756 -12.496943 0 561600 -12.496949 -12.496949 -0.15118652 -0.4138901 -0.060326813 0.020657349 -12.496949 0 561700 -12.49695 -12.49695 0.075615624 -0.041182892 0.058584482 0.20944528 -12.49695 0 561800 -12.49695 -12.49695 0.13487847 0.012400794 0.21415859 0.17807602 -12.49695 0 561900 -12.49695 -12.49695 0.0015471689 0.020140346 -0.01259816 -0.0029006793 -12.49695 0 562000 -12.49695 -12.49695 0.0015876717 -0.0036809104 0.011102609 -0.0026586833 -12.49695 0 562100 -12.49695 -12.49695 -0.0018827322 -0.0049030634 -0.0019961298 0.0012509967 -12.49695 0 562200 -12.49695 -12.49695 0.00032881144 0.001632978 0.0014255741 -0.0020721178 -12.49695 0 562300 -12.49695 -12.49695 -0.0001283537 -0.00014276206 -0.00014724322 -9.5055822e-05 -12.49695 0 562379 -12.49695 -12.49695 0.00026568592 0.00013919714 0.00015699383 0.0005008668 -12.49695 0 Loop time of 2.57187 on 1 procs for 962 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 = -12.4964947642 -12.4969499571 -12.4969499571 Force two-norm initial, final = 0.0875334 1.84295e-06 Force max component initial, final = 0.0844807 1.6415e-06 Final line search alpha, max atom move = 1 1.6415e-06 Iterations, force evaluations = 962 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4391 | 2.4391 | 2.4391 | 0.0 | 94.84 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 0.43 Comm | 0.027331 | 0.027331 | 0.027331 | 0.0 | 1.06 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.05 Other | | 0.09284 | | | 3.61 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 562379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562379 -12.501779 -12.501779 -6.9890318 3.9755493 -3.4470637 -21.495581 -12.501779 0 562400 -12.502059 -12.502059 0.64151568 -0.032930437 2.9679586 -1.0104811 -12.502059 0 562500 -12.502095 -12.502095 0.12285766 -0.16824069 0.50763838 0.0291753 -12.502095 0 562600 -12.502096 -12.502096 -0.059351127 0.045190866 0.068697538 -0.29194179 -12.502096 0 562700 -12.502097 -12.502097 0.14115444 0.24626913 0.026010572 0.15118361 -12.502097 0 562800 -12.502097 -12.502097 0.0055826534 0.0015483705 -0.0035912848 0.018790874 -12.502097 0 562900 -12.502097 -12.502097 0.00072408597 0.0019232392 0.0019568091 -0.0017077904 -12.502097 0 563000 -12.502097 -12.502097 0.0001197639 3.0999131e-05 -3.1879454e-05 0.00036017202 -12.502097 0 563100 -12.502097 -12.502097 -4.4810099e-06 -6.4127989e-06 -6.7215913e-06 -3.0863949e-07 -12.502097 0 563200 -12.502097 -12.502097 -3.7859012e-07 -2.1180949e-07 -1.8732825e-07 -7.3663263e-07 -12.502097 0 563299 -12.502097 -12.502097 -6.5485349e-08 -1.9549802e-07 -8.0023557e-08 7.9065531e-08 -12.502097 0 Loop time of 2.52271 on 1 procs for 920 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5017793631 -12.5020973695 -12.5020973695 Force two-norm initial, final = 0.0739389 9.63431e-10 Force max component initial, final = 0.0704192 6.40175e-10 Final line search alpha, max atom move = 0.5 3.20087e-10 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.354 | 2.354 | 2.354 | 0.0 | 93.31 Neigh | 0.026782 | 0.026782 | 0.026782 | 0.0 | 1.06 Comm | 0.038771 | 0.038771 | 0.038771 | 0.0 | 1.54 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.05 Other | | 0.1017 | | | 4.03 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 563299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563299 -12.505018 -12.505018 -4.3868127 3.8075488 -3.8658174 -13.102169 -12.505018 0 563300 -12.505023 -12.505023 2.2012522 4.4844436 1.6258915 0.49342136 -12.505023 0 563400 -12.50514 -12.50514 0.080428676 0.25236592 -0.012462781 0.0013828877 -12.50514 0 563500 -12.50514 -12.50514 0.076692811 0.019239939 0.19287238 0.017966113 -12.50514 0 563600 -12.50514 -12.50514 0.018846336 0.04217307 0.0026233184 0.011742619 -12.50514 0 563700 -12.50514 -12.50514 5.6195064e-05 0.0053662464 0.0048525606 -0.010050222 -12.50514 0 563800 -12.50514 -12.50514 -0.0033842267 -0.0039892084 -0.0029254252 -0.0032380464 -12.50514 0 563900 -12.50514 -12.50514 0.00013979168 -0.00011134614 -0.0014369885 0.0019677097 -12.50514 0 564000 -12.50514 -12.50514 0.0023589285 0.0022707498 0.0032783402 0.0015276955 -12.50514 0 564100 -12.50514 -12.50514 -0.00010038886 -6.9737687e-05 -5.7489249e-05 -0.00017393966 -12.50514 0 564200 -12.50514 -12.50514 1.7206309e-05 -1.932401e-05 -3.1636836e-05 0.00010257977 -12.50514 0 564300 -12.50514 -12.50514 2.9275373e-07 4.184198e-07 4.5004908e-07 9.7922859e-09 -12.50514 0 564375 -12.50514 -12.50514 2.8351167e-08 4.2719433e-08 1.4133093e-08 2.8200975e-08 -12.50514 0 Loop time of 3.03125 on 1 procs for 1076 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 = -12.5050178289 -12.5051402458 -12.5051402458 Force two-norm initial, final = 0.0472989 1.97345e-10 Force max component initial, final = 0.042911 1.39867e-10 Final line search alpha, max atom move = 1 1.39867e-10 Iterations, force evaluations = 1076 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8836 | 2.8836 | 2.8836 | 0.0 | 95.13 Neigh | 0.0061083 | 0.0061083 | 0.0061083 | 0.0 | 0.20 Comm | 0.029547 | 0.029547 | 0.029547 | 0.0 | 0.97 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.05 Other | | 0.1104 | | | 3.64 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 564375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564375 -12.505226 -12.505226 0.66360771 4.4058202 -2.8981247 0.48312765 -12.505226 0 564400 -12.505227 -12.505227 -0.029884536 -0.061141759 0.0039275431 -0.032439391 -12.505227 0 564500 -12.505227 -12.505227 -0.00040621354 -0.0011345497 -0.00043095251 0.00034686156 -12.505227 0 564600 -12.505227 -12.505227 -9.8369497e-06 2.927987e-05 -6.2221473e-05 3.4307537e-06 -12.505227 0 564700 -12.505227 -12.505227 -6.5636996e-07 3.1335627e-06 -6.5614027e-07 -4.4465324e-06 -12.505227 0 564735 -12.505227 -12.505227 -1.0037866e-09 4.9523862e-09 -4.7651158e-08 3.9687412e-08 -12.505227 0 Loop time of 0.982811 on 1 procs for 360 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5052260659 -12.505227212 -12.505227212 Force two-norm initial, final = 0.0173417 1.47275e-09 Force max component initial, final = 0.0144269 3.00322e-10 Final line search alpha, max atom move = 0.5 1.50161e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94472 | 0.94472 | 0.94472 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087872 | 0.0087872 | 0.0087872 | 0.0 | 0.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.02878 | | | 2.93 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 564735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564735 -12.501911 -12.501911 4.10478 1.4282203 -2.6191299 13.50525 -12.501911 0 564800 -12.502035 -12.502035 0.019680029 0.054212217 -0.040238598 0.045066468 -12.502035 0 564900 -12.502037 -12.502037 -0.12096541 -0.11863826 -0.14480247 -0.099455504 -12.502037 0 565000 -12.502037 -12.502037 0.0081438271 0.020614804 0.014373454 -0.010556777 -12.502037 0 565100 -12.502037 -12.502037 0.00034693096 0.0043677958 0.0088462219 -0.012173225 -12.502037 0 565200 -12.502037 -12.502037 0.002032083 0.0020841036 0.002969619 0.0010425264 -12.502037 0 565300 -12.502037 -12.502037 0.0018496039 0.0019354239 0.0020414449 0.001571943 -12.502037 0 565400 -12.502037 -12.502037 6.6151954e-05 5.5605485e-05 4.7994359e-05 9.4856017e-05 -12.502037 0 565441 -12.502037 -12.502037 -1.8840336e-08 6.2076014e-06 -6.1417838e-06 -1.2233858e-07 -12.502037 0 Loop time of 1.74442 on 1 procs for 706 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5019110627 -12.5020370648 -12.5020370648 Force two-norm initial, final = 0.0463267 8.11439e-08 Force max component initial, final = 0.044224 2.03311e-08 Final line search alpha, max atom move = 0.5 1.01655e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6352 | 1.6352 | 1.6352 | 0.0 | 93.74 Neigh | 0.022823 | 0.022823 | 0.022823 | 0.0 | 1.31 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 0.95 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.06892 | | | 3.95 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 565441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565441 -12.495679 -12.495679 9.0348734 1.0647067 -1.1611434 27.201057 -12.495679 0 565500 -12.496111 -12.496111 -0.82798022 0.64038652 -0.83545702 -2.2888702 -12.496111 0 565600 -12.496124 -12.496124 -0.085816457 0.072293802 -0.26413158 -0.065611595 -12.496124 0 565700 -12.496124 -12.496124 -0.019226676 0.042307076 -0.065060554 -0.034926549 -12.496124 0 565800 -12.496124 -12.496124 0.00018155353 -0.00098877633 0.0013549458 0.00017849108 -12.496124 0 565900 -12.496124 -12.496124 -0.0033348494 -0.0032129206 -0.0030656687 -0.003725959 -12.496124 0 566000 -12.496124 -12.496124 -0.00030929007 -0.00029372877 -0.00031640979 -0.00031773164 -12.496124 0 566100 -12.496124 -12.496124 -8.0835354e-06 -8.7187486e-06 -7.9538762e-06 -7.5779815e-06 -12.496124 0 566131 -12.496124 -12.496124 5.8420889e-06 2.1249686e-07 -2.5127433e-06 1.9826513e-05 -12.496124 0 Loop time of 1.56658 on 1 procs for 690 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4956785937 -12.4961242322 -12.4961242322 Force two-norm initial, final = 0.0912405 6.55069e-08 Force max component initial, final = 0.0890864 6.49286e-08 Final line search alpha, max atom move = 1 6.49286e-08 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 93.63 Neigh | 0.010922 | 0.010922 | 0.010922 | 0.0 | 0.70 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 1.12 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.07057 | | | 4.50 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 566131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566131 -12.487833 -12.487833 13.05386 0.74232805 0.91484972 37.504403 -12.487833 0 566200 -12.488602 -12.488602 1.4458093 2.5384034 1.2578643 0.54116032 -12.488602 0 566300 -12.488617 -12.488617 -0.04705961 -0.23978632 0.12983998 -0.031232493 -12.488617 0 566400 -12.488619 -12.488619 0.1390025 -0.02930181 0.25607476 0.19023455 -12.488619 0 566500 -12.48862 -12.48862 0.020444278 -0.013214364 0.06126714 0.013280058 -12.48862 0 566600 -12.488621 -12.488621 -0.0060770664 -0.0016654332 -0.012379657 -0.0041861096 -12.488621 0 566700 -12.488621 -12.488621 0.00067291839 2.1830957e-05 0.0024697721 -0.00047284787 -12.488621 0 566800 -12.488621 -12.488621 -0.0025223421 -0.0043322422 -0.00052015079 -0.0027146333 -12.488621 0 566900 -12.488621 -12.488621 -0.00010828234 -0.00033356138 0.001383995 -0.0013752807 -12.488621 0 567000 -12.488621 -12.488621 -1.1208596e-05 -2.6477137e-05 -1.2282267e-06 -5.9204233e-06 -12.488621 0 567100 -12.488621 -12.488621 -1.7248271e-07 -1.1622887e-06 -8.1651009e-07 1.4613506e-06 -12.488621 0 567144 -12.488621 -12.488621 -5.017108e-08 -7.6411055e-07 -1.9403975e-07 8.0763706e-07 -12.488621 0 Loop time of 2.44516 on 1 procs for 1013 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 = -12.4878325593 -12.4886207223 -12.4886207223 Force two-norm initial, final = 0.125508 4.48782e-09 Force max component initial, final = 0.122868 2.64575e-09 Final line search alpha, max atom move = 1 2.64575e-09 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3042 | 2.3042 | 2.3042 | 0.0 | 94.24 Neigh | 0.031962 | 0.031962 | 0.031962 | 0.0 | 1.31 Comm | 0.026239 | 0.026239 | 0.026239 | 0.0 | 1.07 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.05 Other | | 0.08138 | | | 3.33 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 567144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567144 -12.479664 -12.479664 13.849558 -1.180943 1.4367096 41.292909 -12.479664 0 567200 -12.480557 -12.480557 0.77749961 0.49739603 -0.1874106 2.0225134 -12.480557 0 567300 -12.480582 -12.480582 -0.054639145 0.03064271 -0.063041511 -0.13151863 -12.480582 0 567400 -12.480582 -12.480582 0.039793271 0.047069565 0.015089626 0.057220621 -12.480582 0 567500 -12.480582 -12.480582 -0.015340047 0.10759032 0.00059908434 -0.15420954 -12.480582 0 567600 -12.480582 -12.480582 -0.0045888195 -0.0069918841 0.0028172706 -0.0095918452 -12.480582 0 567700 -12.480582 -12.480582 0.0047304718 0.0090048609 -0.00041496302 0.0056015175 -12.480582 0 567800 -12.480582 -12.480582 -0.00052875593 -0.00081013231 -0.00022933309 -0.00054680238 -12.480582 0 567900 -12.480582 -12.480582 -0.00020124869 0.00018276524 4.9994958e-05 -0.00083650625 -12.480582 0 568000 -12.480582 -12.480582 -2.870228e-05 -5.243848e-05 -4.992357e-05 1.6255211e-05 -12.480582 0 568100 -12.480582 -12.480582 4.8313355e-07 3.3135949e-07 2.3883441e-07 8.7920676e-07 -12.480582 0 568200 -12.480582 -12.480582 1.4869785e-09 1.9092143e-09 9.1622791e-10 1.6354933e-09 -12.480582 0 568201 -12.480582 -12.480582 1.4869785e-09 1.9092143e-09 9.1622791e-10 1.6354933e-09 -12.480582 0 Loop time of 3.09049 on 1 procs for 1057 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.479663982 -12.4805820087 -12.4805820087 Force two-norm initial, final = 0.138245 1.64321e-10 Force max component initial, final = 0.135342 3.40172e-11 Final line search alpha, max atom move = 0.5 1.70086e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9208 | 2.9208 | 2.9208 | 0.0 | 94.51 Neigh | 0.009536 | 0.009536 | 0.009536 | 0.0 | 0.31 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.88 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.04 Other | | 0.1314 | | | 4.25 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 568201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568201 -12.471871 -12.471871 13.965 -1.1126155 1.6983951 41.309219 -12.471871 0 568300 -12.472771 -12.472771 -0.49598929 0.4613705 -2.193736 0.24439763 -12.472771 0 568400 -12.472776 -12.472776 0.099845242 0.13405064 0.075129546 0.090355541 -12.472776 0 568500 -12.472776 -12.472776 0.017922741 0.032294839 -0.046001451 0.067474835 -12.472776 0 568600 -12.472777 -12.472777 -0.0068430795 -0.0059146527 -0.0092313755 -0.0053832104 -12.472777 0 568700 -12.472777 -12.472777 7.1486431e-05 -3.1545521e-05 0.002128783 -0.0018827782 -12.472777 0 568800 -12.472777 -12.472777 0.0058678107 0.0056467975 0.00055964796 0.011396987 -12.472777 0 568900 -12.472777 -12.472777 -0.001004797 -0.0016466954 -0.0008487129 -0.00051898287 -12.472777 0 569000 -12.472777 -12.472777 0.00019562888 -9.4705314e-05 0.0011430144 -0.00046142247 -12.472777 0 569058 -12.472777 -12.472777 -0.00012001035 -0.00011122382 -0.00039961529 0.00015080807 -12.472777 0 Loop time of 2.35877 on 1 procs for 857 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 = -12.4718707467 -12.4727765103 -12.4727765103 Force two-norm initial, final = 0.138314 1.46004e-06 Force max component initial, final = 0.135461 1.311e-06 Final line search alpha, max atom move = 1 1.311e-06 Iterations, force evaluations = 857 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1952 | 2.1952 | 2.1952 | 0.0 | 93.07 Neigh | 0.050584 | 0.050584 | 0.050584 | 0.0 | 2.14 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 1.03 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.05 Other | | 0.08738 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 569058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569058 -12.469789 -12.469789 4.7597383 1.1346544 -1.3159828 14.460543 -12.469789 0 569100 -12.469901 -12.469901 0.080460784 0.019026281 0.12437232 0.09798375 -12.469901 0 569200 -12.469905 -12.469905 -0.08662341 -0.0022681905 -0.23458772 -0.023014316 -12.469905 0 569300 -12.469906 -12.469906 0.13371218 0.19130849 0.09447359 0.11535446 -12.469906 0 569400 -12.469906 -12.469906 0.072096488 0.098792373 0.14310023 -0.025603141 -12.469906 0 569500 -12.469907 -12.469907 0.0019806825 0.0019481879 0.0038451581 0.00014870149 -12.469907 0 569600 -12.469907 -12.469907 -0.00026257606 -0.00027527908 -0.00042452286 -8.7926234e-05 -12.469907 0 569700 -12.469907 -12.469907 5.4040053e-06 3.8709807e-06 6.545763e-06 5.7952722e-06 -12.469907 0 569721 -12.469907 -12.469907 3.0501517e-07 -3.5981353e-06 -3.4353166e-06 7.9484975e-06 -12.469907 0 Loop time of 2.39486 on 1 procs for 663 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 = -12.4697887042 -12.4699072564 -12.4699072564 Force two-norm initial, final = 0.0486955 3.10386e-08 Force max component initial, final = 0.047443 2.60776e-08 Final line search alpha, max atom move = 1 2.60776e-08 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2538 | 2.2538 | 2.2538 | 0.0 | 94.11 Neigh | 0.0072727 | 0.0072727 | 0.0072727 | 0.0 | 0.30 Comm | 0.030456 | 0.030456 | 0.030456 | 0.0 | 1.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.03 Other | | 0.1023 | | | 4.27 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 569721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569721 -12.461974 -12.461974 12.326152 -2.8838763 1.0318855 38.830446 -12.461974 0 569800 -12.462757 -12.462757 0.026611652 -0.31189466 0.29009058 0.10163904 -12.462757 0 569900 -12.46277 -12.46277 0.15149744 -0.054187434 0.42342217 0.085257587 -12.46277 0 570000 -12.462772 -12.462772 0.38777444 0.5667601 0.18794074 0.40862247 -12.462772 0 570100 -12.462778 -12.462778 0.6704525 0.69053309 1.014714 0.30611045 -12.462778 0 570200 -12.462779 -12.462779 0.024156147 0.05894885 0.024006795 -0.010487205 -12.462779 0 570300 -12.462779 -12.462779 0.0091496459 0.0088349228 -9.3935234e-06 0.018623408 -12.462779 0 570400 -12.462779 -12.462779 0.0097484236 0.018569428 0.013424258 -0.002748415 -12.462779 0 570492 -12.462779 -12.462779 0.00038086607 0.00044188805 0.00072351666 -2.2806492e-05 -12.462779 0 Loop time of 2.62343 on 1 procs for 771 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4619743862 -12.4627789708 -12.4627789708 Force two-norm initial, final = 0.130249 2.99429e-06 Force max component initial, final = 0.127421 2.37522e-06 Final line search alpha, max atom move = 1 2.37522e-06 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4824 | 2.4824 | 2.4824 | 0.0 | 94.62 Neigh | 0.013891 | 0.013891 | 0.013891 | 0.0 | 0.53 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 0.80 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.04 Other | | 0.1052 | | | 4.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 570492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570492 -12.456046 -12.456046 10.948418 -2.390826 1.1298905 34.106189 -12.456046 0 570500 -12.456459 -12.456459 -1.3870019 -0.76413074 -0.78390732 -2.6129676 -12.456459 0 570600 -12.456647 -12.456647 0.63849972 1.260877 -0.02856276 0.68318491 -12.456647 0 570700 -12.456655 -12.456655 0.20577077 0.500364 0.21841927 -0.10147096 -12.456655 0 570800 -12.456655 -12.456655 -0.0014111637 0.0095324225 -0.0068357558 -0.0069301577 -12.456655 0 570900 -12.456655 -12.456655 0.00021094065 -0.00018479478 0.00011354784 0.00070406889 -12.456655 0 570903 -12.456655 -12.456655 0.0001387806 0.00023421565 -0.00016905537 0.00035118151 -12.456655 0 Loop time of 1.80211 on 1 procs for 411 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 = -12.4560462093 -12.4566552021 -12.4566552021 Force two-norm initial, final = 0.114396 1.5647e-06 Force max component initial, final = 0.111973 1.15294e-06 Final line search alpha, max atom move = 1 1.15294e-06 Iterations, force evaluations = 411 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 93.25 Neigh | 0.025721 | 0.025721 | 0.025721 | 0.0 | 1.43 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 0.66 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.03 Other | | 0.08335 | | | 4.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 570903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570903 -12.451081 -12.451081 9.1708884 -2.295556 0.98235747 28.825864 -12.451081 0 571000 -12.451516 -12.451516 -0.063454359 0.0086482911 0.10732465 -0.30633602 -12.451516 0 571100 -12.451518 -12.451518 -0.018699311 0.10662905 0.012738865 -0.17546585 -12.451518 0 571200 -12.451519 -12.451519 -0.019111212 0.099268475 -0.047218975 -0.10938314 -12.451519 0 571300 -12.451519 -12.451519 -0.046747381 -0.043896386 -0.050968069 -0.045377688 -12.451519 0 571400 -12.451519 -12.451519 -0.0043566334 0.00081076349 0.0024546297 -0.016335293 -12.451519 0 571500 -12.451519 -12.451519 0.00013577755 0.00050829644 0.00023404419 -0.00033500797 -12.451519 0 571600 -12.451519 -12.451519 1.4084682e-05 1.3656708e-05 2.0063422e-05 8.5339153e-06 -12.451519 0 571619 -12.451519 -12.451519 -2.0455063e-08 -1.4434207e-08 -4.5400338e-08 -1.5306424e-09 -12.451519 0 Loop time of 2.52623 on 1 procs for 716 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4510810695 -12.4515190957 -12.4515190957 Force two-norm initial, final = 0.0967566 1.93503e-09 Force max component initial, final = 0.0946782 4.4004e-10 Final line search alpha, max atom move = 0.5 2.2002e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3623 | 2.3623 | 2.3623 | 0.0 | 93.51 Neigh | 0.037662 | 0.037662 | 0.037662 | 0.0 | 1.49 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 0.72 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.03 Other | | 0.1071 | | | 4.24 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 571619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571619 -12.447097 -12.447097 6.6921458 -2.5957463 0.34217923 22.330005 -12.447097 0 571700 -12.447371 -12.447371 0.089393202 0.27782584 0.037589091 -0.047235323 -12.447371 0 571800 -12.447373 -12.447373 0.23161424 0.4751617 0.42922325 -0.20954224 -12.447373 0 571900 -12.447374 -12.447374 -0.021410757 -0.019756565 -0.024824326 -0.01965138 -12.447374 0 572000 -12.447374 -12.447374 -0.0046533949 0.0013714032 0.0013822859 -0.016713874 -12.447374 0 572059 -12.447374 -12.447374 0.0018367011 0.002947015 0.00085007268 0.0017130156 -12.447374 0 Loop time of 0.857114 on 1 procs for 440 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 = -12.4470967492 -12.4473736979 -12.4473736979 Force two-norm initial, final = 0.0752684 1.17226e-05 Force max component initial, final = 0.0733699 9.68617e-06 Final line search alpha, max atom move = 1 9.68617e-06 Iterations, force evaluations = 440 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80574 | 0.80574 | 0.80574 | 0.0 | 94.01 Neigh | 0.0071037 | 0.0071037 | 0.0071037 | 0.0 | 0.83 Comm | 0.010755 | 0.010755 | 0.010755 | 0.0 | 1.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.05 Other | | 0.03302 | | | 3.85 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 572059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572059 -12.444051 -12.444051 5.6205649 -1.6544543 0.59719725 17.918952 -12.444051 0 572100 -12.444214 -12.444214 0.50204925 0.91787427 0.80938257 -0.22110909 -12.444214 0 572200 -12.444221 -12.444221 -0.82013328 -0.53145861 -1.1301446 -0.79879661 -12.444221 0 572300 -12.444223 -12.444223 0.006160451 -0.15667087 0.042420481 0.13273174 -12.444223 0 572400 -12.444224 -12.444224 0.093794156 0.066165208 0.084980761 0.1302365 -12.444224 0 572500 -12.444224 -12.444224 -0.036039197 -0.025984129 -0.046720253 -0.035413209 -12.444224 0 572600 -12.444224 -12.444224 0.0010008188 0.0056959565 -0.00042556279 -0.0022679372 -12.444224 0 572700 -12.444224 -12.444224 0.00012743064 -0.00028270238 0.00010329286 0.00056170145 -12.444224 0 572728 -12.444224 -12.444224 0.000130375 -9.2485835e-05 -4.3432569e-05 0.00052704339 -12.444224 0 Loop time of 2.10987 on 1 procs for 669 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 = -12.4440512444 -12.4442244327 -12.4442244327 Force two-norm initial, final = 0.0602153 1.88846e-06 Force max component initial, final = 0.0588933 1.73221e-06 Final line search alpha, max atom move = 1 1.73221e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0335 | 2.0335 | 2.0335 | 0.0 | 96.38 Neigh | 0.0085378 | 0.0085378 | 0.0085378 | 0.0 | 0.40 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 0.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.04 Other | | 0.05051 | | | 2.39 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 572728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572728 -12.441921 -12.441921 3.9301099 -1.204426 0.41081843 12.583937 -12.441921 0 572800 -12.442003 -12.442003 -0.37602148 -0.34729903 -0.55760101 -0.22316441 -12.442003 0 572900 -12.442006 -12.442006 0.03423885 -0.044487996 0.23348916 -0.086284615 -12.442006 0 573000 -12.442007 -12.442007 0.088730027 0.24537816 0.02198154 -0.0011696204 -12.442007 0 573100 -12.442008 -12.442008 0.028270603 0.026075989 0.012312335 0.046423486 -12.442008 0 573200 -12.442008 -12.442008 0.012061866 0.015584274 -0.010496089 0.031097414 -12.442008 0 573300 -12.442008 -12.442008 0.00095903686 0.0021954612 -0.0020384094 0.0027200589 -12.442008 0 573400 -12.442008 -12.442008 3.2073985e-05 5.4102823e-05 2.6613897e-06 3.9457743e-05 -12.442008 0 573434 -12.442008 -12.442008 -1.4937343e-08 3.328935e-07 -1.6053081e-07 -2.1717472e-07 -12.442008 0 Loop time of 1.51834 on 1 procs for 706 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4419210108 -12.4420077255 -12.4420077255 Force two-norm initial, final = 0.0423012 5.85073e-08 Force max component initial, final = 0.0413689 1.5074e-08 Final line search alpha, max atom move = 0.5 7.53701e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 94.90 Neigh | 0.004226 | 0.004226 | 0.004226 | 0.0 | 0.28 Comm | 0.01748 | 0.01748 | 0.01748 | 0.0 | 1.15 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.05474 | | | 3.61 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 573434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573434 -12.440666 -12.440666 2.3064958 -0.71395223 0.23004441 7.4033953 -12.440666 0 573500 -12.440696 -12.440696 -0.14022323 0.022504278 -0.48929564 0.046121686 -12.440696 0 573600 -12.440696 -12.440696 0.0025568985 0.039049887 0.01104651 -0.042425702 -12.440696 0 573700 -12.440696 -12.440696 0.005069334 -0.056669281 0.061620374 0.01025691 -12.440696 0 573800 -12.440696 -12.440696 0.0013036413 0.0014396954 0.0012788171 0.0011924113 -12.440696 0 573900 -12.440696 -12.440696 9.104997e-06 0.00092844346 -0.0012901951 0.00038906661 -12.440696 0 574000 -12.440696 -12.440696 -0.00069389331 -0.00120612 -6.4293239e-05 -0.00081126675 -12.440696 0 574100 -12.440696 -12.440696 9.3890066e-05 0.00011660715 0.0001490581 1.6004947e-05 -12.440696 0 574200 -12.440696 -12.440696 9.7130499e-07 3.8658879e-07 1.2886076e-06 1.2387186e-06 -12.440696 0 574300 -12.440696 -12.440696 -9.6695298e-07 -1.0456857e-06 -8.7758435e-07 -9.7758889e-07 -12.440696 0 574400 -12.440696 -12.440696 2.1735569e-10 7.7585614e-10 -6.3534848e-10 5.115594e-10 -12.440696 0 574461 -12.440696 -12.440696 -1.4996949e-10 -4.8347622e-10 8.5427912e-11 -5.186015e-11 -12.440696 0 Loop time of 2.49248 on 1 procs for 1027 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 = -12.440665541 -12.4406960592 -12.4406960592 Force two-norm initial, final = 0.0248883 1.67182e-12 Force max component initial, final = 0.0243424 1.58985e-12 Final line search alpha, max atom move = 1 1.58985e-12 Iterations, force evaluations = 1027 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3803 | 2.3803 | 2.3803 | 0.0 | 95.50 Neigh | 0.0027349 | 0.0027349 | 0.0027349 | 0.0 | 0.11 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 1.03 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.05 Other | | 0.08246 | | | 3.31 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574461 -12.440268 -12.440268 0.7408855 -0.21165798 0.055017247 2.3792972 -12.440268 0 574500 -12.440271 -12.440271 0.2246608 0.24629921 0.14041767 0.28726552 -12.440271 0 574600 -12.440271 -12.440271 0.012346828 0.00095736734 0.067286563 -0.031203446 -12.440271 0 574700 -12.440271 -12.440271 0.014731312 0.026989438 -0.01094817 0.028152666 -12.440271 0 574800 -12.440271 -12.440271 -0.0023374205 -0.0046267266 -0.0021396307 -0.00024590406 -12.440271 0 574900 -12.440271 -12.440271 -0.00067706987 -0.0007497733 -0.00075489823 -0.00052653807 -12.440271 0 574994 -12.440271 -12.440271 2.0043454e-05 1.6166704e-05 7.182768e-05 -2.7864021e-05 -12.440271 0 Loop time of 1.15319 on 1 procs for 533 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 = -12.4402680988 -12.4402713111 -12.4402713111 Force two-norm initial, final = 0.00799217 3.50223e-07 Force max component initial, final = 0.00782396 2.36202e-07 Final line search alpha, max atom move = 1 2.36202e-07 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 94.92 Neigh | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.17 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 1.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.04234 | | | 3.67 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: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 574994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574994 -12.440724 -12.440724 -0.77821124 0.2821142 -0.1144713 -2.5022766 -12.440724 0 575000 -12.440726 -12.440726 -0.21364749 -0.20864211 -0.24635542 -0.18594494 -12.440726 0 575100 -12.440727 -12.440727 0.0011067025 0.00077527645 -0.0066562996 0.0092011308 -12.440727 0 575200 -12.440727 -12.440727 -0.0028147552 -0.0035945931 -0.0024361417 -0.0024135308 -12.440727 0 575300 -12.440727 -12.440727 3.8787327e-05 3.2711524e-05 3.6956153e-05 4.6694303e-05 -12.440727 0 575349 -12.440727 -12.440727 1.6274233e-08 -3.9833351e-09 1.335695e-07 -8.0763466e-08 -12.440727 0 Loop time of 0.648663 on 1 procs for 355 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4407236094 -12.4407272096 -12.4407272096 Force two-norm initial, final = 0.00842972 1.86656e-08 Force max component initial, final = 0.00822864 3.66504e-09 Final line search alpha, max atom move = 0.5 1.83252e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61425 | 0.61425 | 0.61425 | 0.0 | 94.69 Neigh | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.16 Comm | 0.0078576 | 0.0078576 | 0.0078576 | 0.0 | 1.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Other | | 0.02516 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 575349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575349 -12.442039 -12.442039 -2.2629906 0.74952347 -0.27937137 -7.259124 -12.442039 0 575400 -12.442066 -12.442066 -0.54602359 -0.76936738 -0.7507953 -0.11790808 -12.442066 0 575500 -12.442069 -12.442069 -0.16157887 -0.07414859 -0.3909474 -0.019640609 -12.442069 0 575600 -12.44207 -12.44207 0.07344357 -0.099907621 0.054821375 0.26541696 -12.44207 0 575700 -12.44207 -12.44207 0.0045533045 0.025816594 0.008630897 -0.020787577 -12.44207 0 575800 -12.44207 -12.44207 0.035644349 0.05677867 0.01656639 0.033587989 -12.44207 0 575900 -12.44207 -12.44207 0.0083582484 0.024851203 0.0094172156 -0.0091936733 -12.44207 0 576000 -12.44207 -12.44207 0.0042509101 0.0061692181 -0.0020459296 0.0086294417 -12.44207 0 576100 -12.44207 -12.44207 -0.0011847401 -0.00090134232 -0.00039246548 -0.0022604126 -12.44207 0 576200 -12.44207 -12.44207 0.0019530611 0.0027491331 0.0022601442 0.0008499061 -12.44207 0 576231 -12.44207 -12.44207 -9.500006e-05 -0.00010352222 -0.00013426546 -4.7212495e-05 -12.44207 0 Loop time of 3.38462 on 1 procs for 882 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 = -12.442039098 -12.4420700272 -12.4420700272 Force two-norm initial, final = 0.0244247 6.56965e-07 Force max component initial, final = 0.0238705 4.41469e-07 Final line search alpha, max atom move = 1 4.41469e-07 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2271 | 3.2271 | 3.2271 | 0.0 | 95.34 Neigh | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 0.07 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.68 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.03 Other | | 0.1308 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 576231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576231 -12.444233 -12.444233 -3.7239809 1.173399 -0.43993374 -11.905408 -12.444233 0 576300 -12.444314 -12.444314 -0.17688417 -0.20472737 -0.18653572 -0.13938941 -12.444314 0 576400 -12.444316 -12.444316 -0.11429455 -0.070113091 -0.14197404 -0.13079654 -12.444316 0 576500 -12.444316 -12.444316 -0.098819612 -0.031271614 -0.13341873 -0.13176849 -12.444316 0 576600 -12.444318 -12.444318 -0.0071814308 0.00064177386 -0.0078565649 -0.014329501 -12.444318 0 576700 -12.444318 -12.444318 0.0058886048 0.022932235 0.013401269 -0.018667689 -12.444318 0 576800 -12.444318 -12.444318 0.0001193486 0.00037580324 -0.00046860584 0.0004508484 -12.444318 0 576900 -12.444318 -12.444318 0.00010209102 -7.3469194e-05 -0.00024754148 0.00062728373 -12.444318 0 576937 -12.444318 -12.444318 -3.7177134e-06 -1.3633356e-06 -4.2534813e-06 -5.5363234e-06 -12.444318 0 Loop time of 1.74576 on 1 procs for 706 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4442329438 -12.4443178264 -12.4443178264 Force two-norm initial, final = 0.0400373 5.09743e-07 Force max component initial, final = 0.0391449 1.09011e-07 Final line search alpha, max atom move = 0.5 5.45053e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 93.66 Neigh | 0.0049565 | 0.0049565 | 0.0049565 | 0.0 | 0.28 Comm | 0.035057 | 0.035057 | 0.035057 | 0.0 | 2.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.0697 | | | 3.99 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 576937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576937 -12.447333 -12.447333 -5.1673206 1.5357598 -0.5949056 -16.442816 -12.447333 0 577000 -12.447492 -12.447492 -0.010637576 0.029912935 0.055003318 -0.11682898 -12.447492 0 577100 -12.447498 -12.447498 0.013587122 0.055575469 0.057152655 -0.071966757 -12.447498 0 577200 -12.447498 -12.447498 0.030960112 0.043140539 0.033194544 0.016545254 -12.447498 0 577300 -12.447498 -12.447498 -0.089754015 0.066693502 -0.2400497 -0.095905842 -12.447498 0 577400 -12.447498 -12.447498 -0.013203183 -0.0045470891 0.0022933649 -0.037355826 -12.447498 0 577500 -12.447498 -12.447498 -0.0021803411 -0.0072075181 0.0052231496 -0.0045566547 -12.447498 0 577600 -12.447498 -12.447498 -0.00048128595 -0.0019368658 0.0001699277 0.00032308027 -12.447498 0 577643 -12.447498 -12.447498 -7.7150432e-08 -3.8026442e-07 -3.5073732e-06 3.6561863e-06 -12.447498 0 Loop time of 2.95422 on 1 procs for 706 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4473326372 -12.4474979214 -12.4474979214 Force two-norm initial, final = 0.0552674 3.26375e-07 Force max component initial, final = 0.0540544 7.18237e-08 Final line search alpha, max atom move = 0.5 3.59118e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7718 | 2.7718 | 2.7718 | 0.0 | 93.82 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.60 Comm | 0.034845 | 0.034845 | 0.034845 | 0.0 | 1.18 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.03 Other | | 0.1289 | | | 4.36 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 577643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577643 -12.451379 -12.451379 -5.9201065 2.673771 -0.59304384 -19.841047 -12.451379 0 577700 -12.451628 -12.451628 -0.47675722 -0.51186881 -0.93982867 0.021425811 -12.451628 0 577800 -12.451641 -12.451641 0.35277342 0.29369811 0.39600016 0.36862198 -12.451641 0 577900 -12.451641 -12.451641 -0.059256967 -0.12047634 -0.047272299 -0.010022259 -12.451641 0 578000 -12.451641 -12.451641 -0.22946449 -0.23944936 -0.17302614 -0.27591796 -12.451641 0 578100 -12.451641 -12.451641 0.0067726504 0.0084308653 0.0080792774 0.0038078085 -12.451641 0 578200 -12.451641 -12.451641 -3.9487005e-05 0.00027626797 -0.00098492932 0.00059020034 -12.451641 0 578300 -12.451641 -12.451641 -0.0015568598 0.00098400383 -0.0020875751 -0.0035670082 -12.451641 0 578400 -12.451641 -12.451641 -0.00018564554 -0.00036548112 -0.00038567751 0.00019422201 -12.451641 0 578421 -12.451641 -12.451641 0.00064865555 0.00079939511 0.00074117496 0.0004053966 -12.451641 0 Loop time of 2.41857 on 1 procs for 778 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 = -12.4513786318 -12.4516414701 -12.4516414701 Force two-norm initial, final = 0.0670609 3.83944e-06 Force max component initial, final = 0.06521 2.6264e-06 Final line search alpha, max atom move = 1 2.6264e-06 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3279 | 2.3279 | 2.3279 | 0.0 | 96.25 Neigh | 0.0080276 | 0.0080276 | 0.0080276 | 0.0 | 0.33 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 0.87 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.04 Other | | 0.06052 | | | 2.50 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 17 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 : 578421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578421 -12.456428 -12.456428 -7.3393867 2.8321819 -0.73076528 -24.119577 -12.456428 0 578500 -12.456793 -12.456793 -0.59991044 -0.8435687 -0.6596769 -0.29648572 -12.456793 0 578600 -12.456808 -12.456808 0.013006449 0.36813323 0.30294384 -0.63205772 -12.456808 0 578700 -12.456811 -12.456811 0.1344747 0.38450003 -0.084947812 0.10387189 -12.456811 0 578800 -12.456813 -12.456813 -0.30109168 -0.35765181 -0.17572401 -0.36989923 -12.456813 0 578900 -12.456813 -12.456813 0.058736301 0.06159951 0.070246608 0.044362786 -12.456813 0 579000 -12.456813 -12.456813 -0.00186373 -0.0073232109 -0.0069282751 0.0086602962 -12.456813 0 579100 -12.456813 -12.456813 -0.0024412932 0.013396981 0.013935246 -0.034656107 -12.456813 0 579200 -12.456813 -12.456813 0.0019391071 0.0054087964 0.0069231296 -0.0065146047 -12.456813 0 579300 -12.456813 -12.456813 0.00092593223 -0.0022925661 -0.0024994396 0.0075698023 -12.456813 0 579400 -12.456813 -12.456813 -0.0053044649 -0.0014501488 -0.0025661437 -0.011897102 -12.456813 0 579500 -12.456813 -12.456813 -0.0019222623 -0.0056385359 0.00054132973 -0.00066958065 -12.456813 0 579600 -12.456813 -12.456813 -0.00074498416 -0.0013170178 2.6797517e-05 -0.0009447322 -12.456813 0 579700 -12.456813 -12.456813 0.00024129467 0.00094953131 0.00062050701 -0.0008461543 -12.456813 0 579799 -12.456813 -12.456813 -0.00015960949 -0.00038842369 -0.00053119741 0.00044079262 -12.456813 0 Loop time of 3.70499 on 1 procs for 1378 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4564276979 -12.4568132663 -12.4568132663 Force two-norm initial, final = 0.081328 3.55246e-06 Force max component initial, final = 0.0792473 1.74476e-06 Final line search alpha, max atom move = 1 1.74476e-06 Iterations, force evaluations = 1378 2753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4796 | 3.4796 | 3.4796 | 0.0 | 93.92 Neigh | 0.059622 | 0.059622 | 0.059622 | 0.0 | 1.61 Comm | 0.035517 | 0.035517 | 0.035517 | 0.0 | 0.96 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.04 Other | | 0.1284 | | | 3.46 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 579799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579799 -12.462426 -12.462426 -9.3156344 1.9772757 -0.97859502 -28.945584 -12.462426 0 579800 -12.462448 -12.462448 3.9648719 6.7681064 5.5558373 -0.42932811 -12.462448 0 579900 -12.462961 -12.462961 0.59695719 0.56858225 0.7046895 0.51759981 -12.462961 0 580000 -12.462972 -12.462972 0.0067527483 0.0465681 0.13294037 -0.15925023 -12.462972 0 580100 -12.462973 -12.462973 0.01452276 -0.0011946713 -0.015840291 0.060603242 -12.462973 0 580200 -12.462973 -12.462973 0.016093167 0.03974016 0.0040302023 0.0045091387 -12.462973 0 580300 -12.462973 -12.462973 0.03261261 0.023018623 0.0073226865 0.067496522 -12.462973 0 580400 -12.462973 -12.462973 0.00020715411 0.00065177651 0.00054310774 -0.00057342192 -12.462973 0 580500 -12.462973 -12.462973 0.00030557394 -0.00036312286 0.00085598129 0.00042386338 -12.462973 0 580600 -12.462973 -12.462973 -3.1496495e-05 -3.7175323e-05 -8.0085471e-05 2.2771309e-05 -12.462973 0 580700 -12.462973 -12.462973 -3.7190977e-07 -3.0601809e-06 -1.8559667e-06 3.8004183e-06 -12.462973 0 580800 -12.462973 -12.462973 -4.6261029e-07 -2.8723346e-06 -6.1284023e-07 2.097344e-06 -12.462973 0 580866 -12.462973 -12.462973 1.8384322e-08 3.9750521e-08 6.4426407e-08 -4.9023963e-08 -12.462973 0 Loop time of 2.57223 on 1 procs for 1067 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4624255208 -12.4629729885 -12.4629729885 Force two-norm initial, final = 0.097081 3.34755e-09 Force max component initial, final = 0.0950703 6.5746e-10 Final line search alpha, max atom move = 0.5 3.2873e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4457 | 2.4457 | 2.4457 | 0.0 | 95.08 Neigh | 0.011374 | 0.011374 | 0.011374 | 0.0 | 0.44 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 1.06 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.05 Other | | 0.08647 | | | 3.36 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580866 -12.469407 -12.469407 -10.857682 1.4255077 -0.84486075 -33.153693 -12.469407 0 580900 -12.470069 -12.470069 -1.8880901 -1.8264231 -3.8587136 0.020866372 -12.470069 0 581000 -12.470118 -12.470118 0.36580357 0.41667545 0.36703095 0.31370432 -12.470118 0 581100 -12.47012 -12.47012 -0.073132369 0.026682679 0.16762146 -0.41370125 -12.47012 0 581200 -12.47012 -12.47012 0.083995921 0.077458078 -0.00027647801 0.17480616 -12.47012 0 581300 -12.470121 -12.470121 0.005835694 0.026153107 0.0015164341 -0.010162459 -12.470121 0 581400 -12.470121 -12.470121 0.0023314169 0.015334072 0.014152376 -0.022492197 -12.470121 0 581500 -12.470121 -12.470121 -0.00047702311 -0.0014326121 0.0032654734 -0.0032639305 -12.470121 0 581544 -12.470121 -12.470121 0.0016383454 0.00038670804 0.0023417542 0.0021865739 -12.470121 0 Loop time of 2.36576 on 1 procs for 678 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4694070051 -12.4701207434 -12.4701207434 Force two-norm initial, final = 0.110927 1.06576e-05 Force max component initial, final = 0.108845 7.68466e-06 Final line search alpha, max atom move = 1 7.68466e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2124 | 2.2124 | 2.2124 | 0.0 | 93.52 Neigh | 0.034842 | 0.034842 | 0.034842 | 0.0 | 1.47 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 0.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.09872 | | | 4.17 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 581544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581544 -12.477272 -12.477272 -11.483442 1.1705516 -1.5180847 -34.102793 -12.477272 0 581600 -12.478063 -12.478063 0.59992804 0.56552839 0.46021765 0.77403808 -12.478063 0 581700 -12.4781 -12.4781 -0.12689715 -0.48366929 0.039072081 0.063905752 -12.4781 0 581800 -12.4781 -12.4781 -0.071659111 -0.18487386 0.18051934 -0.21062282 -12.4781 0 581900 -12.4781 -12.4781 -0.0019516772 0.00264786 0.0051145948 -0.013617486 -12.4781 0 582000 -12.4781 -12.4781 0.0095481843 -7.1241766e-05 0.012065077 0.016650718 -12.4781 0 582100 -12.4781 -12.4781 -0.00099974416 -0.0028478594 0.0010776081 -0.0012289812 -12.4781 0 582200 -12.4781 -12.4781 -0.00015174775 -3.4851994e-05 -0.00062081814 0.00020042688 -12.4781 0 582250 -12.4781 -12.4781 -4.0390029e-07 1.1105817e-06 5.059093e-08 -2.3728735e-06 -12.4781 0 Loop time of 2.04146 on 1 procs for 706 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4772723556 -12.4781003086 -12.4781003086 Force two-norm initial, final = 0.114314 3.46716e-07 Force max component initial, final = 0.111906 6.86024e-08 Final line search alpha, max atom move = 0.5 3.43012e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 91.80 Neigh | 0.058893 | 0.058893 | 0.058893 | 0.0 | 2.88 Comm | 0.034715 | 0.034715 | 0.034715 | 0.0 | 1.70 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.04 Other | | 0.07275 | | | 3.56 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 582250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582250 -12.485699 -12.485699 -11.963332 0.71027877 -0.9084928 -35.691782 -12.485699 0 582300 -12.486546 -12.486546 0.59808613 -0.18644922 0.99959931 0.98110829 -12.486546 0 582400 -12.486579 -12.486579 -0.028713217 0.15455042 -0.13548188 -0.1052082 -12.486579 0 582500 -12.486579 -12.486579 0.049750952 0.072790433 0.048357682 0.02810474 -12.486579 0 582600 -12.48658 -12.48658 0.0033704319 -0.013057762 0.0159808 0.0071882578 -12.48658 0 582700 -12.48658 -12.48658 -0.021065547 -0.010484823 -0.031435731 -0.021276086 -12.48658 0 582800 -12.48658 -12.48658 0.0017949202 0.015922516 -0.0034111443 -0.0071266113 -12.48658 0 582900 -12.48658 -12.48658 0.007854652 0.012830471 -0.00097009086 0.011703576 -12.48658 0 583000 -12.48658 -12.48658 0.00058454842 0.00024643184 0.0015410563 -3.3842872e-05 -12.48658 0 583100 -12.48658 -12.48658 0.00028705018 0.0020274599 -0.0036537661 0.0024874567 -12.48658 0 583200 -12.48658 -12.48658 -0.00042301272 -0.0008590037 2.0913865e-05 -0.00043094832 -12.48658 0 583300 -12.48658 -12.48658 0.00059024238 0.00021097071 0.00024250773 0.0013172487 -12.48658 0 583400 -12.48658 -12.48658 -0.00044360537 -0.00062017693 -0.00036771907 -0.00034292011 -12.48658 0 583440 -12.48658 -12.48658 -4.2126681e-05 -0.00012410308 -7.5761579e-05 7.3484612e-05 -12.48658 0 Loop time of 3.7209 on 1 procs for 1190 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 = -12.4856987138 -12.4865797191 -12.4865797191 Force two-norm initial, final = 0.119421 5.39845e-07 Force max component initial, final = 0.117058 4.06762e-07 Final line search alpha, max atom move = 1 4.06762e-07 Iterations, force evaluations = 1190 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5079 | 3.5079 | 3.5079 | 0.0 | 94.28 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 0.29 Comm | 0.05989 | 0.05989 | 0.05989 | 0.0 | 1.61 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.017093 | 0.017093 | 0.017093 | 0.0 | 0.46 Other | | 0.125 | | | 3.36 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 583440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583440 -12.494056 -12.494056 -11.911071 -1.244279 -0.3821163 -34.106819 -12.494056 0 583500 -12.494846 -12.494846 -0.24429804 -0.23607339 -0.47547675 -0.021343984 -12.494846 0 583600 -12.494867 -12.494867 -0.044842253 -0.07128969 -0.057268354 -0.0059687147 -12.494867 0 583700 -12.494868 -12.494868 0.044844552 0.078872505 0.011770808 0.043890345 -12.494868 0 583800 -12.494868 -12.494868 0.0010022851 0.0010875745 0.00066862994 0.0012506508 -12.494868 0 583900 -12.494868 -12.494868 0.00021562861 0.00027552792 0.0001553526 0.00021600532 -12.494868 0 584000 -12.494868 -12.494868 5.1044198e-07 1.990651e-07 5.1313238e-07 8.1912845e-07 -12.494868 0 584100 -12.494868 -12.494868 4.1687763e-08 1.0542043e-08 4.4598771e-08 6.9922475e-08 -12.494868 0 584200 -12.494868 -12.494868 2.4994047e-10 2.8303539e-10 3.3287631e-10 1.3390971e-10 -12.494868 0 584209 -12.494868 -12.494868 -1.0224481e-10 -1.8749626e-10 -1.0649064e-10 -1.2747526e-11 -12.494868 0 Loop time of 1.80851 on 1 procs for 769 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 = -12.4940559976 -12.4948677169 -12.4948677169 Force two-norm initial, final = 0.11414 8.2293e-13 Force max component initial, final = 0.111802 6.14254e-13 Final line search alpha, max atom move = 1 6.14254e-13 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 94.73 Neigh | 0.012884 | 0.012884 | 0.012884 | 0.0 | 0.71 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 1.11 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.06123 | | | 3.39 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584209 -12.501331 -12.501331 -9.893782 -1.6872989 0.56423985 -28.558287 -12.501331 0 584300 -12.501891 -12.501891 -1.2296502 -1.2690741 -0.94073522 -1.4791412 -12.501891 0 584400 -12.501896 -12.501896 -0.088767301 0.0062822958 -0.12579993 -0.14678427 -12.501896 0 584500 -12.501897 -12.501897 -0.062380033 -0.15077224 -0.098988308 0.062620447 -12.501897 0 584600 -12.501898 -12.501898 0.14623953 0.068312522 0.12386502 0.24654104 -12.501898 0 584700 -12.501899 -12.501899 0.0073194315 -0.032136879 -0.010532792 0.064627966 -12.501899 0 584800 -12.501899 -12.501899 -0.10006932 -0.09342911 -0.10177568 -0.10500317 -12.501899 0 584900 -12.501899 -12.501899 0.04525464 0.076556277 0.058093334 0.0011143083 -12.501899 0 585000 -12.501899 -12.501899 -0.0028299921 -0.0024376741 -0.010116768 0.0040644655 -12.501899 0 585100 -12.501899 -12.501899 -0.0050294532 -0.0058817487 -0.0056330094 -0.0035736015 -12.501899 0 585200 -12.501899 -12.501899 -0.0010144729 -0.0013914857 -0.00030872682 -0.0013432061 -12.501899 0 585266 -12.501899 -12.501899 -4.280449e-07 -5.9311014e-07 -3.2869534e-07 -3.6232922e-07 -12.501899 0 Loop time of 3.71261 on 1 procs for 1057 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5013306371 -12.5018990616 -12.5018990616 Force two-norm initial, final = 0.0956908 5.79917e-07 Force max component initial, final = 0.0935691 1.31682e-07 Final line search alpha, max atom move = 0.5 6.58411e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5228 | 3.5228 | 3.5228 | 0.0 | 94.89 Neigh | 0.01713 | 0.01713 | 0.01713 | 0.0 | 0.46 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 1.18 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.03 Other | | 0.1275 | | | 3.43 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 585266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585266 -12.506269 -12.506269 -6.3108692 -2.2432487 1.9642468 -18.653606 -12.506269 0 585300 -12.506492 -12.506492 0.44388153 0.35201707 0.88214519 0.09748233 -12.506492 0 585400 -12.506507 -12.506507 0.31444277 -0.44789716 0.078304531 1.3129209 -12.506507 0 585500 -12.506507 -12.506507 0.0136859 -0.055780621 -0.033021125 0.12985945 -12.506507 0 585600 -12.506507 -12.506507 0.036124265 0.06216392 -0.015019871 0.061228747 -12.506507 0 585700 -12.506507 -12.506507 -0.00024582079 0.010805878 -0.00062250511 -0.010920835 -12.506507 0 585800 -12.506507 -12.506507 -0.0013772961 -0.010891452 -0.0049245348 0.011684098 -12.506507 0 585900 -12.506507 -12.506507 -0.0001485435 0.00010458886 -0.00011986236 -0.000430357 -12.506507 0 586000 -12.506507 -12.506507 -0.00037318977 -0.00044359364 -0.00057485979 -0.00010111587 -12.506507 0 586100 -12.506507 -12.506507 0.00014288314 0.00015462642 0.00011539189 0.00015863113 -12.506507 0 586128 -12.506507 -12.506507 7.30144e-07 -1.1542736e-06 -1.5187826e-06 4.8634882e-06 -12.506507 0 Loop time of 2.57504 on 1 procs for 862 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5062691899 -12.5065071418 -12.5065071418 Force two-norm initial, final = 0.0631523 2.62037e-08 Force max component initial, final = 0.0610937 1.59298e-08 Final line search alpha, max atom move = 1 1.59298e-08 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4408 | 2.4408 | 2.4408 | 0.0 | 94.79 Neigh | 0.0089707 | 0.0089707 | 0.0089707 | 0.0 | 0.35 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.1006 | | | 3.91 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 586128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586128 -12.507859 -12.507859 -2.0814025 -4.2187643 3.3963084 -5.4217516 -12.507859 0 586200 -12.507878 -12.507878 -0.029895523 -0.32627257 0.40521272 -0.16862672 -12.507878 0 586300 -12.507879 -12.507879 -0.068132033 -0.21699212 0.073707445 -0.061111421 -12.507879 0 586400 -12.507879 -12.507879 0.029679371 -0.080078694 0.084797284 0.084319522 -12.507879 0 586500 -12.507879 -12.507879 -0.0086201252 0.0018161227 -0.017394409 -0.01028209 -12.507879 0 586600 -12.507879 -12.507879 0.014013071 -0.0027103331 0.032063007 0.01268654 -12.507879 0 586700 -12.507879 -12.507879 0.0012376157 -0.0020518848 0.0036110556 0.0021536763 -12.507879 0 586800 -12.507879 -12.507879 -0.00031756764 -0.0007124607 -0.00016991557 -7.0326647e-05 -12.507879 0 586900 -12.507879 -12.507879 0.00021542409 0.00028746225 0.00032483411 3.3975914e-05 -12.507879 0 587000 -12.507879 -12.507879 -1.8895902e-05 -1.7865366e-05 -1.9877169e-05 -1.8945173e-05 -12.507879 0 587100 -12.507879 -12.507879 2.9210394e-06 2.5860535e-06 2.8047628e-06 3.372302e-06 -12.507879 0 587185 -12.507879 -12.507879 -5.2723524e-10 2.4105228e-08 4.5293525e-09 -3.0216287e-08 -12.507879 0 Loop time of 2.73788 on 1 procs for 1057 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.507859269 -12.507879439 -12.507879439 Force two-norm initial, final = 0.0253644 5.28068e-10 Force max component initial, final = 0.017753 1.09987e-10 Final line search alpha, max atom move = 0.5 5.49935e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.558 | 2.558 | 2.558 | 0.0 | 93.43 Neigh | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.07 Comm | 0.043838 | 0.043838 | 0.043838 | 0.0 | 1.60 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.05 Other | | 0.1324 | | | 4.83 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 587185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587185 -12.505946 -12.505946 2.8405619 -5.0030623 4.8238783 8.7008697 -12.505946 0 587200 -12.505987 -12.505987 0.57338606 0.28728645 0.45549449 0.97737724 -12.505987 0 587300 -12.505993 -12.505993 -0.24668715 -0.11335455 -0.1315361 -0.4951708 -12.505993 0 587400 -12.505995 -12.505995 0.029840978 -0.014852967 -0.10508652 0.20946242 -12.505995 0 587500 -12.505995 -12.505995 0.0068337621 0.10503422 0.023779044 -0.10831198 -12.505995 0 587600 -12.505996 -12.505996 0.017096003 0.00014552683 0.033318827 0.017823654 -12.505996 0 587700 -12.505996 -12.505996 0.0015155296 0.0018617336 0.00062925419 0.0020556009 -12.505996 0 587732 -12.505996 -12.505996 0.00021062626 0.00041714194 -0.00024522874 0.00045996558 -12.505996 0 Loop time of 1.3716 on 1 procs for 547 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 = -12.5059457528 -12.5059958344 -12.5059958344 Force two-norm initial, final = 0.0369486 3.362e-06 Force max component initial, final = 0.0284881 1.50595e-06 Final line search alpha, max atom move = 1 1.50595e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2881 | 1.2881 | 1.2881 | 0.0 | 93.91 Neigh | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.17 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 1.11 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.06521 | | | 4.75 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 587732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587732 -12.501414 -12.501414 6.8358675 -5.3296583 5.7217494 20.115511 -12.501414 0 587800 -12.501655 -12.501655 0.15797888 0.10149165 0.018528384 0.35391662 -12.501655 0 587900 -12.50166 -12.50166 -0.0596014 -0.0034806831 -0.02618255 -0.14914097 -12.50166 0 588000 -12.50166 -12.50166 0.007733919 0.067450977 0.0018305843 -0.046079804 -12.50166 0 588100 -12.50166 -12.50166 0.0075059428 0.0048056133 0.0021328091 0.015579406 -12.50166 0 588200 -12.50166 -12.50166 1.0030844e-05 -6.3916377e-06 1.4169339e-05 2.231483e-05 -12.50166 0 588216 -12.50166 -12.50166 8.828694e-05 0.00019072883 3.1781623e-05 4.2350366e-05 -12.50166 0 Loop time of 1.50408 on 1 procs for 484 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 = -12.5014144184 -12.5016600935 -12.5016600935 Force two-norm initial, final = 0.0719993 6.82016e-07 Force max component initial, final = 0.065868 6.24793e-07 Final line search alpha, max atom move = 1 6.24793e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 94.41 Neigh | 0.0081122 | 0.0081122 | 0.0081122 | 0.0 | 0.54 Comm | 0.029753 | 0.029753 | 0.029753 | 0.0 | 1.98 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.04 Other | | 0.04554 | | | 3.03 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 588216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588216 -12.495579 -12.495579 9.5127502 -4.3878472 5.9515977 26.9745 -12.495579 0 588300 -12.495991 -12.495991 -0.37279421 -0.34951096 -0.60203424 -0.16683744 -12.495991 0 588400 -12.495999 -12.495999 -0.014639137 -0.37085291 0.29560712 0.031328383 -12.495999 0 588500 -12.496 -12.496 -0.13496132 0.015198336 -0.33732784 -0.082754472 -12.496 0 588600 -12.496002 -12.496002 -0.13212415 -0.091323285 -0.13993463 -0.16511453 -12.496002 0 588700 -12.496002 -12.496002 0.00067438674 -0.00033169358 -0.00025866124 0.002613515 -12.496002 0 588800 -12.496002 -12.496002 -0.00012529423 -0.00015882377 -0.00015408161 -6.2977327e-05 -12.496002 0 588900 -12.496002 -12.496002 -2.171091e-07 2.7717499e-06 4.8337448e-06 -8.2568219e-06 -12.496002 0 589000 -12.496002 -12.496002 3.4031917e-08 1.1689052e-06 2.4448284e-06 -3.5116378e-06 -12.496002 0 589100 -12.496002 -12.496002 5.5995645e-08 -5.8505022e-07 5.0672674e-07 2.4631042e-07 -12.496002 0 589200 -12.496002 -12.496002 -2.1400943e-07 2.979657e-08 -4.6016062e-07 -2.1166425e-07 -12.496002 0 589300 -12.496002 -12.496002 6.6751178e-08 1.3498906e-07 -6.5886125e-08 1.311506e-07 -12.496002 0 589357 -12.496002 -12.496002 -1.8990458e-08 -7.1576048e-09 -2.3748497e-08 -2.6065272e-08 -12.496002 0 Loop time of 3.53506 on 1 procs for 1141 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 = -12.4955789433 -12.4960016636 -12.4960016636 Force two-norm initial, final = 0.0934228 2.07462e-10 Force max component initial, final = 0.0883478 8.53652e-11 Final line search alpha, max atom move = 1 8.53652e-11 Iterations, force evaluations = 1141 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3787 | 3.3787 | 3.3787 | 0.0 | 95.58 Neigh | 0.0088737 | 0.0088737 | 0.0088737 | 0.0 | 0.25 Comm | 0.04329 | 0.04329 | 0.04329 | 0.0 | 1.22 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.04 Other | | 0.1024 | | | 2.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 589357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589357 -12.489517 -12.489517 9.899026 -4.9567328 5.6196069 29.034204 -12.489517 0 589400 -12.489966 -12.489966 -0.17385897 -1.1685323 -0.52066451 1.1676199 -12.489966 0 589500 -12.489995 -12.489995 0.51736928 0.54954509 0.55423995 0.44832281 -12.489995 0 589600 -12.489995 -12.489995 0.0072593353 0.08145662 0.095792664 -0.15547128 -12.489995 0 589700 -12.489995 -12.489995 4.0786651e-05 0.0023024159 -0.0010303154 -0.0011497405 -12.489995 0 589800 -12.489995 -12.489995 -6.1503114e-05 -2.8285898e-05 -3.46144e-05 -0.00012160904 -12.489995 0 589886 -12.489995 -12.489995 -4.5456143e-06 -1.3805907e-05 -1.1981849e-05 1.2150913e-05 -12.489995 0 Loop time of 1.46214 on 1 procs for 529 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 = -12.4895172338 -12.4899952382 -12.4899952382 Force two-norm initial, final = 0.100165 7.45251e-08 Force max component initial, final = 0.0951242 4.52536e-08 Final line search alpha, max atom move = 1 4.52536e-08 Iterations, force evaluations = 529 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 91.22 Neigh | 0.025378 | 0.025378 | 0.025378 | 0.0 | 1.74 Comm | 0.014137 | 0.014137 | 0.014137 | 0.0 | 0.97 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.08821 | | | 6.03 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 589886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589886 -12.483835 -12.483835 9.4892263 -4.3974648 4.9658723 27.899271 -12.483835 0 589900 -12.484187 -12.484187 0.55033275 0.46943111 0.66308483 0.51848231 -12.484187 0 590000 -12.48427 -12.48427 -0.00040536879 -0.52802117 0.62589137 -0.099086305 -12.48427 0 590100 -12.484271 -12.484271 0.0009687181 0.0091073271 0.0012741924 -0.0074753652 -12.484271 0 590200 -12.484271 -12.484271 0.00078103553 0.0020932878 -0.0015761937 0.0018260126 -12.484271 0 590300 -12.484271 -12.484271 0.00044547724 -0.010169398 0.014044887 -0.002539057 -12.484271 0 590400 -12.484271 -12.484271 0.00085326996 -0.00047294593 0.00094256693 0.0020901889 -12.484271 0 590500 -12.484271 -12.484271 0.0016029542 0.0013306382 0.002731843 0.00074638145 -12.484271 0 590600 -12.484271 -12.484271 0.0001806275 8.3726034e-06 -0.00034834776 0.00088185767 -12.484271 0 590700 -12.484271 -12.484271 8.5772388e-05 -5.1985481e-05 0.00025029601 5.9006632e-05 -12.484271 0 590761 -12.484271 -12.484271 -6.32614e-06 -1.1829755e-05 9.9528784e-07 -8.1439525e-06 -12.484271 0 Loop time of 2.44165 on 1 procs for 875 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 = -12.4838352194 -12.4842710277 -12.4842710277 Force two-norm initial, final = 0.0958054 5.93574e-08 Force max component initial, final = 0.0914371 3.87878e-08 Final line search alpha, max atom move = 1 3.87878e-08 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 95.40 Neigh | 0.014088 | 0.014088 | 0.014088 | 0.0 | 0.58 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.98 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.05 Other | | 0.07309 | | | 2.99 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 590761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590761 -12.478889 -12.478889 8.0272788 -4.3297253 3.8584112 24.553151 -12.478889 0 590800 -12.479212 -12.479212 -0.056110158 -0.099353175 0.14336727 -0.21234457 -12.479212 0 590900 -12.479226 -12.479226 -0.061267271 -0.058073967 -0.032818931 -0.092908916 -12.479226 0 591000 -12.479226 -12.479226 -0.061962322 -0.098909582 0.01532741 -0.10230479 -12.479226 0 591100 -12.479226 -12.479226 0.01363644 -0.014546304 0.015441545 0.04001408 -12.479226 0 591200 -12.479226 -12.479226 0.00017367754 0.00030498539 0.0024776081 -0.0022615609 -12.479226 0 591300 -12.479226 -12.479226 0.00029521385 0.00047773911 0.00061691449 -0.00020901204 -12.479226 0 591400 -12.479226 -12.479226 -1.9838753e-05 -5.4775503e-05 4.669402e-05 -5.1434777e-05 -12.479226 0 591467 -12.479226 -12.479226 -6.7694649e-09 -7.5852486e-09 -7.3542468e-09 -5.3688994e-09 -12.479226 0 Loop time of 1.51554 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4788890992 -12.4792256198 -12.4792256198 Force two-norm initial, final = 0.0842829 1.32116e-09 Force max component initial, final = 0.0804975 2.9765e-10 Final line search alpha, max atom move = 0.5 1.48825e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4218 | 1.4218 | 1.4218 | 0.0 | 93.81 Neigh | 0.007107 | 0.007107 | 0.007107 | 0.0 | 0.47 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 1.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.06798 | | | 4.49 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 591467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591467 -12.474855 -12.474855 7.2002342 -2.5911625 3.7385391 20.453326 -12.474855 0 591500 -12.475071 -12.475071 -1.4924512 -1.2580814 -1.9193726 -1.2998997 -12.475071 0 591600 -12.475089 -12.475089 -0.29788416 -0.28892359 -0.16238203 -0.44234686 -12.475089 0 591700 -12.475089 -12.475089 0.013010627 -0.023970512 0.11298273 -0.049980339 -12.475089 0 591800 -12.475089 -12.475089 0.024938939 0.021212177 0.02606113 0.027543511 -12.475089 0 591900 -12.475089 -12.475089 -0.020000518 -0.021538569 -0.025255322 -0.013207663 -12.475089 0 592000 -12.475089 -12.475089 -0.0052272392 -0.022508817 0.013213288 -0.0063861889 -12.475089 0 592100 -12.475089 -12.475089 0.00030576144 0.0016416152 -0.00054163799 -0.00018269289 -12.475089 0 592200 -12.475089 -12.475089 5.5164045e-05 -0.0035022348 0.0002849169 0.00338281 -12.475089 0 592300 -12.475089 -12.475089 -2.1507136e-05 -9.2286657e-05 -9.6845242e-07 2.8733702e-05 -12.475089 0 592400 -12.475089 -12.475089 -4.5625321e-08 -6.2260538e-08 -8.9426094e-08 1.481067e-08 -12.475089 0 592500 -12.475089 -12.475089 -4.9461467e-09 -6.3605111e-09 -4.2616257e-10 -8.0517664e-09 -12.475089 0 592551 -12.475089 -12.475089 3.5937593e-10 1.8113639e-10 5.7271903e-10 3.2427237e-10 -12.475089 0 Loop time of 2.35618 on 1 procs for 1084 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 = -12.4748550333 -12.4750891965 -12.4750891965 Force two-norm initial, final = 0.0700032 2.54764e-12 Force max component initial, final = 0.067076 1.87865e-12 Final line search alpha, max atom move = 1 1.87865e-12 Iterations, force evaluations = 1084 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2231 | 2.2231 | 2.2231 | 0.0 | 94.35 Neigh | 0.0052118 | 0.0052118 | 0.0052118 | 0.0 | 0.22 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 1.66 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.06 Other | | 0.08723 | | | 3.70 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 592551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592551 -12.471811 -12.471811 5.1791211 -2.2535574 2.4041903 15.38673 -12.471811 0 592600 -12.471944 -12.471944 0.06491434 -0.018052609 -0.057669962 0.27046559 -12.471944 0 592700 -12.471948 -12.471948 -0.026332878 -0.03146025 -0.021026574 -0.026511812 -12.471948 0 592800 -12.471949 -12.471949 -0.00036353741 0.0046286332 -0.021581069 0.015861824 -12.471949 0 592900 -12.471949 -12.471949 -0.00070536914 -0.0006106167 -0.00067790079 -0.00082758994 -12.471949 0 593000 -12.471949 -12.471949 -6.2123118e-05 -4.8117195e-05 -5.9660715e-05 -7.8591445e-05 -12.471949 0 593087 -12.471949 -12.471949 2.0623375e-06 -2.130764e-06 1.5717976e-06 6.7459788e-06 -12.471949 0 Loop time of 1.21484 on 1 procs for 536 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 = -12.4718106802 -12.4719485137 -12.4719485137 Force two-norm initial, final = 0.0525733 2.38103e-08 Force max component initial, final = 0.0504738 2.21291e-08 Final line search alpha, max atom move = 1 2.21291e-08 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 94.41 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 0.83 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.15 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.04312 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 593087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593087 -12.469817 -12.469817 3.7503562 -1.3741586 2.3235602 10.301667 -12.469817 0 593100 -12.469865 -12.469865 -0.10782864 -0.35850235 -0.21268901 0.24770545 -12.469865 0 593200 -12.469875 -12.469875 0.09600413 0.11683607 -0.22748149 0.39865781 -12.469875 0 593300 -12.469877 -12.469877 0.13554627 0.13468104 0.33091584 -0.058958078 -12.469877 0 593400 -12.469877 -12.469877 0.025848544 -0.095921108 0.094015687 0.079451053 -12.469877 0 593500 -12.469878 -12.469878 -0.0052880436 0.008122174 -0.044468159 0.020481854 -12.469878 0 593600 -12.469878 -12.469878 0.013579542 0.001285005 0.016288747 0.023164874 -12.469878 0 593700 -12.469878 -12.469878 0.0051220788 -0.0044966836 0.0092994894 0.010563431 -12.469878 0 593800 -12.469878 -12.469878 -0.00093375332 -0.0012753354 -0.0006811573 -0.0008447673 -12.469878 0 593900 -12.469878 -12.469878 -7.9225658e-05 0.00019988597 -0.00031461412 -0.00012294883 -12.469878 0 594000 -12.469878 -12.469878 -0.00022923277 -0.00018843096 -0.00029833914 -0.00020092821 -12.469878 0 594077 -12.469878 -12.469878 7.8410515e-05 6.1039751e-05 0.00028860045 -0.00011440866 -12.469878 0 Loop time of 2.28419 on 1 procs for 990 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 = -12.4698166338 -12.4698775632 -12.4698775632 Force two-norm initial, final = 0.0355694 1.13718e-06 Force max component initial, final = 0.0338005 9.47032e-07 Final line search alpha, max atom move = 1 9.47032e-07 Iterations, force evaluations = 990 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1769 | 2.1769 | 2.1769 | 0.0 | 95.30 Neigh | 0.0036042 | 0.0036042 | 0.0036042 | 0.0 | 0.16 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 1.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.05 Other | | 0.07804 | | | 3.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 594077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594077 -12.468838 -12.468838 0.99471785 -1.1851533 0.15996082 4.009346 -12.468838 0 594100 -12.468849 -12.468849 -0.022844381 0.003312755 -0.044778056 -0.027067842 -12.468849 0 594200 -12.46885 -12.46885 0.00073862571 -0.0065653852 0.041232557 -0.032451294 -12.46885 0 594300 -12.46885 -12.46885 -0.013405466 -0.012506044 -0.022946927 -0.0047634278 -12.46885 0 594400 -12.46885 -12.46885 0.0072824904 -0.00077136372 0.0028216357 0.019797199 -12.46885 0 594500 -12.46885 -12.46885 0.0012754848 0.0019148749 0.00055028829 0.0013612911 -12.46885 0 594600 -12.46885 -12.46885 -0.0014487736 -0.0023105362 0.0012866788 -0.0033224633 -12.46885 0 594700 -12.46885 -12.46885 -2.4701594e-06 -4.0806605e-05 2.279844e-05 1.0597687e-05 -12.46885 0 594786 -12.46885 -12.46885 -7.1038759e-08 -7.5603241e-06 -1.0072973e-07 7.4479376e-06 -12.46885 0 Loop time of 2.83079 on 1 procs for 709 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 = -12.4688382123 -12.4688499289 -12.4688499289 Force two-norm initial, final = 0.0140647 4.23724e-08 Force max component initial, final = 0.0131569 2.4811e-08 Final line search alpha, max atom move = 1 2.4811e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7024 | 2.7024 | 2.7024 | 0.0 | 95.47 Neigh | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.09 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 0.64 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.03 Other | | 0.1066 | | | 3.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594786 -12.468849 -12.468849 -0.019735014 0.034335248 -0.0040185946 -0.089521695 -12.468849 0 594800 -12.468849 -12.468849 -0.0021516693 -0.018379802 -0.014789979 0.026714773 -12.468849 0 594900 -12.468849 -12.468849 0.00042954723 0.0017259672 0.00016316913 -0.00060049466 -12.468849 0 595000 -12.468849 -12.468849 0.0011146985 0.00066288497 0.00034795153 0.0023332589 -12.468849 0 595060 -12.468849 -12.468849 -0.00041463439 0.00016081826 -0.00064106768 -0.00076365374 -12.468849 0 Loop time of 0.594801 on 1 procs for 274 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 = -12.4688487917 -12.468848797 -12.468848797 Force two-norm initial, final = 0.000321106 3.73189e-06 Force max component initial, final = 0.000293783 2.50608e-06 Final line search alpha, max atom move = 1 2.50608e-06 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55064 | 0.55064 | 0.55064 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065758 | 0.0065758 | 0.0065758 | 0.0 | 1.11 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.05 Other | | 0.03721 | | | 6.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 595060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595060 -12.469852 -12.469852 -0.99110176 0.8887367 0.19837453 -4.0604165 -12.469852 0 595100 -12.469864 -12.469864 0.081271638 0.3818051 -0.21072279 0.072732608 -12.469864 0 595200 -12.469865 -12.469865 -0.045131981 -0.23375418 0.13670209 -0.038343855 -12.469865 0 595300 -12.469865 -12.469865 -0.013844288 -0.0028061179 0.0026664751 -0.041393221 -12.469865 0 595400 -12.469865 -12.469865 -0.010392842 0.00032459781 -0.019808275 -0.011694848 -12.469865 0 595500 -12.469865 -12.469865 -0.010718837 -0.0093375866 -0.010888441 -0.011930482 -12.469865 0 595600 -12.469865 -12.469865 -5.073055e-05 3.9594687e-05 8.7872485e-05 -0.00027965882 -12.469865 0 595700 -12.469865 -12.469865 1.2959347e-05 1.485984e-05 1.9993656e-05 4.0245467e-06 -12.469865 0 595771 -12.469865 -12.469865 6.9082989e-10 -1.5882375e-07 2.869575e-07 -1.2606127e-07 -12.469865 0 Loop time of 1.63991 on 1 procs for 711 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4698522134 -12.4698646737 -12.4698646737 Force two-norm initial, final = 0.0140021 1.89395e-09 Force max component initial, final = 0.013325 9.41655e-10 Final line search alpha, max atom move = 0.5 4.70828e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 94.35 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.10 Comm | 0.017567 | 0.017567 | 0.017567 | 0.0 | 1.07 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.07249 | | | 4.42 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 595771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595771 -12.471851 -12.471851 -3.59976 1.3590598 -2.2350467 -9.9232931 -12.471851 0 595800 -12.471907 -12.471907 -1.0569159 -0.45828972 -0.54336396 -2.169094 -12.471907 0 595900 -12.471911 -12.471911 -0.061010678 -0.038779954 -0.12387749 -0.020374587 -12.471911 0 596000 -12.471912 -12.471912 0.028190396 0.037361522 -7.7800028e-05 0.047287468 -12.471912 0 596100 -12.471912 -12.471912 0.0046263734 -0.0015663948 0.022976971 -0.0075314553 -12.471912 0 596200 -12.471912 -12.471912 0.014758623 -0.0043712955 0.026937608 0.021709556 -12.471912 0 596300 -12.471912 -12.471912 -0.0051864183 0.0007797886 0.0025529088 -0.018891952 -12.471912 0 596400 -12.471912 -12.471912 1.856485e-05 0.0026981447 -0.0054354529 0.0027930028 -12.471912 0 596443 -12.471912 -12.471912 -0.0004132119 0.00040928841 -0.0010219753 -0.00062694883 -12.471912 0 Loop time of 2.22927 on 1 procs for 672 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4718507739 -12.4719115948 -12.4719115948 Force two-norm initial, final = 0.0342805 4.41996e-06 Force max component initial, final = 0.0325637 3.35325e-06 Final line search alpha, max atom move = 1 3.35325e-06 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1222 | 2.1222 | 2.1222 | 0.0 | 95.20 Neigh | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 0.13 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.80 Output | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.67 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.04 Other | | 0.07054 | | | 3.16 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 596443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596443 -12.47484 -12.47484 -4.7762942 2.1290624 -2.1746466 -14.283298 -12.47484 0 596500 -12.474963 -12.474963 -0.15834322 -0.027570439 -0.48462766 0.037168442 -12.474963 0 596600 -12.474966 -12.474966 -0.10973183 -0.1832435 -0.051747052 -0.094204951 -12.474966 0 596700 -12.474967 -12.474967 -0.22161533 -0.21111548 -0.091422174 -0.36230835 -12.474967 0 596800 -12.474968 -12.474968 0.0054464135 -0.12993359 -0.11808169 0.26435453 -12.474968 0 596900 -12.474968 -12.474968 -0.0051473634 -0.014903159 0.0088264456 -0.0093653765 -12.474968 0 597000 -12.474968 -12.474968 -0.017191105 -0.019470614 -0.030623107 -0.0014795943 -12.474968 0 597100 -12.474968 -12.474968 -0.0014289545 0.0018227619 0.0020008496 -0.0081104748 -12.474968 0 597200 -12.474968 -12.474968 -0.003772479 -0.0019315443 -0.0027515286 -0.006634364 -12.474968 0 597300 -12.474968 -12.474968 -5.6248307e-06 4.1112965e-05 1.8548785e-05 -7.6536243e-05 -12.474968 0 597400 -12.474968 -12.474968 1.1289236e-06 2.1345792e-06 2.3870595e-06 -1.134868e-06 -12.474968 0 597499 -12.474968 -12.474968 3.1619278e-08 3.801071e-07 -4.2855329e-07 1.4330403e-07 -12.474968 0 Loop time of 2.68502 on 1 procs for 1056 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4748399737 -12.4749684882 -12.4749684882 Force two-norm initial, final = 0.0488033 2.21451e-09 Force max component initial, final = 0.0468644 1.40586e-09 Final line search alpha, max atom move = 0.5 7.02929e-10 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5617 | 2.5617 | 2.5617 | 0.0 | 95.41 Neigh | 0.0057573 | 0.0057573 | 0.0057573 | 0.0 | 0.21 Comm | 0.028539 | 0.028539 | 0.028539 | 0.0 | 1.06 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.05 Other | | 0.08748 | | | 3.26 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597499 -12.478804 -12.478804 -5.8421711 3.1590603 -3.1291331 -17.556441 -12.478804 0 597500 -12.478813 -12.478813 2.583296 5.0302329 2.6740771 0.045578168 -12.478813 0 597600 -12.479012 -12.479012 -0.13050802 -0.064783313 -0.21562193 -0.11111881 -12.479012 0 597700 -12.479013 -12.479013 -0.064568424 -0.01217616 -0.14207383 -0.039455284 -12.479013 0 597800 -12.479013 -12.479013 -0.0073617757 -0.010768574 -0.016397028 0.0050802749 -12.479013 0 597869 -12.479013 -12.479013 0.00020468249 0.00022285907 0.00025361566 0.00013757274 -12.479013 0 Loop time of 0.936451 on 1 procs for 370 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 = -12.4788036061 -12.479012571 -12.479012571 Force two-norm initial, final = 0.0605924 2.5192e-06 Force max component initial, final = 0.0575923 8.31791e-07 Final line search alpha, max atom move = 1 8.31791e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87363 | 0.87363 | 0.87363 | 0.0 | 93.29 Neigh | 0.012009 | 0.012009 | 0.012009 | 0.0 | 1.28 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 2.13 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.04 Other | | 0.03038 | | | 3.24 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 597869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597869 -12.483684 -12.483684 -7.0585484 3.8696698 -3.3078016 -21.737513 -12.483684 0 597900 -12.483965 -12.483965 0.58484196 -1.7492118 1.6696302 1.8341075 -12.483965 0 598000 -12.483994 -12.483994 0.073498403 0.076664184 0.067345011 0.076486015 -12.483994 0 598100 -12.483994 -12.483994 -0.061560467 -0.0050938988 -0.059584371 -0.12000313 -12.483994 0 598200 -12.483994 -12.483994 0.014428327 0.017099513 0.011409562 0.014775905 -12.483994 0 598300 -12.483994 -12.483994 -0.0018997854 -0.0021136387 -0.00085124928 -0.0027344684 -12.483994 0 598400 -12.483994 -12.483994 0.001043777 0.0014532855 0.00072217242 0.00095587307 -12.483994 0 598500 -12.483994 -12.483994 -0.00035954228 -0.00065047835 -0.00032338794 -0.00010476056 -12.483994 0 598578 -12.483994 -12.483994 2.8452502e-08 -2.8983124e-06 -2.1395427e-06 5.1232127e-06 -12.483994 0 Loop time of 1.62825 on 1 procs for 709 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4836835134 -12.4839941356 -12.4839941356 Force two-norm initial, final = 0.0745919 7.75641e-08 Force max component initial, final = 0.0712904 1.68028e-08 Final line search alpha, max atom move = 0.5 8.4014e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 94.68 Neigh | 0.010579 | 0.010579 | 0.010579 | 0.0 | 0.65 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 1.12 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.05 Other | | 0.05681 | | | 3.49 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 598578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598578 -12.489254 -12.489254 -8.925814 2.7114554 -4.2388937 -25.250004 -12.489254 0 598600 -12.489615 -12.489615 0.5901082 -1.535838 -0.34625917 3.6524218 -12.489615 0 598700 -12.489665 -12.489665 -0.074021299 -0.068645923 -0.05813878 -0.095279195 -12.489665 0 598800 -12.489665 -12.489665 -0.047387602 -0.02290932 -0.04619411 -0.073059375 -12.489665 0 598900 -12.489666 -12.489666 -0.040834882 -0.04465831 -0.052487198 -0.025359138 -12.489666 0 599000 -12.489666 -12.489666 -0.028695319 -0.041706123 -0.018862566 -0.025517267 -12.489666 0 599100 -12.489666 -12.489666 0.0049808006 0.0054913994 0.0046089126 0.0048420898 -12.489666 0 599149 -12.489666 -12.489666 0.00066683738 0.0013748005 0.00040922865 0.00021648299 -12.489666 0 Loop time of 1.8128 on 1 procs for 571 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4892539843 -12.4896661264 -12.4896661264 Force two-norm initial, final = 0.0859573 4.76569e-06 Force max component initial, final = 0.0827856 4.50549e-06 Final line search alpha, max atom move = 1 4.50549e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6908 | 1.6908 | 1.6908 | 0.0 | 93.27 Neigh | 0.011668 | 0.011668 | 0.011668 | 0.0 | 0.64 Comm | 0.046791 | 0.046791 | 0.046791 | 0.0 | 2.58 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.04 Other | | 0.06275 | | | 3.46 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 599149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599149 -12.495214 -12.495214 -8.5710197 4.2302247 -4.7677757 -25.175508 -12.495214 0 599200 -12.495626 -12.495626 -1.6354109 0.11807921 -1.2303978 -3.7939142 -12.495626 0 599300 -12.495643 -12.495643 -0.15949564 -0.56830961 -0.053976594 0.14379929 -12.495643 0 599400 -12.495644 -12.495644 -0.06868752 -0.14033796 -0.086900355 0.021175751 -12.495644 0 599500 -12.495645 -12.495645 -0.035600231 -0.043546595 -0.059245441 -0.0040086575 -12.495645 0 599600 -12.495645 -12.495645 -0.075544556 -0.07792256 -0.054681823 -0.094029285 -12.495645 0 599700 -12.495645 -12.495645 -0.01224515 -0.013358395 -0.013726528 -0.0096505282 -12.495645 0 599800 -12.495645 -12.495645 -0.0023619969 -0.0039542154 -2.9229422e-05 -0.0031025459 -12.495645 0 599900 -12.495645 -12.495645 0.00032978139 0.00049786454 -0.0011699943 0.0016614739 -12.495645 0 599956 -12.495645 -12.495645 -0.00015213619 -0.00023943411 -4.8947786e-05 -0.00016802668 -12.495645 0 Loop time of 2.77089 on 1 procs for 807 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 = -12.4952135124 -12.4956450673 -12.4956450673 Force two-norm initial, final = 0.086753 1.11742e-06 Force max component initial, final = 0.0825118 7.84364e-07 Final line search alpha, max atom move = 1 7.84364e-07 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6491 | 2.6491 | 2.6491 | 0.0 | 95.61 Neigh | 0.032702 | 0.032702 | 0.032702 | 0.0 | 1.18 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.78 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.04 Other | | 0.06617 | | | 2.39 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 599956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599956 -12.500865 -12.500865 -8.3002163 3.6624763 -5.0936264 -23.469499 -12.500865 0 600000 -12.501208 -12.501208 -0.2152775 -0.44728678 -0.45574553 0.25719982 -12.501208 0 600100 -12.501257 -12.501257 -0.20066283 -0.28181825 -0.00046836906 -0.31970187 -12.501257 0 600200 -12.501257 -12.501257 0.00050841626 0.00022597757 0.0024717738 -0.0011725026 -12.501257 0 600300 -12.501257 -12.501257 0.0054065544 0.0005787284 0.0068974776 0.0087434572 -12.501257 0 600400 -12.501257 -12.501257 9.2790134e-05 -0.00076802758 0.00043855658 0.00060784141 -12.501257 0 600500 -12.501257 -12.501257 3.6352958e-06 -0.00013562999 0.0003377386 -0.00019120272 -12.501257 0 600600 -12.501257 -12.501257 -6.3368855e-06 -5.5400569e-05 1.3448335e-05 2.2941577e-05 -12.501257 0 600677 -12.501257 -12.501257 3.2794346e-07 1.8026347e-06 -1.2399487e-06 4.2114443e-07 -12.501257 0 Loop time of 1.85493 on 1 procs for 721 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5008652332 -12.5012570347 -12.5012570347 Force two-norm initial, final = 0.0811484 2.15565e-08 Force max component initial, final = 0.0768943 5.90313e-09 Final line search alpha, max atom move = 0.5 2.95157e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7608 | 1.7608 | 1.7608 | 0.0 | 94.93 Neigh | 0.012293 | 0.012293 | 0.012293 | 0.0 | 0.66 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 1.05 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.06131 | | | 3.31 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 600677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600677 -12.505282 -12.505282 -6.0544055 4.7522644 -5.0667146 -17.848766 -12.505282 0 600700 -12.505482 -12.505482 -0.22012499 -0.044620972 -0.35841983 -0.25733417 -12.505482 0 600800 -12.505501 -12.505501 -0.39920264 -0.14213639 -1.1039585 0.048487 -12.505501 0 600900 -12.505503 -12.505503 -0.02181818 -0.076323187 -0.021716798 0.032585445 -12.505503 0 601000 -12.505503 -12.505503 -0.001591309 -0.00052446661 -0.0055562482 0.0013067879 -12.505503 0 601100 -12.505503 -12.505503 -0.0039045707 -0.0058820091 -0.0039266417 -0.0019050613 -12.505503 0 601200 -12.505503 -12.505503 -0.00011745629 -0.00092588126 0.00090996935 -0.00033645696 -12.505503 0 601213 -12.505503 -12.505503 7.9192438e-05 -0.00024871079 0.00021090245 0.00027538565 -12.505503 0 Loop time of 1.19816 on 1 procs for 536 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 = -12.5052823676 -12.5055025525 -12.5055025525 Force two-norm initial, final = 0.0638957 1.55937e-06 Force max component initial, final = 0.058459 9.02009e-07 Final line search alpha, max atom move = 1 9.02009e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 94.62 Neigh | 0.0078003 | 0.0078003 | 0.0078003 | 0.0 | 0.65 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 1.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.04254 | | | 3.55 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 601213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601213 -12.507211 -12.507211 -2.5223941 4.7028518 -4.5097899 -7.7602443 -12.507211 0 601300 -12.507254 -12.507254 -0.0071165826 -0.023393155 0.021360981 -0.019317574 -12.507254 0 601400 -12.507254 -12.507254 0.00080984452 -0.005437438 -0.0016997343 0.0095667059 -12.507254 0 601500 -12.507254 -12.507254 -0.0003406315 0.00099057432 0.00031078352 -0.0023232523 -12.507254 0 601600 -12.507254 -12.507254 0.0013011912 0.0025460176 0.00049492503 0.00086263105 -12.507254 0 601650 -12.507254 -12.507254 -3.6574836e-05 0.00024378923 -0.00032429502 -2.9218716e-05 -12.507254 0 Loop time of 0.933066 on 1 procs for 437 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 = -12.5072112236 -12.5072538435 -12.5072538435 Force two-norm initial, final = 0.0336071 1.41871e-06 Force max component initial, final = 0.025411 1.06193e-06 Final line search alpha, max atom move = 1 1.06193e-06 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88361 | 0.88361 | 0.88361 | 0.0 | 94.70 Neigh | 0.0032899 | 0.0032899 | 0.0032899 | 0.0 | 0.35 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 1.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.05 Other | | 0.03484 | | | 3.73 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 9 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 : 601650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601650 -12.50582 -12.50582 1.6098101 4.2288912 -4.5810931 5.1816322 -12.50582 0 601700 -12.50584 -12.50584 0.13693398 0.083410523 0.18821512 0.1391763 -12.50584 0 601800 -12.505841 -12.505841 0.14248775 0.12511579 0.18757592 0.11477154 -12.505841 0 601900 -12.505841 -12.505841 0.052009639 0.10706316 0.046995158 0.0019705976 -12.505841 0 602000 -12.505841 -12.505841 0.054853207 0.035276689 0.068449252 0.06083368 -12.505841 0 602100 -12.505842 -12.505842 0.0070121586 0.0057324854 0.012904448 0.0023995419 -12.505842 0 602200 -12.505842 -12.505842 -0.00060667251 -0.0010658808 -0.0020491537 0.001295017 -12.505842 0 602300 -12.505842 -12.505842 0.000172222 0.00015946785 0.00045479239 -9.7594243e-05 -12.505842 0 602356 -12.505842 -12.505842 -4.2727111e-09 -1.4609695e-07 2.0307535e-07 -6.9796526e-08 -12.505842 0 Loop time of 2.5513 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5058199684 -12.5058415422 -12.5058415422 Force two-norm initial, final = 0.0268515 1.57382e-08 Force max component initial, final = 0.0169658 3.88342e-09 Final line search alpha, max atom move = 0.5 1.94171e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3741 | 2.3741 | 2.3741 | 0.0 | 93.05 Neigh | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.06 Comm | 0.03039 | 0.03039 | 0.03039 | 0.0 | 1.19 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.04 Other | | 0.1443 | | | 5.66 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 602356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602356 -12.500991 -12.500991 7.1236408 2.4292305 -2.1319511 21.073643 -12.500991 0 602400 -12.501247 -12.501247 -0.21488777 5.2353451 -1.0954996 -4.7845088 -12.501247 0 602500 -12.501258 -12.501258 0.15111802 0.19945282 0.12714849 0.12675275 -12.501258 0 602600 -12.501259 -12.501259 -0.02245701 -0.10760227 0.032721122 0.0075101215 -12.501259 0 602700 -12.501259 -12.501259 0.0031471394 0.083138961 -0.043228794 -0.030468749 -12.501259 0 602800 -12.501259 -12.501259 -0.0018519891 0.020871311 0.0075571768 -0.033984455 -12.501259 0 602900 -12.501259 -12.501259 -0.00065842639 0.00015290559 -0.0017361572 -0.00039202759 -12.501259 0 603000 -12.501259 -12.501259 0.00021633883 0.00015156574 0.00018252243 0.00031492832 -12.501259 0 603062 -12.501259 -12.501259 -2.7111933e-09 1.7067575e-08 3.9742192e-08 -6.4943346e-08 -12.501259 0 Loop time of 2.29204 on 1 procs for 706 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5009908829 -12.5012590746 -12.5012590746 Force two-norm initial, final = 0.0712977 3.26737e-08 Force max component initial, final = 0.0690034 7.87303e-09 Final line search alpha, max atom move = 0.5 3.93652e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1159 | 2.1159 | 2.1159 | 0.0 | 92.31 Neigh | 0.0083611 | 0.0083611 | 0.0083611 | 0.0 | 0.36 Comm | 0.063615 | 0.063615 | 0.063615 | 0.0 | 2.78 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.04 Other | | 0.1031 | | | 4.50 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 603062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603062 -12.493643 -12.493643 12.330875 1.8707328 0.471121 34.650771 -12.493643 0 603100 -12.494269 -12.494269 -0.2206295 -0.41033534 0.2269951 -0.47854828 -12.494269 0 603200 -12.49431 -12.49431 0.12541586 -0.18837318 0.59880625 -0.034185499 -12.49431 0 603300 -12.494311 -12.494311 0.026959005 0.013697764 0.022828235 0.044351017 -12.494311 0 603400 -12.494311 -12.494311 0.0050183151 0.016787584 -0.0017130404 -1.9598405e-05 -12.494311 0 603500 -12.494311 -12.494311 0.00024153155 0.0011119538 -0.00054955017 0.00016219102 -12.494311 0 603520 -12.494311 -12.494311 0.00059477356 0.0010346 0.00016139113 0.00058832954 -12.494311 0 Loop time of 1.12738 on 1 procs for 458 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 = -12.4936433983 -12.4943108844 -12.4943108844 Force two-norm initial, final = 0.115994 4.12458e-06 Force max component initial, final = 0.113487 3.39021e-06 Final line search alpha, max atom move = 1 3.39021e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 93.15 Neigh | 0.018359 | 0.018359 | 0.018359 | 0.0 | 1.63 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 1.31 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.04334 | | | 3.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 603520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603520 -12.48522 -12.48522 14.325662 1.2142055 0.46869115 41.294089 -12.48522 0 603600 -12.48614 -12.48614 0.081183249 -0.069427972 0.18362459 0.12935313 -12.48614 0 603700 -12.486151 -12.486151 0.024638489 0.084025466 -0.0074447647 -0.0026652329 -12.486151 0 603800 -12.486152 -12.486152 0.0051504851 -0.026177329 0.026251984 0.0153768 -12.486152 0 603900 -12.486152 -12.486152 -0.0051483326 -0.012926344 -0.0089812128 0.0064625593 -12.486152 0 604000 -12.486152 -12.486152 -0.011422175 -0.010766371 -0.016874845 -0.0066253082 -12.486152 0 604100 -12.486152 -12.486152 -0.014927879 -0.020355592 -0.014722002 -0.0097060431 -12.486152 0 604200 -12.486152 -12.486152 -0.0014415757 -0.0018510562 -0.00061622361 -0.0018574472 -12.486152 0 604300 -12.486152 -12.486152 0.0051787814 0.0014433787 0.0095694175 0.004523548 -12.486152 0 604400 -12.486152 -12.486152 -0.00029038784 -0.00037866328 -0.00020249411 -0.00029000612 -12.486152 0 604467 -12.486152 -12.486152 -4.4477544e-06 5.5769849e-07 -7.9603962e-06 -5.9405656e-06 -12.486152 0 Loop time of 2.66607 on 1 procs for 947 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 = -12.485219945 -12.4861516508 -12.4861516508 Force two-norm initial, final = 0.138189 4.32545e-08 Force max component initial, final = 0.1353 2.60938e-08 Final line search alpha, max atom move = 1 2.60938e-08 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4882 | 2.4882 | 2.4882 | 0.0 | 93.33 Neigh | 0.048116 | 0.048116 | 0.048116 | 0.0 | 1.80 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 1.03 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.05 Other | | 0.1008 | | | 3.78 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 604467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604467 -12.476742 -12.476742 14.61097 -0.84465016 0.99654745 43.681013 -12.476742 0 604500 -12.477675 -12.477675 -1.4815943 -7.0126982 0.23010706 2.3378082 -12.477675 0 604600 -12.477754 -12.477754 0.010347192 -0.0498814 -0.028290293 0.10921327 -12.477754 0 604700 -12.477755 -12.477755 -0.052653385 -0.076674778 -0.087555615 0.0062702383 -12.477755 0 604800 -12.477755 -12.477755 -0.0062087119 0.0048094949 -0.019032856 -0.0044027752 -12.477755 0 604900 -12.477755 -12.477755 -0.0069481974 0.0060404646 -0.0070915378 -0.019793519 -12.477755 0 605000 -12.477755 -12.477755 0.00177001 -0.0017439471 0.0019978496 0.0050561274 -12.477755 0 605100 -12.477755 -12.477755 -0.0016879782 0.00018601974 -0.001932775 -0.0033171794 -12.477755 0 605178 -12.477755 -12.477755 3.0093428e-06 -8.3139866e-05 -0.00011393942 0.00020610731 -12.477755 0 Loop time of 1.92144 on 1 procs for 711 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4767416603 -12.4777550532 -12.4777550532 Force two-norm initial, final = 0.146156 9.02224e-07 Force max component initial, final = 0.14319 6.75595e-07 Final line search alpha, max atom move = 0.5 3.37798e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7996 | 1.7996 | 1.7996 | 0.0 | 93.66 Neigh | 0.015873 | 0.015873 | 0.015873 | 0.0 | 0.83 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 1.11 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.05 Other | | 0.08342 | | | 4.34 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 605178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605178 -12.46887 -12.46887 14.669332 -0.53475632 1.8023369 42.740416 -12.46887 0 605200 -12.469738 -12.469738 -2.2464735 3.2688852 -6.8206675 -3.1876383 -12.469738 0 605300 -12.469825 -12.469825 0.011708972 -0.0074495218 0.013098675 0.029477763 -12.469825 0 605400 -12.469825 -12.469825 0.00039561487 0.0013290115 -0.0077158257 0.0075736588 -12.469825 0 605500 -12.469825 -12.469825 -0.00025246533 -0.012885523 -0.010852241 0.022980368 -12.469825 0 605600 -12.469825 -12.469825 0.0022367105 0.008545819 -0.004633571 0.0027978835 -12.469825 0 605700 -12.469825 -12.469825 -0.0015742386 -0.0032505048 -0.00018695717 -0.0012852539 -12.469825 0 605794 -12.469825 -12.469825 2.142776e-07 4.0733852e-05 -7.9586929e-05 3.949591e-05 -12.469825 0 Loop time of 1.64296 on 1 procs for 616 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 = -12.4688697549 -12.4698251472 -12.4698251472 Force two-norm initial, final = 0.143071 3.73403e-07 Force max component initial, final = 0.140178 2.61147e-07 Final line search alpha, max atom move = 1 2.61147e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 93.55 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 0.98 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 1.10 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.05 Other | | 0.07102 | | | 4.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 605794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605794 -12.467176 -12.467176 4.2283168 1.0208687 -1.2594237 12.923505 -12.467176 0 605800 -12.467238 -12.467238 -3.1538816 -2.3790757 -3.4951158 -3.5874532 -12.467238 0 605900 -12.467271 -12.467271 -0.066483722 -0.18787633 0.12039069 -0.13196553 -12.467271 0 606000 -12.467271 -12.467271 -0.0084413926 -0.0123397 -0.0016329261 -0.011351552 -12.467271 0 606100 -12.467271 -12.467271 -0.0029452665 -0.0068672902 0.0032542033 -0.0052227127 -12.467271 0 606200 -12.467271 -12.467271 -0.00016463866 -0.00011832716 -0.0001599347 -0.00021565411 -12.467271 0 606300 -12.467271 -12.467271 9.4879088e-07 -8.980954e-07 4.0290916e-06 -2.8462356e-07 -12.467271 0 606400 -12.467271 -12.467271 -8.1247052e-09 5.19898e-09 -1.5202596e-08 -1.4370499e-08 -12.467271 0 606432 -12.467271 -12.467271 -3.221723e-08 -7.5356018e-08 3.0565391e-08 -5.1861064e-08 -12.467271 0 Loop time of 1.59976 on 1 procs for 638 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 = -12.4671762215 -12.46727086 -12.46727086 Force two-norm initial, final = 0.0435458 3.17528e-10 Force max component initial, final = 0.0424083 2.47319e-10 Final line search alpha, max atom move = 1 2.47319e-10 Iterations, force evaluations = 638 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 94.58 Neigh | 0.0044973 | 0.0044973 | 0.0044973 | 0.0 | 0.28 Comm | 0.015762 | 0.015762 | 0.015762 | 0.0 | 0.99 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.05 Other | | 0.06556 | | | 4.10 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 606432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606432 -12.459354 -12.459354 13.08523 -2.2778724 1.2833775 40.250185 -12.459354 0 606500 -12.460156 -12.460156 -0.87041358 0.44814718 -3.1815474 0.12215949 -12.460156 0 606600 -12.460174 -12.460174 -0.081503812 -0.030410004 -0.11011257 -0.10398886 -12.460174 0 606700 -12.460175 -12.460175 -0.019146167 -0.035342137 -0.021409046 -0.00068731639 -12.460175 0 606800 -12.460175 -12.460175 -0.0094339119 -0.0027227149 -0.0005686344 -0.025010386 -12.460175 0 606900 -12.460175 -12.460175 -0.0011034007 -0.0024227618 -0.0028247882 0.0019373477 -12.460175 0 607000 -12.460175 -12.460175 0.0027806378 0.0029551138 0.0032674288 0.0021193708 -12.460175 0 607100 -12.460175 -12.460175 -0.00088881993 0.0011406502 0.00061080148 -0.0044179115 -12.460175 0 607200 -12.460175 -12.460175 0.00038217023 0.0003847081 9.4395772e-05 0.00066740681 -12.460175 0 607300 -12.460175 -12.460175 0.00014940598 0.00015824054 0.0002037713 8.6206094e-05 -12.460175 0 607400 -12.460175 -12.460175 2.8300751e-05 -2.6784903e-05 0.00010012866 1.1558494e-05 -12.460175 0 Loop time of 2.78503 on 1 procs for 968 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4593537284 -12.4601746034 -12.4601746034 Force two-norm initial, final = 0.134797 6.29134e-07 Force max component initial, final = 0.132103 3.2877e-07 Final line search alpha, max atom move = 1 3.2877e-07 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6292 | 2.6292 | 2.6292 | 0.0 | 94.41 Neigh | 0.01031 | 0.01031 | 0.01031 | 0.0 | 0.37 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 1.01 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.05 Other | | 0.1158 | | | 4.16 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 607400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607400 -12.453469 -12.453469 10.957094 -2.2561364 0.85173739 34.275681 -12.453469 0 607500 -12.454067 -12.454067 -0.087355015 -0.40095696 -1.6732339 1.8121258 -12.454067 0 607600 -12.45408 -12.45408 0.081979579 0.083260062 0.095701937 0.066976738 -12.45408 0 607700 -12.454081 -12.454081 0.019025079 0.057396106 -0.012590889 0.01227002 -12.454081 0 607800 -12.454081 -12.454081 -0.00078310478 0.0061368546 -0.016665177 0.0081790077 -12.454081 0 607900 -12.454081 -12.454081 -0.0087394937 -5.9712891e-05 -0.016334791 -0.009823977 -12.454081 0 608000 -12.454081 -12.454081 -0.0041454171 -0.010022423 0.0091337856 -0.011547614 -12.454081 0 608100 -12.454081 -12.454081 -0.0031578302 -0.010044457 0.0031019697 -0.0025310037 -12.454081 0 608200 -12.454081 -12.454081 -7.7987784e-05 -0.00017014605 -0.00023193565 0.00016811835 -12.454081 0 608300 -12.454081 -12.454081 -1.7248119e-05 -2.6140416e-05 -1.7218495e-05 -8.3854461e-06 -12.454081 0 608400 -12.454081 -12.454081 -9.071253e-08 7.9139434e-07 4.658595e-07 -1.5293914e-06 -12.454081 0 608457 -12.454081 -12.454081 -4.4617878e-10 -1.3175756e-09 -2.3941552e-11 2.9807879e-12 -12.454081 0 Loop time of 2.66592 on 1 procs for 1057 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4534688831 -12.4540809093 -12.4540809093 Force two-norm initial, final = 0.114907 2.39799e-10 Force max component initial, final = 0.11255 5.02384e-11 Final line search alpha, max atom move = 0.5 2.51192e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5238 | 2.5238 | 2.5238 | 0.0 | 94.67 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 0.50 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 1.14 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.05 Other | | 0.09677 | | | 3.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 608457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608457 -12.44856 -12.44856 8.4527004 -2.7740332 0.31306192 27.819073 -12.44856 0 608500 -12.448954 -12.448954 0.12807038 -0.13487962 1.9939424 -1.4748517 -12.448954 0 608600 -12.448993 -12.448993 0.22507069 0.07427475 0.38049436 0.22044296 -12.448993 0 608700 -12.448994 -12.448994 0.076863155 0.027360169 0.15524264 0.047986658 -12.448994 0 608800 -12.448994 -12.448994 0.0076204935 0.024944709 -0.0089776544 0.0068944257 -12.448994 0 608900 -12.448994 -12.448994 -0.0009950126 0.0014839643 -0.00073615815 -0.003732844 -12.448994 0 609000 -12.448994 -12.448994 -6.9157916e-05 -0.00019546353 -2.800958e-05 1.5999363e-05 -12.448994 0 609100 -12.448994 -12.448994 3.1321204e-06 -3.8642485e-06 4.9559226e-06 8.3046872e-06 -12.448994 0 609200 -12.448994 -12.448994 3.4581486e-07 5.6754244e-09 9.999772e-07 3.1791956e-08 -12.448994 0 609300 -12.448994 -12.448994 -6.8003445e-10 4.2569647e-10 3.3892795e-09 -5.8550794e-09 -12.448994 0 609363 -12.448994 -12.448994 -3.8458659e-10 -5.6566047e-09 2.2733894e-09 2.2294555e-09 -12.448994 0 Loop time of 3.21122 on 1 procs for 906 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 = -12.4485599878 -12.4489944836 -12.4489944836 Force two-norm initial, final = 0.0935817 2.13512e-11 Force max component initial, final = 0.0913883 1.85902e-11 Final line search alpha, max atom move = 1 1.85902e-11 Iterations, force evaluations = 906 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0382 | 3.0382 | 3.0382 | 0.0 | 94.61 Neigh | 0.011597 | 0.011597 | 0.011597 | 0.0 | 0.36 Comm | 0.039869 | 0.039869 | 0.039869 | 0.0 | 1.24 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.013977 | 0.013977 | 0.013977 | 0.0 | 0.44 Other | | 0.1074 | | | 3.34 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 609363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609363 -12.444647 -12.444647 6.6239197 -2.5224698 0.16668578 22.227543 -12.444647 0 609400 -12.444904 -12.444904 -0.50625401 -0.44181874 -0.37637804 -0.70056526 -12.444904 0 609500 -12.44492 -12.44492 -0.26543706 -0.058153955 -0.34150133 -0.39665589 -12.44492 0 609600 -12.44492 -12.44492 0.0049560576 0.0031342015 0.018585479 -0.0068515081 -12.44492 0 609700 -12.44492 -12.44492 0.0036502893 -0.010321885 0.011324818 0.009947935 -12.44492 0 609800 -12.44492 -12.44492 -0.000515804 0.00051117745 -0.00019337325 -0.0018652162 -12.44492 0 609900 -12.44492 -12.44492 0.0007410797 0.00083959084 0.00053600497 0.0008476433 -12.44492 0 610000 -12.44492 -12.44492 -8.4273809e-07 -2.7156502e-05 1.5690955e-05 8.9373326e-06 -12.44492 0 610068 -12.44492 -12.44492 -5.5499418e-09 -1.0780108e-07 5.0635392e-07 -4.1520267e-07 -12.44492 0 Loop time of 1.98403 on 1 procs for 705 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 = -12.444646662 -12.4449204997 -12.4449204997 Force two-norm initial, final = 0.0748976 2.30663e-08 Force max component initial, final = 0.073047 4.31865e-09 Final line search alpha, max atom move = 1 4.31865e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8671 | 1.8671 | 1.8671 | 0.0 | 94.11 Neigh | 0.0082142 | 0.0082142 | 0.0082142 | 0.0 | 0.41 Comm | 0.034381 | 0.034381 | 0.034381 | 0.0 | 1.73 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.04 Other | | 0.07338 | | | 3.70 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 610068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610068 -12.441649 -12.441649 5.5605614 -1.5931286 0.45892729 17.815885 -12.441649 0 610100 -12.441809 -12.441809 0.32090782 -2.5205609 1.3030912 2.1801931 -12.441809 0 610200 -12.44182 -12.44182 -0.017200798 -0.013954626 0.08967244 -0.12732021 -12.44182 0 610300 -12.44182 -12.44182 0.013415307 -0.044294216 0.039872782 0.044667353 -12.44182 0 610400 -12.44182 -12.44182 -0.0031828056 0.033333011 -0.011869083 -0.031012345 -12.44182 0 610500 -12.44182 -12.44182 -0.00068609738 -0.00060766266 -0.00017764166 -0.0012729878 -12.44182 0 610579 -12.44182 -12.44182 0.00011193167 8.3664392e-05 0.00074574585 -0.00049361524 -12.44182 0 Loop time of 1.3285 on 1 procs for 511 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 = -12.4416494649 -12.4418202245 -12.4418202245 Force two-norm initial, final = 0.0598428 3.76937e-06 Force max component initial, final = 0.0585655 2.452e-06 Final line search alpha, max atom move = 1 2.452e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 95.24 Neigh | 0.0059402 | 0.0059402 | 0.0059402 | 0.0 | 0.45 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 1.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.05 Other | | 0.0431 | | | 3.24 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 610579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610579 -12.439558 -12.439558 3.8801069 -1.1586539 0.31611292 12.482862 -12.439558 0 610600 -12.439632 -12.439632 0.042362667 -0.045341426 0.35667698 -0.18424755 -12.439632 0 610700 -12.439642 -12.439642 0.17116929 -0.090040199 0.3415682 0.26197988 -12.439642 0 610800 -12.439642 -12.439642 -0.017848727 -0.075810282 0.083786179 -0.061522077 -12.439642 0 610900 -12.439643 -12.439643 -0.082967215 -0.2243285 0.0051525891 -0.029725737 -12.439643 0 611000 -12.439643 -12.439643 -0.03031663 -0.035117206 -0.0076631936 -0.048169492 -12.439643 0 611100 -12.439643 -12.439643 0.00095010971 0.0057268383 -0.0014914001 -0.0013851091 -12.439643 0 611200 -12.439643 -12.439643 0.00069323566 0.00097000978 0.00033892117 0.00077077603 -12.439643 0 611300 -12.439643 -12.439643 -0.00019026695 -0.00015772185 -0.00021502572 -0.00019805326 -12.439643 0 611400 -12.439643 -12.439643 -3.2842521e-07 -5.1889707e-07 -1.709452e-06 1.2430734e-06 -12.439643 0 611491 -12.439643 -12.439643 -7.2393655e-09 -1.3220394e-08 -7.4881243e-09 -1.0095784e-09 -12.439643 0 Loop time of 2.52603 on 1 procs for 912 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 = -12.4395577994 -12.4396429566 -12.4396429566 Force two-norm initial, final = 0.0419435 5.08488e-11 Force max component initial, final = 0.0410444 4.34775e-11 Final line search alpha, max atom move = 1 4.34775e-11 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3861 | 2.3861 | 2.3861 | 0.0 | 94.46 Neigh | 0.0039487 | 0.0039487 | 0.0039487 | 0.0 | 0.16 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 1.87 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.08742 | | | 3.46 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 611491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611491 -12.438329 -12.438329 2.2690863 -0.68549666 0.17386033 7.3188953 -12.438329 0 611500 -12.438349 -12.438349 0.52545242 0.10092261 -0.66131837 2.136753 -12.438349 0 611600 -12.438359 -12.438359 -0.0040715211 -0.12335754 -0.0091118567 0.12025484 -12.438359 0 611700 -12.438359 -12.438359 0.050845511 0.071061797 0.039590016 0.041884719 -12.438359 0 611800 -12.438359 -12.438359 -0.0049962156 0.0068579953 0.0094877856 -0.031334428 -12.438359 0 611900 -12.438359 -12.438359 0.0022835238 0.0068518395 0.0054706227 -0.0054718908 -12.438359 0 612000 -12.438359 -12.438359 -0.0082685017 -0.011837407 -0.0090078903 -0.0039602078 -12.438359 0 612100 -12.438359 -12.438359 0.00032478776 0.00030694032 0.00038539661 0.00028202635 -12.438359 0 612200 -12.438359 -12.438359 -0.00036907898 -0.00013299232 -0.00017980495 -0.00079443966 -12.438359 0 612205 -12.438359 -12.438359 -5.611049e-05 -0.00012312863 -0.0001335226 8.8319762e-05 -12.438359 0 Loop time of 2.36965 on 1 procs for 714 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 = -12.4383291996 -12.4383589499 -12.4383589499 Force two-norm initial, final = 0.024594 7.59834e-07 Force max component initial, final = 0.0240691 4.39147e-07 Final line search alpha, max atom move = 1 4.39147e-07 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2202 | 2.2202 | 2.2202 | 0.0 | 93.69 Neigh | 0.003041 | 0.003041 | 0.003041 | 0.0 | 0.13 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.04 Other | | 0.1271 | | | 5.37 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612205 -12.437946 -12.437946 0.71789489 -0.19948586 0.035914634 2.3172559 -12.437946 0 612300 -12.437949 -12.437949 -0.025968095 -0.030359192 0.012730894 -0.060275986 -12.437949 0 612400 -12.437949 -12.437949 0.015989565 0.017907389 0.016290896 0.013770411 -12.437949 0 612500 -12.437949 -12.437949 -0.0016706959 -0.0012070616 -0.0074935344 0.0036885083 -12.437949 0 612600 -12.437949 -12.437949 -0.000664938 -0.00065933204 -0.00023503548 -0.0011004465 -12.437949 0 612700 -12.437949 -12.437949 -0.00030953654 -0.00060212536 2.9837836e-05 -0.00035632209 -12.437949 0 612784 -12.437949 -12.437949 -7.7696824e-05 -0.00010396389 -7.2145286e-05 -5.6981294e-05 -12.437949 0 Loop time of 2.16494 on 1 procs for 579 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 = -12.4379460986 -12.4379491379 -12.4379491379 Force two-norm initial, final = 0.00778093 7.7783e-07 Force max component initial, final = 0.00762137 3.41945e-07 Final line search alpha, max atom move = 1 3.41945e-07 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0245 | 2.0245 | 2.0245 | 0.0 | 93.51 Neigh | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.08 Comm | 0.030572 | 0.030572 | 0.030572 | 0.0 | 1.41 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.03 Other | | 0.1074 | | | 4.96 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 612784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612784 -12.438403 -12.438403 -0.78661855 0.27862305 -0.097874987 -2.5406037 -12.438403 0 612800 -12.438407 -12.438407 -0.74648232 -0.74458822 -0.76249497 -0.73236377 -12.438407 0 612900 -12.438407 -12.438407 -0.0030668604 -0.0048831841 1.2244091e-05 -0.0043296411 -12.438407 0 613000 -12.438407 -12.438407 -0.00036065335 -0.0004665401 0.00038025594 -0.00099567588 -12.438407 0 613100 -12.438407 -12.438407 -0.00011404313 -9.1924656e-05 -5.1213755e-05 -0.00019899099 -12.438407 0 613139 -12.438407 -12.438407 -6.9015638e-10 -1.7889987e-08 1.2607566e-08 3.2119523e-09 -12.438407 0 Loop time of 0.990741 on 1 procs for 355 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4384033762 -12.4384070816 -12.4384070816 Force two-norm initial, final = 0.00855405 2.18402e-08 Force max component initial, final = 0.00835622 4.04457e-09 Final line search alpha, max atom move = 0.5 2.02229e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95002 | 0.95002 | 0.95002 | 0.0 | 95.89 Neigh | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.10 Comm | 0.0093188 | 0.0093188 | 0.0093188 | 0.0 | 0.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.05 Other | | 0.02984 | | | 3.01 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 613139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613139 -12.439708 -12.439708 -2.2578267 0.7304384 -0.22781992 -7.2760986 -12.439708 0 613200 -12.439736 -12.439736 -0.13262244 0.22577975 0.11328084 -0.73692791 -12.439736 0 613300 -12.439738 -12.439738 0.25075732 0.25289823 0.10106882 0.39830492 -12.439738 0 613400 -12.439739 -12.439739 -0.073809761 -0.17479313 -0.16468575 0.1180496 -12.439739 0 613500 -12.439739 -12.439739 -0.0013617465 0.0052829671 -0.010996968 0.0016287617 -12.439739 0 613600 -12.43974 -12.43974 0.0007193684 0.0019672085 -0.0018203838 0.0020112805 -12.43974 0 613700 -12.43974 -12.43974 0.0096201384 0.0085367866 0.012982939 0.0073406896 -12.43974 0 613768 -12.43974 -12.43974 -0.00019196358 -0.00014229878 -3.1222277e-05 -0.0004023697 -12.43974 0 Loop time of 1.63808 on 1 procs for 629 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 = -12.4397084932 -12.4397395062 -12.4397395062 Force two-norm initial, final = 0.0244701 1.50921e-06 Force max component initial, final = 0.0239307 1.32337e-06 Final line search alpha, max atom move = 1 1.32337e-06 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5378 | 1.5378 | 1.5378 | 0.0 | 93.88 Neigh | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.15 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 0.99 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.08079 | | | 4.93 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 613768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613768 -12.441881 -12.441881 -3.7079757 1.1379367 -0.35379595 -11.908068 -12.441881 0 613800 -12.441957 -12.441957 -0.23738439 -0.52212861 -2.7239876 2.533963 -12.441957 0 613900 -12.441964 -12.441964 -0.19070895 -0.30103422 -0.19314902 -0.077943608 -12.441964 0 614000 -12.441966 -12.441966 -0.10509477 -0.10490659 -0.042943986 -0.16743373 -12.441966 0 614100 -12.441966 -12.441966 0.076349578 0.070418081 0.034102225 0.12452843 -12.441966 0 614200 -12.441966 -12.441966 -0.0047614551 -0.0018095487 -0.011717172 -0.00075764447 -12.441966 0 614300 -12.441966 -12.441966 0.016428544 0.022787536 0.008556196 0.017941899 -12.441966 0 614400 -12.441966 -12.441966 -0.00028768982 -0.00033654663 0.0010830013 -0.0016095241 -12.441966 0 614489 -12.441966 -12.441966 -3.6261857e-05 -0.00012273585 -0.00018533486 0.00019928513 -12.441966 0 Loop time of 2.10933 on 1 procs for 721 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4418809465 -12.4419656862 -12.4419656862 Force two-norm initial, final = 0.0400273 1.14979e-06 Force max component initial, final = 0.0391609 6.55368e-07 Final line search alpha, max atom move = 1 6.55368e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9908 | 1.9908 | 1.9908 | 0.0 | 94.38 Neigh | 0.004276 | 0.004276 | 0.004276 | 0.0 | 0.20 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 0.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.04 Other | | 0.0935 | | | 4.43 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 614489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614489 -12.44495 -12.44495 -5.14476 1.4826216 -0.47441111 -16.44249 -12.44495 0 614500 -12.445083 -12.445083 -0.65311107 0.011495628 -1.0144124 -0.95641646 -12.445083 0 614600 -12.445113 -12.445113 -0.18602596 -0.33021061 -0.16175398 -0.06611328 -12.445113 0 614700 -12.445114 -12.445114 -0.063146793 0.035273633 -0.074061774 -0.15065224 -12.445114 0 614800 -12.445115 -12.445115 -0.028196382 -0.053361681 -0.056280517 0.025053052 -12.445115 0 614900 -12.445115 -12.445115 0.05043599 0.050700925 0.069475472 0.031131574 -12.445115 0 615000 -12.445115 -12.445115 6.575374e-05 0.00040320447 0.0011641121 -0.0013700554 -12.445115 0 615100 -12.445115 -12.445115 -0.00033249128 -0.00019022072 -0.00038972415 -0.00041752897 -12.445115 0 615195 -12.445115 -12.445115 -2.111547e-09 -2.0022714e-07 3.5221172e-07 -1.5831922e-07 -12.445115 0 Loop time of 2.26039 on 1 procs for 706 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.444950468 -12.4451153897 -12.4451153897 Force two-norm initial, final = 0.0552399 4.7195e-08 Force max component initial, final = 0.0540633 1.03353e-08 Final line search alpha, max atom move = 0.5 5.16767e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1197 | 2.1197 | 2.1197 | 0.0 | 93.77 Neigh | 0.0077899 | 0.0077899 | 0.0077899 | 0.0 | 0.34 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 0.84 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.04 Other | | 0.1129 | | | 4.99 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 615195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615195 -12.448956 -12.448956 -5.8950596 2.6074388 -0.44515278 -19.847465 -12.448956 0 615200 -12.449123 -12.449123 -10.33651 -7.2662341 -6.4184859 -17.324809 -12.449123 0 615300 -12.449213 -12.449213 0.013124628 -0.26939406 0.0038971875 0.30487076 -12.449213 0 615400 -12.449224 -12.449224 0.018816731 0.015203252 0.0086281625 0.032618777 -12.449224 0 615500 -12.449224 -12.449224 0.029527475 0.010849987 0.061458928 0.01627351 -12.449224 0 615600 -12.449224 -12.449224 0.0088021963 0.0094636759 0.0093906427 0.0075522702 -12.449224 0 615700 -12.449224 -12.449224 -0.001509218 -0.0013100766 -0.0012172308 -0.0020003467 -12.449224 0 615800 -12.449224 -12.449224 0.00069895294 -0.00025233438 0.00010421187 0.0022449813 -12.449224 0 615900 -12.449224 -12.449224 9.6562909e-06 -2.9574293e-05 5.0911904e-05 7.6312617e-06 -12.449224 0 616000 -12.449224 -12.449224 9.2212096e-05 4.8090662e-05 0.00015884866 6.969697e-05 -12.449224 0 616100 -12.449224 -12.449224 1.1981438e-05 5.0911409e-06 1.9475802e-05 1.1377371e-05 -12.449224 0 616200 -12.449224 -12.449224 2.5176719e-06 -2.2575041e-06 6.0767444e-06 3.7337753e-06 -12.449224 0 616208 -12.449224 -12.449224 5.3133023e-06 -6.8922096e-06 1.5463486e-05 7.3686305e-06 -12.449224 0 Loop time of 2.33864 on 1 procs for 1013 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 = -12.4489559361 -12.4492244471 -12.4492244471 Force two-norm initial, final = 0.0670439 6.64912e-08 Force max component initial, final = 0.0652429 5.08176e-08 Final line search alpha, max atom move = 1 5.08176e-08 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2031 | 2.2031 | 2.2031 | 0.0 | 94.21 Neigh | 0.0094275 | 0.0094275 | 0.0094275 | 0.0 | 0.40 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 1.72 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.05 Other | | 0.08445 | | | 3.61 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616208 -12.453974 -12.453974 -7.32848 2.7424904 -0.5475347 -24.180396 -12.453974 0 616300 -12.454341 -12.454341 -0.44578748 -0.49981744 -1.2531146 0.41556956 -12.454341 0 616400 -12.454356 -12.454356 -0.42031365 0.36831101 -0.52723787 -1.1020141 -12.454356 0 616500 -12.45436 -12.45436 -0.044888571 0.12791943 -0.053111555 -0.20947359 -12.45436 0 616600 -12.45436 -12.45436 0.12295675 -0.067624212 0.1392931 0.29720135 -12.45436 0 616700 -12.454361 -12.454361 -0.0012895112 -0.0009964211 -4.4124454e-05 -0.002827988 -12.454361 0 616800 -12.454361 -12.454361 0.00052285288 0.00053981603 0.00071181803 0.00031692459 -12.454361 0 616900 -12.454361 -12.454361 -8.9111164e-06 -3.2144224e-06 -3.0437323e-05 6.918396e-06 -12.454361 0 617000 -12.454361 -12.454361 -4.0536694e-05 -3.8283576e-05 -9.5459873e-05 1.2133367e-05 -12.454361 0 617100 -12.454361 -12.454361 2.6125861e-06 1.1325757e-05 2.8209172e-06 -6.3089156e-06 -12.454361 0 617200 -12.454361 -12.454361 -4.0022764e-07 -4.0778618e-07 -1.2710727e-06 4.78176e-07 -12.454361 0 617204 -12.454361 -12.454361 2.976659e-07 -1.108578e-06 -1.8581965e-06 3.8597722e-06 -12.454361 0 Loop time of 2.37083 on 1 procs for 996 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 = -12.4539738189 -12.4543605669 -12.4543605669 Force two-norm initial, final = 0.0814835 1.46722e-08 Force max component initial, final = 0.0794614 1.26842e-08 Final line search alpha, max atom move = 1 1.26842e-08 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2301 | 2.2301 | 2.2301 | 0.0 | 94.06 Neigh | 0.016344 | 0.016344 | 0.016344 | 0.0 | 0.69 Comm | 0.026949 | 0.026949 | 0.026949 | 0.0 | 1.14 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.05 Other | | 0.0961 | | | 4.05 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 617204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617204 -12.459958 -12.459958 -9.3409286 1.8560898 -0.75124976 -29.127626 -12.459958 0 617300 -12.460506 -12.460506 0.44054438 -0.080243432 1.7866228 -0.38474618 -12.460506 0 617400 -12.46051 -12.46051 0.021530437 0.16515474 -0.067138736 -0.03342469 -12.46051 0 617500 -12.460511 -12.460511 -0.048167843 -0.025667698 -0.023631857 -0.095203974 -12.460511 0 617600 -12.460511 -12.460511 -0.010626576 -0.011366489 -0.010927873 -0.0095853664 -12.460511 0 617700 -12.460511 -12.460511 0.00073637288 -0.008013696 -0.002975087 0.013197902 -12.460511 0 617800 -12.460511 -12.460511 0.0020199357 0.0010746229 0.001907997 0.0030771873 -12.460511 0 617900 -12.460511 -12.460511 0.00016561788 0.00032969745 0.00070366055 -0.00053650436 -12.460511 0 617931 -12.460511 -12.460511 -0.00016857182 -0.00018136501 -0.00021720845 -0.000107142 -12.460511 0 Loop time of 2.11492 on 1 procs for 727 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 = -12.4599575411 -12.4605107023 -12.4605107023 Force two-norm initial, final = 0.0976423 1.02402e-06 Force max component initial, final = 0.0956851 7.13258e-07 Final line search alpha, max atom move = 1 7.13258e-07 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9874 | 1.9874 | 1.9874 | 0.0 | 93.97 Neigh | 0.029259 | 0.029259 | 0.029259 | 0.0 | 1.38 Comm | 0.019951 | 0.019951 | 0.019951 | 0.0 | 0.94 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.04 Other | | 0.07718 | | | 3.65 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 34 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 : 617931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617931 -12.466943 -12.466943 -10.936269 1.3054052 -0.59043597 -33.523775 -12.466943 0 618000 -12.467653 -12.467653 -0.39700405 -0.29117018 -0.75206207 -0.14777989 -12.467653 0 618100 -12.467671 -12.467671 0.50778592 0.83319915 0.12955758 0.56060104 -12.467671 0 618200 -12.467672 -12.467672 -0.12775947 -0.15156183 -0.062829403 -0.16888719 -12.467672 0 618300 -12.467672 -12.467672 0.0028891459 0.0051812073 0.0056385417 -0.0021523112 -12.467672 0 618400 -12.467672 -12.467672 0.005047107 0.024294352 0.011871158 -0.021024189 -12.467672 0 618500 -12.467672 -12.467672 0.012072824 0.015445877 0.0096362868 0.011136308 -12.467672 0 618600 -12.467672 -12.467672 0.0015724647 0.0060397375 -0.0031392797 0.0018169363 -12.467672 0 618700 -12.467672 -12.467672 0.00064162606 -0.00077250158 0.0024117636 0.00028561614 -12.467672 0 618800 -12.467672 -12.467672 4.3998635e-05 0.00024975967 0.00033390645 -0.00045167021 -12.467672 0 618900 -12.467672 -12.467672 -3.7277298e-07 5.2519355e-06 -3.6895784e-06 -2.6806761e-06 -12.467672 0 618942 -12.467672 -12.467672 -1.4647164e-06 2.55617e-06 -4.8465513e-06 -2.1037679e-06 -12.467672 0 Loop time of 2.33578 on 1 procs for 1011 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 = -12.4669427864 -12.4676717391 -12.4676717391 Force two-norm initial, final = 0.112133 1.93424e-08 Force max component initial, final = 0.110078 1.59069e-08 Final line search alpha, max atom move = 1 1.59069e-08 Iterations, force evaluations = 1011 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2087 | 2.2087 | 2.2087 | 0.0 | 94.56 Neigh | 0.011148 | 0.011148 | 0.011148 | 0.0 | 0.48 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 1.17 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.05 Other | | 0.08712 | | | 3.73 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618942 -12.474929 -12.474929 -11.366937 1.2998661 -0.67370769 -34.72697 -12.474929 0 619000 -12.475729 -12.475729 -2.0833844 1.5291526 -1.5875291 -6.1917766 -12.475729 0 619100 -12.475768 -12.475768 -0.095078782 0.079750425 0.38878071 -0.75376748 -12.475768 0 619200 -12.47577 -12.47577 -0.16295257 -0.69550625 0.036053969 0.17059458 -12.47577 0 619300 -12.47577 -12.47577 -0.0088499987 0.0061484706 -0.033110184 0.00041171713 -12.47577 0 619400 -12.47577 -12.47577 -0.010901679 -0.0065388724 0.0092247899 -0.035390955 -12.47577 0 619500 -12.47577 -12.47577 -0.00029296837 0.0063635183 -0.0020863952 -0.0051560283 -12.47577 0 619600 -12.47577 -12.47577 -1.5155273e-05 -3.8230981e-05 -2.6576013e-05 1.9341175e-05 -12.47577 0 619648 -12.47577 -12.47577 -9.9755234e-09 -1.42559e-07 2.4380726e-07 -1.3117484e-07 -12.47577 0 Loop time of 1.90872 on 1 procs for 706 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.474928582 -12.4757703103 -12.4757703103 Force two-norm initial, final = 0.116325 2.18826e-08 Force max component initial, final = 0.113972 4.52011e-09 Final line search alpha, max atom move = 0.5 2.26005e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7567 | 1.7567 | 1.7567 | 0.0 | 92.04 Neigh | 0.02183 | 0.02183 | 0.02183 | 0.0 | 1.14 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 1.07 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.05 Other | | 0.1088 | | | 5.70 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 619648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619648 -12.483577 -12.483577 -13.367897 -0.91400923 -1.167689 -38.021994 -12.483577 0 619700 -12.484506 -12.484506 -0.26841333 -0.086808284 -0.095304882 -0.62312683 -12.484506 0 619800 -12.484553 -12.484553 0.06258079 0.13601863 -0.090555345 0.14227909 -12.484553 0 619900 -12.484554 -12.484554 0.012917872 0.074080163 -0.065441131 0.030114582 -12.484554 0 620000 -12.484554 -12.484554 -0.013107513 0.017052572 -0.012995451 -0.043379658 -12.484554 0 620100 -12.484554 -12.484554 0.010774828 0.022815222 0.011375831 -0.0018665677 -12.484554 0 620200 -12.484554 -12.484554 0.00021274188 0.0011463051 0.013876196 -0.014384276 -12.484554 0 620300 -12.484554 -12.484554 -0.0019369807 0.00018873625 -0.00073117203 -0.0052685063 -12.484554 0 620400 -12.484554 -12.484554 -0.00015323746 -0.00022314723 -0.00026146075 2.4895589e-05 -12.484554 0 620500 -12.484554 -12.484554 1.8118006e-05 0.00010312856 0.00010033098 -0.00014910552 -12.484554 0 620600 -12.484554 -12.484554 1.1589273e-05 -3.6420501e-06 5.9711799e-07 3.7812751e-05 -12.484554 0 620700 -12.484554 -12.484554 -8.078537e-06 -6.3090309e-06 -7.0557657e-06 -1.0870814e-05 -12.484554 0 620710 -12.484554 -12.484554 1.5578443e-09 8.1019043e-07 -1.194071e-07 -6.8610981e-07 -12.484554 0 Loop time of 2.66218 on 1 procs for 1062 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.483576801 -12.4845543525 -12.4845543525 Force two-norm initial, final = 0.127157 7.19602e-09 Force max component initial, final = 0.124723 2.65588e-09 Final line search alpha, max atom move = 0.5 1.32794e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4857 | 2.4857 | 2.4857 | 0.0 | 93.37 Neigh | 0.025199 | 0.025199 | 0.025199 | 0.0 | 0.95 Comm | 0.029884 | 0.029884 | 0.029884 | 0.0 | 1.12 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.05 Other | | 0.1198 | | | 4.50 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 620710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620710 -12.492482 -12.492482 -12.663106 -1.5823972 -0.057089803 -36.349831 -12.492482 0 620800 -12.493393 -12.493393 0.53246422 0.33417113 0.90711738 0.35610416 -12.493393 0 620900 -12.493407 -12.493407 -0.07052368 -0.23618225 0.050685281 -0.026074069 -12.493407 0 621000 -12.493407 -12.493407 0.0053721214 -0.054912924 0.044122626 0.026906662 -12.493407 0 621100 -12.493407 -12.493407 0.0015396103 0.00019343079 0.0021586108 0.0022667893 -12.493407 0 621200 -12.493407 -12.493407 0.00022119685 -0.00042928639 0.00089088811 0.00020198885 -12.493407 0 621300 -12.493407 -12.493407 8.2596509e-05 0.00012183086 0.00017208298 -4.6124312e-05 -12.493407 0 621400 -12.493407 -12.493407 2.5863888e-06 5.4653724e-06 -1.6756821e-06 3.9694761e-06 -12.493407 0 621416 -12.493407 -12.493407 -3.3779032e-10 -5.2919977e-08 4.2343472e-08 9.5631337e-09 -12.493407 0 Loop time of 2.0219 on 1 procs for 706 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4924819685 -12.4934073215 -12.4934073215 Force two-norm initial, final = 0.121671 2.90446e-09 Force max component initial, final = 0.119169 5.6152e-10 Final line search alpha, max atom move = 0.5 2.8076e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8745 | 1.8745 | 1.8745 | 0.0 | 92.71 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.88 Comm | 0.046933 | 0.046933 | 0.046933 | 0.0 | 2.32 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.04 Other | | 0.08159 | | | 4.04 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 621416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621416 -12.500624 -12.500624 -11.092584 -2.1269428 0.88314711 -32.033955 -12.500624 0 621500 -12.501338 -12.501338 -1.8165082 -1.4561679 -3.3677221 -0.62563455 -12.501338 0 621600 -12.501345 -12.501345 0.011088943 0.030588448 0.0069669523 -0.0042885709 -12.501345 0 621700 -12.501345 -12.501345 0.0010908853 -0.00067861182 0.0028196812 0.0011315865 -12.501345 0 621800 -12.501345 -12.501345 0.0078816492 0.0099492457 0.0085188229 0.0051768789 -12.501345 0 621900 -12.501345 -12.501345 -0.0012421584 0.00022589036 -0.00094118574 -0.0030111798 -12.501345 0 622000 -12.501345 -12.501345 -0.0004267275 -0.0030500654 -0.00099570735 0.0027655903 -12.501345 0 622100 -12.501345 -12.501345 0.0023575649 0.0029411868 0.001916742 0.0022147658 -12.501345 0 622200 -12.501345 -12.501345 0.00016790816 0.00012371036 0.00022226286 0.00015775125 -12.501345 0 622300 -12.501345 -12.501345 1.6196287e-05 2.3421571e-06 3.6621685e-05 9.62502e-06 -12.501345 0 622365 -12.501345 -12.501345 1.0132651e-05 -1.0320892e-05 2.4305198e-05 1.6413647e-05 -12.501345 0 Loop time of 2.14541 on 1 procs for 949 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 = -12.5006237149 -12.5013452684 -12.5013452684 Force two-norm initial, final = 0.107401 1.0221e-07 Force max component initial, final = 0.104965 7.96065e-08 Final line search alpha, max atom move = 1 7.96065e-08 Iterations, force evaluations = 949 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0057 | 2.0057 | 2.0057 | 0.0 | 93.49 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 0.70 Comm | 0.023242 | 0.023242 | 0.023242 | 0.0 | 1.08 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.05 Other | | 0.1001 | | | 4.67 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 622365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622365 -12.506826 -12.506826 -8.0133061 -2.8500453 2.295024 -23.484897 -12.506826 0 622400 -12.507181 -12.507181 -7.4931159 -4.4664778 -6.4515224 -11.561348 -12.507181 0 622500 -12.507209 -12.507209 -0.081157882 -0.085736048 -0.074974965 -0.082762632 -12.507209 0 622600 -12.507209 -12.507209 0.015881426 -0.0076822631 -0.063175394 0.11850194 -12.507209 0 622700 -12.507209 -12.507209 0.080091352 0.11736935 0.076411508 0.046493198 -12.507209 0 622800 -12.507209 -12.507209 -0.017358055 -0.013066837 -0.030816675 -0.0081906522 -12.507209 0 622900 -12.507209 -12.507209 9.0211414e-05 0.00016979119 -1.1221568e-05 0.00011206462 -12.507209 0 623000 -12.507209 -12.507209 2.7481312e-05 0.00015205636 -5.6494569e-05 -1.3117854e-05 -12.507209 0 623100 -12.507209 -12.507209 -3.2086647e-06 -1.2361556e-05 -2.2280987e-06 4.9636608e-06 -12.507209 0 623200 -12.507209 -12.507209 1.6215458e-08 2.7103696e-08 3.8457314e-08 -1.6914637e-08 -12.507209 0 623300 -12.507209 -12.507209 -9.5143949e-08 -7.0015261e-08 -1.865727e-07 -2.8843881e-08 -12.507209 0 623400 -12.507209 -12.507209 1.7717148e-09 1.3360675e-09 2.1344938e-09 1.8445831e-09 -12.507209 0 623466 -12.507209 -12.507209 -2.3458759e-11 -8.0242234e-11 -4.8389934e-11 5.8255889e-11 -12.507209 0 Loop time of 2.91592 on 1 procs for 1101 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 = -12.5068257816 -12.5072090297 -12.5072090297 Force two-norm initial, final = 0.0794616 4.75658e-13 Force max component initial, final = 0.0769192 2.62725e-13 Final line search alpha, max atom move = 1 2.62725e-13 Iterations, force evaluations = 1101 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7792 | 2.7792 | 2.7792 | 0.0 | 95.31 Neigh | 0.009568 | 0.009568 | 0.009568 | 0.0 | 0.33 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 0.91 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.04 Other | | 0.0992 | | | 3.40 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 623466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623466 -12.509904 -12.509904 -4.1190932 -4.9638159 3.791241 -11.184705 -12.509904 0 623500 -12.509983 -12.509983 -0.88981718 -1.0660856 -2.3687468 0.76538086 -12.509983 0 623600 -12.509989 -12.509989 0.0095718437 -0.013541163 -0.032776963 0.075033658 -12.509989 0 623700 -12.509989 -12.509989 0.040584691 0.05481546 0.047405403 0.019533211 -12.509989 0 623800 -12.509989 -12.509989 0.0045226141 0.0039199548 -0.014647229 0.024295117 -12.509989 0 623900 -12.509989 -12.509989 -0.013153708 -0.010382436 -0.021596835 -0.0074818529 -12.509989 0 624000 -12.509989 -12.509989 -0.015234133 -0.010662202 -0.01613392 -0.018906278 -12.509989 0 624100 -12.509989 -12.509989 -0.0074020755 -0.019339202 -0.013291842 0.010424817 -12.509989 0 624200 -12.509989 -12.509989 -0.0021705151 -0.0093445894 0.0012596595 0.0015733846 -12.509989 0 624300 -12.509989 -12.509989 -5.2995227e-06 -2.5647614e-05 6.8287029e-05 -5.8537983e-05 -12.509989 0 624327 -12.509989 -12.509989 -6.8728104e-06 -1.998498e-05 -2.2991994e-06 1.6657485e-06 -12.509989 0 Loop time of 2.26278 on 1 procs for 861 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 = -12.509903774 -12.5099888574 -12.5099888574 Force two-norm initial, final = 0.0426385 8.79588e-08 Force max component initial, final = 0.0366219 6.54314e-08 Final line search alpha, max atom move = 1 6.54314e-08 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1579 | 2.1579 | 2.1579 | 0.0 | 95.37 Neigh | 0.0043228 | 0.0043228 | 0.0043228 | 0.0 | 0.19 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 1.03 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.05 Other | | 0.07571 | | | 3.35 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 624327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624327 -12.509381 -12.509381 0.83371056 -5.8507595 5.3690638 2.9828274 -12.509381 0 624400 -12.509389 -12.509389 -0.022460007 -0.028886762 -0.029214226 -0.0092790334 -12.509389 0 624500 -12.509389 -12.509389 0.0085929967 0.0017628375 0.012471159 0.011544994 -12.509389 0 624600 -12.509389 -12.509389 -0.0022957136 -0.002908887 0.00013911226 -0.0041173661 -12.509389 0 624700 -12.509389 -12.509389 0.0011378318 0.00083889499 0.00017993283 0.0023946677 -12.509389 0 624800 -12.509389 -12.509389 0.00017920407 0.00029796058 0.00038670915 -0.00014705751 -12.509389 0 624900 -12.509389 -12.509389 -4.8548901e-07 -3.5195202e-07 2.1832869e-08 -1.1263479e-06 -12.509389 0 625000 -12.509389 -12.509389 -1.9389548e-08 -3.0821041e-08 -4.0666912e-08 1.3319309e-08 -12.509389 0 625034 -12.509389 -12.509389 -1.3308339e-10 2.464329e-12 -2.129547e-10 -1.8875978e-10 -12.509389 0 Loop time of 1.81011 on 1 procs for 707 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5093805172 -12.5093889782 -12.5093889782 Force two-norm initial, final = 0.0278474 2.85371e-12 Force max component initial, final = 0.0191543 6.97102e-13 Final line search alpha, max atom move = 0.5 3.48551e-13 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.733 | 1.733 | 1.733 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.05 Other | | 0.05826 | | | 3.22 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 625034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625034 -12.505857 -12.505857 5.2289427 -6.176887 6.4476322 15.416083 -12.505857 0 625100 -12.505997 -12.505997 0.31743426 0.070764537 0.65814191 0.22339634 -12.505997 0 625200 -12.506003 -12.506003 -0.16601642 0.16415437 -0.52371954 -0.1384841 -12.506003 0 625300 -12.506004 -12.506004 -0.089762571 -0.30939281 0.10758849 -0.067483394 -12.506004 0 625400 -12.506006 -12.506006 -0.15790602 -0.0073856496 -0.76414566 0.29781324 -12.506006 0 625500 -12.506007 -12.506007 -0.0096166622 0.00088521415 -0.011543132 -0.018192068 -12.506007 0 625600 -12.506007 -12.506007 -0.0026699249 -0.0063175755 -0.0039305614 0.0022383621 -12.506007 0 625700 -12.506007 -12.506007 -0.0050084646 -0.014513644 -0.0039404294 0.0034286795 -12.506007 0 625800 -12.506007 -12.506007 0.0020796938 0.0025466648 0.0038129214 -0.00012050486 -12.506007 0 625900 -12.506007 -12.506007 9.9547576e-05 -0.00010131536 -2.1221882e-05 0.00042117997 -12.506007 0 625913 -12.506007 -12.506007 -0.00012354271 0.00053759161 0.00012609359 -0.0010343133 -12.506007 0 Loop time of 2.55768 on 1 procs for 879 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 = -12.5058569266 -12.5060067111 -12.5060067111 Force two-norm initial, final = 0.0592833 3.94032e-06 Force max component initial, final = 0.0504708 3.38606e-06 Final line search alpha, max atom move = 1 3.38606e-06 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4205 | 2.4205 | 2.4205 | 0.0 | 94.64 Neigh | 0.0044277 | 0.0044277 | 0.0044277 | 0.0 | 0.17 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.96 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.05 Other | | 0.1068 | | | 4.18 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 625913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625913 -12.500601 -12.500601 8.4468714 -5.1346119 6.7968231 23.678403 -12.500601 0 626000 -12.500934 -12.500934 0.061161659 0.073241003 0.041705425 0.068538547 -12.500934 0 626100 -12.500935 -12.500935 -0.023139648 -0.050555824 -0.01930392 0.00044080046 -12.500935 0 626200 -12.500935 -12.500935 -0.0026131621 -0.017563991 0.004559923 0.005164582 -12.500935 0 626300 -12.500935 -12.500935 -0.0096417943 -0.013481722 -0.016268752 0.00082509147 -12.500935 0 626400 -12.500935 -12.500935 -0.0026136378 -0.002625767 -0.003005926 -0.0022092203 -12.500935 0 626500 -12.500935 -12.500935 -0.00033459302 -0.00027405044 -0.00023481453 -0.00049491409 -12.500935 0 626600 -12.500935 -12.500935 -0.00027273168 -0.00017613041 -0.00014058665 -0.00050147799 -12.500935 0 626700 -12.500935 -12.500935 -0.00012988807 -0.00014008244 -0.0002101644 -3.941738e-05 -12.500935 0 626730 -12.500935 -12.500935 7.394157e-05 7.8147974e-05 0.00012407351 1.9603226e-05 -12.500935 0 Loop time of 2.43625 on 1 procs for 817 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 = -12.5006007055 -12.5009347404 -12.5009347404 Force two-norm initial, final = 0.083977 4.86168e-07 Force max component initial, final = 0.0775343 4.06344e-07 Final line search alpha, max atom move = 1 4.06344e-07 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3118 | 2.3118 | 2.3118 | 0.0 | 94.89 Neigh | 0.0095518 | 0.0095518 | 0.0095518 | 0.0 | 0.39 Comm | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.04 Other | | 0.09151 | | | 3.76 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 626730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626730 -12.494815 -12.494815 9.295192 -5.5812172 6.4848359 26.981957 -12.494815 0 626800 -12.495218 -12.495218 3.5799088 5.2589024 0.59860357 4.8822205 -12.495218 0 626900 -12.495236 -12.495236 0.021992725 -0.10748817 -0.089756621 0.26322297 -12.495236 0 627000 -12.495236 -12.495236 0.036848801 -0.037691308 -0.038523523 0.18676123 -12.495236 0 627100 -12.495237 -12.495237 -0.015209015 0.0068162033 -0.029513605 -0.022929642 -12.495237 0 627200 -12.495237 -12.495237 -0.0011766065 -0.00016425885 4.5564495e-06 -0.0033701172 -12.495237 0 627300 -12.495237 -12.495237 -0.0034698862 -0.006388737 -0.0039057575 -0.00011516403 -12.495237 0 627400 -12.495237 -12.495237 -0.0029688579 -0.0060906421 -0.0050710608 0.0022551291 -12.495237 0 627500 -12.495237 -12.495237 -0.003407516 -0.0037833182 -0.0030473126 -0.0033919173 -12.495237 0 627574 -12.495237 -12.495237 -1.600927e-06 -8.6263636e-06 5.9647849e-06 -2.1412022e-06 -12.495237 0 Loop time of 1.71695 on 1 procs for 844 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4948152856 -12.4952365227 -12.4952365227 Force two-norm initial, final = 0.0945026 5.90453e-08 Force max component initial, final = 0.0883765 2.82678e-08 Final line search alpha, max atom move = 0.5 1.41339e-08 Iterations, force evaluations = 844 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6042 | 1.6042 | 1.6042 | 0.0 | 93.43 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 0.64 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 1.20 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.08009 | | | 4.66 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 627574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627574 -12.489233 -12.489233 9.2004704 -4.8866788 5.7655024 26.722588 -12.489233 0 627600 -12.489594 -12.489594 0.36008102 0.85951489 -0.26695846 0.48768663 -12.489594 0 627700 -12.489639 -12.489639 0.015597013 -0.092786449 0.061198535 0.078378953 -12.489639 0 627800 -12.48964 -12.48964 0.019885576 -0.017499343 0.12468789 -0.047531814 -12.48964 0 627900 -12.48964 -12.48964 -0.0011852644 0.012407647 -0.0031970194 -0.012766421 -12.48964 0 628000 -12.48964 -12.48964 -6.6475821e-06 9.1698932e-06 -5.0888026e-06 -2.4023837e-05 -12.48964 0 628100 -12.48964 -12.48964 -1.6910342e-07 -1.0507672e-07 -1.5266372e-07 -2.4956983e-07 -12.48964 0 628200 -12.48964 -12.48964 -6.8233411e-10 -7.1971385e-10 -4.378325e-10 -8.8945599e-10 -12.48964 0 628206 -12.48964 -12.48964 -2.7215345e-10 9.3891457e-10 -4.7242494e-10 -1.28295e-09 -12.48964 0 Loop time of 1.59435 on 1 procs for 632 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 = -12.489233264 -12.4896397454 -12.4896397454 Force two-norm initial, final = 0.0927428 5.71577e-12 Force max component initial, final = 0.0875544 4.20329e-12 Final line search alpha, max atom move = 1 4.20329e-12 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 93.47 Neigh | 0.009176 | 0.009176 | 0.009176 | 0.0 | 0.58 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 1.04 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.05 Other | | 0.07749 | | | 4.86 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 628206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628206 -12.484288 -12.484288 7.9277241 -4.6826679 4.5407615 23.925079 -12.484288 0 628300 -12.484613 -12.484613 0.060655903 0.22913269 -0.12682495 0.07965997 -12.484613 0 628400 -12.484614 -12.484614 0.0078538249 0.03578187 -0.0050727897 -0.0071476052 -12.484614 0 628500 -12.484614 -12.484614 0.040025039 0.011063039 -0.085490769 0.19450285 -12.484614 0 628600 -12.484614 -12.484614 0.0060191093 0.0038583337 0.010035528 0.004163466 -12.484614 0 628700 -12.484614 -12.484614 0.0016898178 0.0017486923 0.0013375257 0.0019832354 -12.484614 0 628800 -12.484614 -12.484614 0.001456543 0.0010492873 0.00011795891 0.0032023827 -12.484614 0 628900 -12.484614 -12.484614 0.0044694067 0.00087255247 0.0040367007 0.008498967 -12.484614 0 628995 -12.484614 -12.484614 -0.00014011416 0.00036901452 0.00014343839 -0.0009327954 -12.484614 0 Loop time of 1.82859 on 1 procs for 789 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4842876498 -12.4846137527 -12.4846137527 Force two-norm initial, final = 0.0828198 3.43096e-06 Force max component initial, final = 0.0784136 3.0571e-06 Final line search alpha, max atom move = 1 3.0571e-06 Iterations, force evaluations = 789 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 93.50 Neigh | 0.0071163 | 0.0071163 | 0.0071163 | 0.0 | 0.39 Comm | 0.019192 | 0.019192 | 0.019192 | 0.0 | 1.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.0916 | | | 5.01 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 628995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628995 -12.480224 -12.480224 6.5073289 -3.863513 3.52672 19.85878 -12.480224 0 629000 -12.480345 -12.480345 -24.672849 -30.754563 -26.10111 -17.162872 -12.480345 0 629100 -12.480446 -12.480446 -0.11207625 0.33043877 -1.0052357 0.33856815 -12.480446 0 629200 -12.480447 -12.480447 0.0029133834 -0.0034338607 0.012045628 0.0001283824 -12.480447 0 629300 -12.480447 -12.480447 -0.0017440232 0.00149428 -0.0077166742 0.00099032462 -12.480447 0 629400 -12.480447 -12.480447 1.8144489e-05 -4.259829e-05 7.5823617e-05 2.120814e-05 -12.480447 0 629475 -12.480447 -12.480447 4.1597674e-07 -8.4269616e-06 2.2757936e-05 -1.3083044e-05 -12.480447 0 Loop time of 1.0735 on 1 procs for 480 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 = -12.4802236784 -12.4804473234 -12.4804473234 Force two-norm initial, final = 0.0685885 1.00242e-07 Force max component initial, final = 0.0651057 7.4626e-08 Final line search alpha, max atom move = 1 7.4626e-08 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 94.54 Neigh | 0.0089614 | 0.0089614 | 0.0089614 | 0.0 | 0.83 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 1.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.03692 | | | 3.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 629475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629475 -12.477126 -12.477126 5.5475678 -1.995556 3.2740834 15.364176 -12.477126 0 629500 -12.477245 -12.477245 0.34295133 0.41595899 0.29586342 0.3170316 -12.477245 0 629600 -12.477258 -12.477258 -0.30234619 -0.21604911 -0.17098005 -0.52000942 -12.477258 0 629700 -12.477259 -12.477259 0.079778266 0.14364623 0.13627002 -0.04058145 -12.477259 0 629800 -12.47726 -12.47726 0.03611905 -0.082405843 0.10313438 0.087628608 -12.47726 0 629900 -12.47726 -12.47726 -0.014824977 -0.02926611 -0.006644613 -0.0085642074 -12.47726 0 630000 -12.47726 -12.47726 -0.001569237 -0.0016231656 -0.0032824431 0.0001978977 -12.47726 0 630040 -12.47726 -12.47726 -7.6884177e-06 -6.5456088e-05 -4.905974e-05 9.1450575e-05 -12.47726 0 Loop time of 1.80109 on 1 procs for 565 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 = -12.4771255556 -12.4772601534 -12.4772601534 Force two-norm initial, final = 0.0528915 8.91485e-07 Force max component initial, final = 0.0503825 2.99886e-07 Final line search alpha, max atom move = 1 2.99886e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 92.89 Neigh | 0.0053599 | 0.0053599 | 0.0053599 | 0.0 | 0.30 Comm | 0.027686 | 0.027686 | 0.027686 | 0.0 | 1.54 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.016427 | 0.016427 | 0.016427 | 0.0 | 0.91 Other | | 0.07854 | | | 4.36 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 630040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630040 -12.475051 -12.475051 4.146934 -0.96002625 2.2880576 11.112771 -12.475051 0 630100 -12.475116 -12.475116 0.01354737 0.017282744 0.0076350513 0.015724313 -12.475116 0 630200 -12.475117 -12.475117 5.1457233e-05 0.014325111 -0.0021620571 -0.012008682 -12.475117 0 630300 -12.475117 -12.475117 0.0010855101 0.001388418 0.0013561935 0.00051191881 -12.475117 0 630395 -12.475117 -12.475117 1.284067e-07 1.4157381e-06 2.0061395e-07 -1.231132e-06 -12.475117 0 Loop time of 0.985698 on 1 procs for 355 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.475051146 -12.4751167037 -12.4751167037 Force two-norm initial, final = 0.0379532 1.35016e-07 Force max component initial, final = 0.0364488 3.16915e-08 Final line search alpha, max atom move = 0.5 1.58457e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89717 | 0.89717 | 0.89717 | 0.0 | 91.02 Neigh | 0.0043151 | 0.0043151 | 0.0043151 | 0.0 | 0.44 Comm | 0.011285 | 0.011285 | 0.011285 | 0.0 | 1.14 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.07237 | | | 7.34 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 630395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630395 -12.474042 -12.474042 1.3543697 -1.1117968 1.0665497 4.1083562 -12.474042 0 630400 -12.474051 -12.474051 -2.9693026 -3.2322047 -0.15672506 -5.518978 -12.474051 0 630500 -12.474054 -12.474054 -0.11384694 0.12128814 -0.21740625 -0.24542271 -12.474054 0 630600 -12.474055 -12.474055 -0.0039966002 0.088638319 -0.023378954 -0.077249166 -12.474055 0 630700 -12.474055 -12.474055 0.033559333 0.065734323 0.021901557 0.013042118 -12.474055 0 630800 -12.474055 -12.474055 -0.0043839357 -0.0038522092 0.0041819214 -0.013481519 -12.474055 0 630900 -12.474055 -12.474055 0.0054777153 0.0034110731 0.0081652949 0.0048567777 -12.474055 0 631000 -12.474055 -12.474055 -0.0022722752 -0.0029532228 -0.0051283357 0.001264733 -12.474055 0 631100 -12.474055 -12.474055 -0.00044307687 -0.00037463595 -0.00038066221 -0.00057393245 -12.474055 0 631200 -12.474055 -12.474055 -0.00014955422 -0.00010742464 -0.00039325117 5.2013147e-05 -12.474055 0 631300 -12.474055 -12.474055 -5.613066e-07 3.715781e-06 4.01816e-06 -9.4178608e-06 -12.474055 0 631320 -12.474055 -12.474055 -3.559671e-07 -2.1405431e-07 -7.9077819e-07 -6.3068799e-08 -12.474055 0 Loop time of 2.45542 on 1 procs for 925 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 = -12.4740424531 -12.474054773 -12.474054773 Force two-norm initial, final = 0.0147307 3.84131e-09 Force max component initial, final = 0.0134771 2.59418e-09 Final line search alpha, max atom move = 1 2.59418e-09 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3335 | 2.3335 | 2.3335 | 0.0 | 95.04 Neigh | 0.0020418 | 0.0020418 | 0.0020418 | 0.0 | 0.08 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 0.99 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.05 Other | | 0.09429 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 631320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631320 -12.474066 -12.474066 -0.038583562 0.044580415 -0.014405037 -0.14592606 -12.474066 0 631400 -12.474066 -12.474066 0.0092306021 0.0013928487 0.010562857 0.015736101 -12.474066 0 631500 -12.474066 -12.474066 -9.7049456e-05 -0.0001729287 -7.0992834e-05 -4.7226832e-05 -12.474066 0 631509 -12.474066 -12.474066 0.00012031179 0.00011344051 0.00023646691 1.1027957e-05 -12.474066 0 Loop time of 0.375763 on 1 procs for 189 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4740656412 -12.4740656547 -12.4740656547 Force two-norm initial, final = 0.000512385 9.10143e-07 Force max component initial, final = 0.000478724 7.7575e-07 Final line search alpha, max atom move = 1 7.7575e-07 Iterations, force evaluations = 189 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3558 | 0.3558 | 0.3558 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046909 | 0.0046909 | 0.0046909 | 0.0 | 1.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.05 Other | | 0.01502 | | | 4.00 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 631509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631509 -12.475108 -12.475108 -2.0532571 0.71138134 -1.6546682 -5.2164846 -12.475108 0 631600 -12.475125 -12.475125 0.029822375 0.040275481 -0.10265912 0.15185077 -12.475125 0 631700 -12.475125 -12.475125 0.0021845324 0.00063938729 0.0044562967 0.0014579131 -12.475125 0 631800 -12.475125 -12.475125 -8.9184384e-05 -0.00011055713 -0.00024927752 9.22815e-05 -12.475125 0 631864 -12.475125 -12.475125 -1.8340004e-08 6.2166434e-08 8.4956586e-07 -9.6675231e-07 -12.475125 0 Loop time of 0.743364 on 1 procs for 355 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4751081904 -12.4751248613 -12.4751248613 Force two-norm initial, final = 0.0184212 7.89541e-08 Force max component initial, final = 0.0171131 2.31078e-08 Final line search alpha, max atom move = 0.5 1.15539e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70666 | 0.70666 | 0.70666 | 0.0 | 95.06 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.14 Comm | 0.0084064 | 0.0084064 | 0.0084064 | 0.0 | 1.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.05 Other | | 0.02686 | | | 3.61 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 631864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631864 -12.477152 -12.477152 -3.318861 1.5853014 -1.7212764 -9.8206081 -12.477152 0 631900 -12.477208 -12.477208 -0.073507611 -0.21271242 0.38908938 -0.39689979 -12.477208 0 632000 -12.477212 -12.477212 -9.8573869e-05 -0.0041493125 0.013697037 -0.0098434457 -12.477212 0 632100 -12.477212 -12.477212 0.00012401714 -0.0010360843 0.001384301 2.3834713e-05 -12.477212 0 632172 -12.477212 -12.477212 4.4371946e-07 -0.00010576739 8.0523425e-05 2.6575119e-05 -12.477212 0 Loop time of 0.590022 on 1 procs for 308 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 = -12.4771518159 -12.4772118965 -12.4772118965 Force two-norm initial, final = 0.033732 4.94741e-07 Force max component initial, final = 0.0322148 3.46897e-07 Final line search alpha, max atom move = 1 3.46897e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55475 | 0.55475 | 0.55475 | 0.0 | 94.02 Neigh | 0.0045376 | 0.0045376 | 0.0045376 | 0.0 | 0.77 Comm | 0.0078075 | 0.0078075 | 0.0078075 | 0.0 | 1.32 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.06 Other | | 0.02253 | | | 3.82 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632172 -12.480185 -12.480185 -5.1716014 1.8756421 -3.0082956 -14.382151 -12.480185 0 632200 -12.480304 -12.480304 -0.56846458 -0.015577286 -0.96282643 -0.72699003 -12.480304 0 632300 -12.480316 -12.480316 0.01184889 0.062205558 0.0070209015 -0.033679789 -12.480316 0 632400 -12.480316 -12.480316 0.048798738 -0.0083863561 0.068115324 0.086667247 -12.480316 0 632500 -12.480316 -12.480316 -0.0020514247 -0.0016403838 -0.0025504797 -0.0019634107 -12.480316 0 632600 -12.480316 -12.480316 -5.3383957e-05 0.00010428266 8.6003489e-05 -0.00035043802 -12.480316 0 632611 -12.480316 -12.480316 1.421281e-06 -4.2584605e-06 -4.0425682e-07 8.9265604e-06 -12.480316 0 Loop time of 1.03062 on 1 procs for 439 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 = -12.480184705 -12.4803161477 -12.4803161477 Force two-norm initial, final = 0.0494895 4.75433e-08 Force max component initial, final = 0.0471717 2.92782e-08 Final line search alpha, max atom move = 1 2.92782e-08 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9605 | 0.9605 | 0.9605 | 0.0 | 93.20 Neigh | 0.021824 | 0.021824 | 0.021824 | 0.0 | 2.12 Comm | 0.012042 | 0.012042 | 0.012042 | 0.0 | 1.17 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.05 Other | | 0.0356 | | | 3.45 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 632611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632611 -12.484208 -12.484208 -4.5305684 4.6018406 -1.9741514 -16.219395 -12.484208 0 632700 -12.484395 -12.484395 0.11819126 0.33392661 -0.093354914 0.11400208 -12.484395 0 632800 -12.484398 -12.484398 -0.060674648 -0.027863632 0.14883935 -0.30299966 -12.484398 0 632900 -12.484399 -12.484399 -0.017309504 0.057552883 -0.02607177 -0.083409624 -12.484399 0 633000 -12.484399 -12.484399 0.0022687462 0.013755626 0.011709235 -0.018658623 -12.484399 0 633100 -12.484399 -12.484399 3.1276657e-05 0.00043866485 0.00041975277 -0.00076458765 -12.484399 0 633200 -12.484399 -12.484399 -0.00027452092 0.00069733725 -0.00067237222 -0.0008485278 -12.484399 0 633300 -12.484399 -12.484399 -1.0077864e-05 -5.3959057e-06 -9.3673111e-07 -2.3900954e-05 -12.484399 0 633400 -12.484399 -12.484399 -1.0050471e-05 -4.3679577e-06 -7.6834674e-06 -1.8099989e-05 -12.484399 0 633500 -12.484399 -12.484399 1.6757635e-06 3.0320148e-06 2.7458262e-06 -7.5055042e-07 -12.484399 0 633600 -12.484399 -12.484399 2.3756774e-07 -5.6164766e-07 -3.644936e-07 1.6388445e-06 -12.484399 0 633666 -12.484399 -12.484399 -5.457737e-08 1.813261e-08 -4.9658522e-09 -1.7689887e-07 -12.484399 0 Loop time of 2.28836 on 1 procs for 1055 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4842079184 -12.4843988156 -12.4843988156 Force two-norm initial, final = 0.0568619 1.61148e-09 Force max component initial, final = 0.0531866 5.8012e-10 Final line search alpha, max atom move = 0.5 2.9006e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1723 | 2.1723 | 2.1723 | 0.0 | 94.93 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 0.20 Comm | 0.027144 | 0.027144 | 0.027144 | 0.0 | 1.19 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.05 Other | | 0.08285 | | | 3.62 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 633666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633666 -12.489067 -12.489067 -7.3425372 3.6236716 -4.2308181 -21.420465 -12.489067 0 633700 -12.489346 -12.489346 -2.8703222 -3.4451623 -0.86689966 -4.2989045 -12.489346 0 633800 -12.489371 -12.489371 0.014339117 0.13373366 0.077074698 -0.16779101 -12.489371 0 633900 -12.489371 -12.489371 0.058859852 0.11252528 -0.045044423 0.1090987 -12.489371 0 634000 -12.489371 -12.489371 -0.0011888514 -0.033383004 0.021700694 0.0081157566 -12.489371 0 634100 -12.489371 -12.489371 -0.0007241078 0.0031124852 -0.0016429133 -0.0036418953 -12.489371 0 634200 -12.489371 -12.489371 -0.001046811 0.0012666856 -0.0027844795 -0.001622639 -12.489371 0 634238 -12.489371 -12.489371 -0.00035779711 0.00035903548 -0.00090706552 -0.00052536129 -12.489371 0 Loop time of 1.27633 on 1 procs for 572 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 = -12.4890667124 -12.4893712015 -12.4893712015 Force two-norm initial, final = 0.0739332 3.85082e-06 Force max component initial, final = 0.0702282 2.97313e-06 Final line search alpha, max atom move = 1 2.97313e-06 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 94.06 Neigh | 0.013124 | 0.013124 | 0.013124 | 0.0 | 1.03 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 1.21 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.04639 | | | 3.63 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 634238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634238 -12.494551 -12.494551 -8.7316524 3.1582959 -4.9701026 -24.38315 -12.494551 0 634300 -12.494929 -12.494929 0.1296984 0.64960334 0.032827812 -0.29333595 -12.494929 0 634400 -12.494937 -12.494937 -0.06752933 -0.053635025 0.19240102 -0.34135399 -12.494937 0 634500 -12.494937 -12.494937 -0.027036843 -0.023489944 0.0047115362 -0.062332122 -12.494937 0 634600 -12.494938 -12.494938 0.12629426 0.14809946 0.13783465 0.092948686 -12.494938 0 634700 -12.494938 -12.494938 0.0018680876 -0.0052210502 -0.0055302614 0.016355574 -12.494938 0 634800 -12.494938 -12.494938 -2.9588885e-05 -6.62704e-05 -4.3127886e-05 2.0631631e-05 -12.494938 0 634900 -12.494938 -12.494938 -1.30588e-05 -9.6687395e-06 -7.420077e-07 -2.8765653e-05 -12.494938 0 634949 -12.494938 -12.494938 1.5410887e-09 -1.0558986e-07 2.1219278e-07 -1.0197965e-07 -12.494938 0 Loop time of 1.41198 on 1 procs for 711 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4945508057 -12.4949375839 -12.4949375839 Force two-norm initial, final = 0.0837157 2.38334e-09 Force max component initial, final = 0.0799179 6.95284e-10 Final line search alpha, max atom move = 0.5 3.47642e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3297 | 1.3297 | 1.3297 | 0.0 | 94.17 Neigh | 0.010617 | 0.010617 | 0.010617 | 0.0 | 0.75 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 1.23 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.05344 | | | 3.78 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634949 -12.500214 -12.500214 -8.0996856 4.8364334 -5.5774098 -23.55808 -12.500214 0 635000 -12.500574 -12.500574 0.30987143 -0.0039037236 1.026746 -0.093227972 -12.500574 0 635100 -12.500588 -12.500588 -0.16105423 -0.037101413 -0.23092663 -0.21513464 -12.500588 0 635200 -12.500594 -12.500594 0.33404592 0.04637563 0.67084127 0.28492086 -12.500594 0 635300 -12.500595 -12.500595 -0.018706056 -0.033246713 -0.025743977 0.0028725204 -12.500595 0 635400 -12.500595 -12.500595 0.031761934 0.041236713 0.033705554 0.020343534 -12.500595 0 635500 -12.500595 -12.500595 0.034317996 0.045742123 0.030249714 0.026962152 -12.500595 0 635600 -12.500595 -12.500595 0.0045171607 0.0053788723 0.0053679634 0.0028046465 -12.500595 0 635700 -12.500595 -12.500595 0.011181607 0.011329755 0.0117428 0.010472267 -12.500595 0 635800 -12.500595 -12.500595 0.00071430261 0.0014106956 0.0013101255 -0.00057791326 -12.500595 0 635900 -12.500595 -12.500595 0.00046693074 0.0014058769 0.0013913622 -0.0013964469 -12.500595 0 635905 -12.500595 -12.500595 -0.0013312559 -0.0015888854 -0.001565834 -0.00083904846 -12.500595 0 Loop time of 2.15169 on 1 procs for 956 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 = -12.500214131 -12.5005948752 -12.5005948752 Force two-norm initial, final = 0.0824239 7.90536e-06 Force max component initial, final = 0.0771874 5.20352e-06 Final line search alpha, max atom move = 1 5.20352e-06 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0434 | 2.0434 | 2.0434 | 0.0 | 94.97 Neigh | 0.0074689 | 0.0074689 | 0.0074689 | 0.0 | 0.35 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 1.11 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.05 Other | | 0.07547 | | | 3.51 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635905 -12.505275 -12.505275 -7.420086 4.4070214 -5.9263733 -20.740906 -12.505275 0 636000 -12.50557 -12.50557 0.066002648 0.059671222 -0.24419208 0.3825288 -12.50557 0 636100 -12.505572 -12.505572 -0.075659515 -0.092697669 -0.1352744 0.00099352431 -12.505572 0 636200 -12.505572 -12.505572 0.0036375896 0.0071965472 0.012272774 -0.0085565524 -12.505572 0 636300 -12.505572 -12.505572 -0.00011774737 0.00080939354 -0.00080707459 -0.00035556106 -12.505572 0 636359 -12.505572 -12.505572 -0.00011518976 -8.7348501e-05 -0.000441472 0.00018325123 -12.505572 0 Loop time of 1.14231 on 1 procs for 454 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 = -12.5052745028 -12.5055724211 -12.5055724211 Force two-norm initial, final = 0.073476 2.81246e-06 Force max component initial, final = 0.0679357 1.44578e-06 Final line search alpha, max atom move = 1 1.44578e-06 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 94.03 Neigh | 0.0068877 | 0.0068877 | 0.0068877 | 0.0 | 0.60 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 2.12 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.04 Other | | 0.03646 | | | 3.19 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 18 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 : 636359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636359 -12.508663 -12.508663 -4.6001274 5.6379997 -5.8346105 -13.603772 -12.508663 0 636400 -12.508785 -12.508785 -0.47990223 -0.25695072 -0.85116956 -0.33158641 -12.508785 0 636500 -12.508791 -12.508791 0.025128874 0.24884328 0.0096972043 -0.18315386 -12.508791 0 636600 -12.508792 -12.508792 0.0023423792 -0.1431647 0.14094179 0.0092500488 -12.508792 0 636700 -12.508792 -12.508792 0.020576463 0.05378534 -0.0094474641 0.017391514 -12.508792 0 636800 -12.508792 -12.508792 -0.013080659 -0.018798512 -0.017705569 -0.0027378952 -12.508792 0 636900 -12.508792 -12.508792 -7.1325713e-05 0.0058837162 0.0064378545 -0.012535548 -12.508792 0 637000 -12.508792 -12.508792 0.0017782789 0.0012022138 0.00094026462 0.0031923584 -12.508792 0 637100 -12.508792 -12.508792 9.6355336e-06 6.7198623e-07 -0.00034094505 0.00036917966 -12.508792 0 637184 -12.508792 -12.508792 -3.8011963e-07 6.3702748e-07 -1.9669725e-06 1.8958612e-07 -12.508792 0 Loop time of 2.35262 on 1 procs for 825 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.50866299 -12.5087924984 -12.5087924984 Force two-norm initial, final = 0.0526992 1.07405e-08 Force max component initial, final = 0.0445462 6.44073e-09 Final line search alpha, max atom move = 0.5 3.22037e-09 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2088 | 2.2088 | 2.2088 | 0.0 | 93.89 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 0.79 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.91 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.04 Other | | 0.1026 | | | 4.36 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 637184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637184 -12.509207 -12.509207 -1.2040453 5.4532501 -6.0903123 -2.9750736 -12.509207 0 637200 -12.509213 -12.509213 0.039334317 0.043074506 0.026386581 0.048541864 -12.509213 0 637300 -12.509214 -12.509214 0.00048018373 -0.046949444 0.010184066 0.038205929 -12.509214 0 637400 -12.509214 -12.509214 -0.00073156888 -0.025186217 -0.0016138087 0.024605319 -12.509214 0 637500 -12.509214 -12.509214 -0.00021647117 -0.0088980068 -0.00080693929 0.0090555326 -12.509214 0 637600 -12.509214 -12.509214 0.0050169705 0.0049150954 0.0054098619 0.0047259544 -12.509214 0 637700 -12.509214 -12.509214 -7.6034393e-05 -8.8375989e-05 4.8810826e-05 -0.00018853802 -12.509214 0 637800 -12.509214 -12.509214 -3.1485101e-06 -5.5456425e-06 -5.2622064e-06 1.3623186e-06 -12.509214 0 637900 -12.509214 -12.509214 -8.2044353e-07 -1.2926383e-06 3.1101041e-07 -1.4797027e-06 -12.509214 0 638000 -12.509214 -12.509214 1.0877644e-07 6.6339923e-07 -4.1161937e-07 7.4549473e-08 -12.509214 0 638070 -12.509214 -12.509214 5.9647137e-10 -5.0091687e-10 1.0601984e-09 1.2301326e-09 -12.509214 0 Loop time of 2.76211 on 1 procs for 886 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 = -12.5092065501 -12.5092137491 -12.5092137491 Force two-norm initial, final = 0.0285267 5.70277e-12 Force max component initial, final = 0.0199397 4.02748e-12 Final line search alpha, max atom move = 1 4.02748e-12 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6217 | 2.6217 | 2.6217 | 0.0 | 94.92 Neigh | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.04 Comm | 0.02128 | 0.02128 | 0.02128 | 0.0 | 0.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.04 Other | | 0.1168 | | | 4.23 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 638070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638070 -12.506222 -12.506222 4.6352072 5.3809273 -4.18517 12.709864 -12.506222 0 638100 -12.506315 -12.506315 0.65078759 -1.7865522 1.0037609 2.7351541 -12.506315 0 638200 -12.506324 -12.506324 0.22796324 0.15279463 0.31861854 0.21247656 -12.506324 0 638300 -12.506325 -12.506325 0.0058961477 0.048398856 -0.0018501508 -0.028860262 -12.506325 0 638400 -12.506325 -12.506325 -0.014682735 0.016331331 -0.023851512 -0.036528024 -12.506325 0 638500 -12.506325 -12.506325 -0.015146133 0.0011063359 -0.027783925 -0.018760811 -12.506325 0 638600 -12.506325 -12.506325 -3.961933e-05 -8.3052589e-05 -8.1336246e-06 -2.7671777e-05 -12.506325 0 638700 -12.506325 -12.506325 -2.334612e-06 -4.3160481e-06 -6.1801122e-07 -2.0697766e-06 -12.506325 0 638776 -12.506325 -12.506325 8.3677472e-10 1.240028e-09 1.2938323e-09 -2.3536181e-11 -12.506325 0 Loop time of 1.78999 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5062221963 -12.5063245984 -12.5063245984 Force two-norm initial, final = 0.0480272 3.52985e-10 Force max component initial, final = 0.0416104 6.76831e-11 Final line search alpha, max atom move = 0.5 3.38415e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.6843 | 1.6843 | 0.0 | 94.10 Neigh | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.20 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 0.99 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.08341 | | | 4.66 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 638776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638776 -12.500021 -12.500021 9.32145 3.1942998 -2.5420343 27.312084 -12.500021 0 638800 -12.500419 -12.500419 -0.062303477 -0.88842076 -1.2386591 1.9401694 -12.500419 0 638900 -12.500462 -12.500462 -0.014237528 0.096950092 0.03443252 -0.17409519 -12.500462 0 639000 -12.500462 -12.500462 0.056360983 0.085977813 0.041909732 0.041195405 -12.500462 0 639100 -12.500462 -12.500462 -0.0078191146 0.029294551 -0.071866874 0.01911498 -12.500462 0 639200 -12.500463 -12.500463 0.003844817 0.013882447 0.0088818206 -0.011229817 -12.500463 0 639300 -12.500463 -12.500463 0.010513848 0.012558419 0.013032767 0.005950358 -12.500463 0 639400 -12.500463 -12.500463 0.013509122 0.0035243991 0.0097498106 0.027253157 -12.500463 0 639500 -12.500463 -12.500463 -0.00013892735 -0.0001462625 -0.00014565589 -0.00012486365 -12.500463 0 639600 -12.500463 -12.500463 4.7280524e-09 4.3599718e-05 -2.0204968e-05 -2.3380566e-05 -12.500463 0 639609 -12.500463 -12.500463 3.7293136e-07 -5.7632839e-07 3.8156531e-07 1.3135572e-06 -12.500463 0 Loop time of 2.14051 on 1 procs for 833 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5000207227 -12.5004625646 -12.5004625646 Force two-norm initial, final = 0.0923524 5.9485e-09 Force max component initial, final = 0.0894299 4.30071e-09 Final line search alpha, max atom move = 0.5 2.15035e-09 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0272 | 2.0272 | 2.0272 | 0.0 | 94.71 Neigh | 0.0068507 | 0.0068507 | 0.0068507 | 0.0 | 0.32 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 0.99 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.04 Other | | 0.08424 | | | 3.94 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 639609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639609 -12.49176 -12.49176 13.330187 2.4060949 -1.0163994 38.600864 -12.49176 0 639700 -12.492591 -12.492591 -2.1596629 -0.39487328 -3.1526096 -2.9315058 -12.492591 0 639800 -12.492594 -12.492594 -0.011210757 0.10592281 -0.10616185 -0.033393232 -12.492594 0 639900 -12.492594 -12.492594 -0.063803253 -0.082287236 -0.034803858 -0.074318664 -12.492594 0 640000 -12.492595 -12.492595 0.031792761 0.027439712 0.033065218 0.034873354 -12.492595 0 640100 -12.492595 -12.492595 0.0047854235 0.014615628 0.0044400267 -0.0046993841 -12.492595 0 640200 -12.492595 -12.492595 -0.0023659141 -0.00084343917 0.0026792183 -0.0089335215 -12.492595 0 640300 -12.492595 -12.492595 -0.0056552273 -0.0066083378 -0.0035761373 -0.0067812068 -12.492595 0 640400 -12.492595 -12.492595 0.00095536095 7.8426371e-05 0.0023287085 0.00045894797 -12.492595 0 640500 -12.492595 -12.492595 0.00050148144 -0.00010730034 0.00070859264 0.000903152 -12.492595 0 640501 -12.492595 -12.492595 -0.00027479949 -0.00041839863 0.00020556566 -0.0006115655 -12.492595 0 Loop time of 2.316 on 1 procs for 892 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4917597725 -12.4925946473 -12.4925946473 Force two-norm initial, final = 0.129412 3.19697e-06 Force max component initial, final = 0.126432 2.00293e-06 Final line search alpha, max atom move = 1 2.00293e-06 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1903 | 2.1903 | 2.1903 | 0.0 | 94.57 Neigh | 0.011259 | 0.011259 | 0.011259 | 0.0 | 0.49 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 1.05 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.05 Other | | 0.08881 | | | 3.83 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 640501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640501 -12.482805 -12.482805 15.43639 1.6072565 0.07584035 44.626073 -12.482805 0 640600 -12.483862 -12.483862 0.18682402 -1.5260922 1.3629011 0.72366312 -12.483862 0 640700 -12.483874 -12.483874 0.10897913 -0.065078591 0.37053955 0.021476425 -12.483874 0 640800 -12.483875 -12.483875 0.17192862 0.30584083 0.046222473 0.16372256 -12.483875 0 640900 -12.483876 -12.483876 -0.0059854687 -0.008418947 -0.0098760544 0.00033859533 -12.483876 0 641000 -12.483876 -12.483876 -0.0089432315 -0.01479347 0.0037662148 -0.01580244 -12.483876 0 641100 -12.483876 -12.483876 0.00028069528 0.00011334548 0.00051390275 0.00021483759 -12.483876 0 641200 -12.483876 -12.483876 -5.1975936e-05 -6.4057405e-05 -9.2098626e-05 2.2822402e-07 -12.483876 0 641269 -12.483876 -12.483876 8.1296055e-06 1.1175492e-05 1.005641e-05 3.1569143e-06 -12.483876 0 Loop time of 1.70445 on 1 procs for 768 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4828047796 -12.483876249 -12.483876249 Force two-norm initial, final = 0.149357 5.0607e-08 Force max component initial, final = 0.146231 3.66429e-08 Final line search alpha, max atom move = 1 3.66429e-08 Iterations, force evaluations = 768 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5994 | 1.5994 | 1.5994 | 0.0 | 93.84 Neigh | 0.019043 | 0.019043 | 0.019043 | 0.0 | 1.12 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 1.23 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.05 Other | | 0.06414 | | | 3.76 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 641269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641269 -12.474115 -12.474115 15.564318 -0.24434214 1.1601209 45.777175 -12.474115 0 641300 -12.475121 -12.475121 0.73834628 -1.7687107 1.3117657 2.6719838 -12.475121 0 641400 -12.475214 -12.475214 -0.25530952 -0.64226967 -0.037259471 -0.086399414 -12.475214 0 641500 -12.475215 -12.475215 -0.079254516 -0.19764771 0.013627195 -0.053743036 -12.475215 0 641600 -12.475215 -12.475215 -0.0076616868 -0.035631505 0.018101112 -0.0054546677 -12.475215 0 641700 -12.475215 -12.475215 -0.017824036 -0.013283042 -0.0044200616 -0.035769005 -12.475215 0 641800 -12.475215 -12.475215 0.0094061021 -0.028798201 0.042285134 0.014731373 -12.475215 0 641900 -12.475215 -12.475215 0.017467687 0.011197442 0.020824936 0.020380682 -12.475215 0 642000 -12.475215 -12.475215 -0.0001256042 0.0014107265 0.00068488428 -0.0024724234 -12.475215 0 642100 -12.475215 -12.475215 -0.00020962577 -0.00011348534 -0.00032009613 -0.00019529583 -12.475215 0 642186 -12.475215 -12.475215 -8.4864602e-05 -0.00011977637 -2.1605765e-05 -0.00011321167 -12.475215 0 Loop time of 3.19359 on 1 procs for 917 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 = -12.4741147433 -12.4752151682 -12.4752151682 Force two-norm initial, final = 0.15315 1.0289e-06 Force max component initial, final = 0.150081 3.92947e-07 Final line search alpha, max atom move = 1 3.92947e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9715 | 2.9715 | 2.9715 | 0.0 | 93.05 Neigh | 0.018053 | 0.018053 | 0.018053 | 0.0 | 0.57 Comm | 0.037499 | 0.037499 | 0.037499 | 0.0 | 1.17 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.013399 | 0.013399 | 0.013399 | 0.0 | 0.42 Other | | 0.1529 | | | 4.79 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 45 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 : 642186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642186 -12.4662 -12.4662 14.60976 -0.67052416 0.87876095 43.621044 -12.4662 0 642200 -12.466999 -12.466999 2.9046057 1.9597096 2.0362533 4.7178541 -12.466999 0 642300 -12.467184 -12.467184 -0.038873175 -0.072258283 0.029382342 -0.073743584 -12.467184 0 642400 -12.467187 -12.467187 -0.033413771 -0.05114224 -0.06789204 0.018792968 -12.467187 0 642500 -12.467187 -12.467187 0.0016178209 -0.0011709139 0.0023273585 0.0036970181 -12.467187 0 642600 -12.467187 -12.467187 0.011928739 0.0097151197 0.013904773 0.012166323 -12.467187 0 642700 -12.467187 -12.467187 -2.8137437e-05 -0.00013716345 0.00032456799 -0.00027181685 -12.467187 0 642761 -12.467187 -12.467187 -0.0001712468 3.6173218e-05 -0.00045018248 -9.9731128e-05 -12.467187 0 Loop time of 1.18193 on 1 procs for 575 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 = -12.4661998529 -12.4671870591 -12.4671870591 Force two-norm initial, final = 0.145928 1.52156e-06 Force max component initial, final = 0.143091 1.47745e-06 Final line search alpha, max atom move = 1 1.47745e-06 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 93.95 Neigh | 0.013894 | 0.013894 | 0.013894 | 0.0 | 1.18 Comm | 0.014543 | 0.014543 | 0.014543 | 0.0 | 1.23 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.05 Other | | 0.04232 | | | 3.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 642761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642761 -12.464898 -12.464898 4.3577583 1.338401 -0.5663061 12.30118 -12.464898 0 642800 -12.464973 -12.464973 0.10940723 0.030280576 0.042623023 0.2553181 -12.464973 0 642900 -12.464977 -12.464977 -0.079117728 0.011992037 0.031597662 -0.28094288 -12.464977 0 643000 -12.464977 -12.464977 -0.0030824765 -0.014695441 0.0049601814 0.00048782968 -12.464977 0 643100 -12.464977 -12.464977 0.036208272 0.015199983 0.034502433 0.0589224 -12.464977 0 643200 -12.464977 -12.464977 0.0024705634 -0.00032951056 -0.00027005993 0.0080112606 -12.464977 0 643300 -12.464977 -12.464977 0.0026380885 0.0039527714 0.0020397811 0.0019217128 -12.464977 0 643310 -12.464977 -12.464977 0.00011861348 0.00029066402 -0.00061344353 0.00067861996 -12.464977 0 Loop time of 1.28093 on 1 procs for 549 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 = -12.4648975382 -12.4649772966 -12.4649772966 Force two-norm initial, final = 0.0413297 3.91776e-06 Force max component initial, final = 0.0403732 2.22728e-06 Final line search alpha, max atom move = 1 2.22728e-06 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2037 | 1.2037 | 1.2037 | 0.0 | 93.97 Neigh | 0.0038605 | 0.0038605 | 0.0038605 | 0.0 | 0.30 Comm | 0.013634 | 0.013634 | 0.013634 | 0.0 | 1.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.016506 | 0.016506 | 0.016506 | 0.0 | 1.29 Other | | 0.04309 | | | 3.36 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 643310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643310 -12.457092 -12.457092 12.434427 -2.6035452 0.40214806 39.504677 -12.457092 0 643400 -12.457891 -12.457891 -0.027220872 0.017580305 -0.078511789 -0.020731134 -12.457891 0 643500 -12.457897 -12.457897 -0.091870535 0.0412119 -0.1538644 -0.16295911 -12.457897 0 643600 -12.457898 -12.457898 -0.09674022 -0.15147628 -0.015517554 -0.12322683 -12.457898 0 643700 -12.457898 -12.457898 0.0021469539 0.0037293169 0.0095857394 -0.0068741947 -12.457898 0 643800 -12.457898 -12.457898 -0.0020765098 0.0040919151 -0.0025146516 -0.0078067929 -12.457898 0 643900 -12.457898 -12.457898 0.00024828147 -0.00031646299 0.0072543833 -0.0061930759 -12.457898 0 644000 -12.457898 -12.457898 0.00028175657 0.0012479818 0.0002715105 -0.0006742226 -12.457898 0 644100 -12.457898 -12.457898 1.8621008e-05 -4.2734875e-05 -1.8521767e-05 0.00011711967 -12.457898 0 644200 -12.457898 -12.457898 -2.4451355e-05 -6.8025668e-06 2.4460343e-06 -6.8997534e-05 -12.457898 0 644218 -12.457898 -12.457898 -7.5383149e-05 -9.6887709e-05 -0.0001125579 -1.6703844e-05 -12.457898 0 Loop time of 3.17644 on 1 procs for 908 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 = -12.4570919883 -12.4578983814 -12.4578983814 Force two-norm initial, final = 0.132405 4.9929e-07 Force max component initial, final = 0.129679 3.69643e-07 Final line search alpha, max atom move = 1 3.69643e-07 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9592 | 2.9592 | 2.9592 | 0.0 | 93.16 Neigh | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.82 Comm | 0.038499 | 0.038499 | 0.038499 | 0.0 | 1.21 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.03 Other | | 0.1513 | | | 4.76 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 644218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644218 -12.451225 -12.451225 10.951699 -2.1456726 0.61899716 34.381773 -12.451225 0 644300 -12.451823 -12.451823 0.14133263 0.26714153 0.076241049 0.080615322 -12.451823 0 644400 -12.451838 -12.451838 0.032343472 -0.022091017 0.079454591 0.039666841 -12.451838 0 644500 -12.451839 -12.451839 -0.0010285008 0.016772876 -0.024231753 0.0043733744 -12.451839 0 644600 -12.451839 -12.451839 -0.003410483 -0.002831889 -0.0018021298 -0.0055974303 -12.451839 0 644700 -12.451839 -12.451839 -0.0039750702 -0.0079780683 -0.00078306475 -0.0031640776 -12.451839 0 644790 -12.451839 -12.451839 -0.0004957048 -0.00019236602 -0.0012010509 -9.3697453e-05 -12.451839 0 Loop time of 1.13674 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 = -12.4512252679 -12.4518386009 -12.4518386009 Force two-norm initial, final = 0.115223 4.15024e-06 Force max component initial, final = 0.112917 3.94603e-06 Final line search alpha, max atom move = 1 3.94603e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 93.89 Neigh | 0.010328 | 0.010328 | 0.010328 | 0.0 | 0.91 Comm | 0.014279 | 0.014279 | 0.014279 | 0.0 | 1.26 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.04416 | | | 3.89 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 644790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644790 -12.446387 -12.446387 8.3983449 -2.6975037 0.12660032 27.765938 -12.446387 0 644800 -12.446721 -12.446721 -3.3770555 1.7390141 -8.7168746 -3.1533059 -12.446721 0 644900 -12.446804 -12.446804 -0.11705552 -0.057223857 -0.042882384 -0.25106033 -12.446804 0 645000 -12.446804 -12.446804 0.024127381 0.024039128 0.02772811 0.020614904 -12.446804 0 645100 -12.446804 -12.446804 -0.0006428402 -0.0010288311 0.0018438809 -0.0027435704 -12.446804 0 645200 -12.446804 -12.446804 -0.0013782019 0.00058875012 -0.0010454948 -0.003677861 -12.446804 0 645300 -12.446804 -12.446804 -3.1883562e-06 -2.1516892e-06 7.0901594e-06 -1.4503539e-05 -12.446804 0 645400 -12.446804 -12.446804 -1.014415e-06 -4.4404002e-07 -2.1016191e-07 -2.3890429e-06 -12.446804 0 645422 -12.446804 -12.446804 5.0987238e-07 4.5750788e-07 5.1625784e-07 5.5585143e-07 -12.446804 0 Loop time of 1.84553 on 1 procs for 632 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 = -12.4463866825 -12.4468040427 -12.4468040427 Force two-norm initial, final = 0.093379 3.66256e-09 Force max component initial, final = 0.0912287 1.8263e-09 Final line search alpha, max atom move = 1 1.8263e-09 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 90.74 Neigh | 0.010212 | 0.010212 | 0.010212 | 0.0 | 0.55 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 1.75 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.1275 | | | 6.91 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 645422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645422 -12.44251 -12.44251 7.2581323 -1.8845406 0.44834915 23.210588 -12.44251 0 645500 -12.442793 -12.442793 0.089879801 0.38139006 -0.43746924 0.32571859 -12.442793 0 645600 -12.442795 -12.442795 -0.069971288 -0.20250214 -0.059448864 0.052037142 -12.442795 0 645700 -12.442795 -12.442795 -0.00039071492 -0.0070148045 -0.016836339 0.022678998 -12.442795 0 645800 -12.442795 -12.442795 -0.0032148402 -0.00038629494 0.0069020687 -0.016160294 -12.442795 0 645900 -12.442795 -12.442795 0.0010616449 0.00024828473 0.0013799335 0.0015567164 -12.442795 0 646000 -12.442795 -12.442795 -0.00063687077 -0.0009571395 -0.00051806907 -0.00043540373 -12.442795 0 646100 -12.442795 -12.442795 3.35765e-05 1.1726784e-05 9.005043e-05 -1.0477129e-06 -12.442795 0 646128 -12.442795 -12.442795 4.3767842e-09 -2.4152598e-08 4.8355081e-08 -1.107213e-08 -12.442795 0 Loop time of 1.67523 on 1 procs for 706 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4425097132 -12.4427948578 -12.4427948578 Force two-norm initial, final = 0.0778979 3.70981e-08 Force max component initial, final = 0.0762884 7.9801e-09 Final line search alpha, max atom move = 0.5 3.99005e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5823 | 1.5823 | 1.5823 | 0.0 | 94.45 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 1.25 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 1.37 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.04821 | | | 2.88 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 646128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646128 -12.439571 -12.439571 5.5060595 -1.539261 0.34464489 17.712795 -12.439571 0 646200 -12.439738 -12.439738 0.55756912 0.41634211 0.85566776 0.40069747 -12.439738 0 646300 -12.439739 -12.439739 -0.027872185 -0.052460241 0.020138505 -0.051294819 -12.439739 0 646400 -12.439739 -12.439739 -0.021607281 -0.0010109404 -0.084542933 0.02073203 -12.439739 0 646500 -12.439739 -12.439739 -0.0015826626 -0.0048975165 -0.0042354946 0.0043850233 -12.439739 0 646600 -12.439739 -12.439739 0.00015558182 0.00061696637 -0.00025211865 0.00010189773 -12.439739 0 646627 -12.439739 -12.439739 -5.7715141e-05 -5.9919699e-05 7.9259697e-05 -0.00019248542 -12.439739 0 Loop time of 1.08377 on 1 procs for 499 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 = -12.4395710988 -12.4397394878 -12.4397394878 Force two-norm initial, final = 0.0594772 7.13584e-07 Force max component initial, final = 0.0582362 6.32856e-07 Final line search alpha, max atom move = 1 6.32856e-07 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 93.44 Neigh | 0.0060191 | 0.0060191 | 0.0060191 | 0.0 | 0.56 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 1.07 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.04 Other | | 0.05293 | | | 4.88 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 646627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646627 -12.437515 -12.437515 3.8333949 -1.1202053 0.23617535 12.384215 -12.437515 0 646700 -12.437598 -12.437598 0.42202911 0.39873821 0.38468276 0.48266634 -12.437598 0 646800 -12.437598 -12.437598 0.00046816876 0.0056235288 -0.007059016 0.0028399934 -12.437598 0 646900 -12.437598 -12.437598 0.021219333 -0.0061881323 0.062000373 0.0078457597 -12.437598 0 647000 -12.437598 -12.437598 0.0079715316 0.012354201 0.0047845682 0.0067758259 -12.437598 0 647100 -12.437598 -12.437598 -0.0046248287 -4.2796801e-05 -0.010718758 -0.0031129309 -12.437598 0 647200 -12.437598 -12.437598 3.160002e-05 5.3354589e-05 -8.8216144e-05 0.00012966161 -12.437598 0 647300 -12.437598 -12.437598 -8.8993301e-05 -0.00012064837 -0.00023730386 9.0972336e-05 -12.437598 0 647333 -12.437598 -12.437598 -8.5235443e-10 8.2460582e-07 -8.0162395e-07 -2.5538927e-08 -12.437598 0 Loop time of 2.35307 on 1 procs for 706 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4375146416 -12.4375982397 -12.4375982397 Force two-norm initial, final = 0.0415989 4.05437e-08 Force max component initial, final = 0.0407267 7.67617e-09 Final line search alpha, max atom move = 0.5 3.83809e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2506 | 2.2506 | 2.2506 | 0.0 | 95.65 Neigh | 0.0038388 | 0.0038388 | 0.0038388 | 0.0 | 0.16 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 0.81 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.04 Other | | 0.07848 | | | 3.34 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 647333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647333 -12.436311 -12.436311 2.2340975 -0.66112605 0.12739291 7.2360255 -12.436311 0 647400 -12.436338 -12.436338 -0.10882007 0.040612856 -0.5282334 0.16116035 -12.436338 0 647500 -12.436339 -12.436339 0.025476632 0.10811205 -0.080003253 0.048321097 -12.436339 0 647600 -12.43634 -12.43634 0.0066619898 0.06614226 -0.00079118389 -0.045365106 -12.43634 0 647700 -12.43634 -12.43634 -0.002714456 -0.025831944 -0.012195791 0.029884367 -12.43634 0 647800 -12.43634 -12.43634 0.010884241 0.0030992915 0.015870376 0.013683056 -12.43634 0 647900 -12.43634 -12.43634 0.0002419685 0.00095364239 0.00019121773 -0.00041895463 -12.43634 0 648000 -12.43634 -12.43634 -5.5052008e-06 -2.4155336e-05 2.9525865e-05 -2.1886131e-05 -12.43634 0 648046 -12.43634 -12.43634 2.1817937e-05 1.5486152e-05 -1.3161139e-05 6.3128797e-05 -12.43634 0 Loop time of 2.26595 on 1 procs for 713 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4363106555 -12.4363396751 -12.4363396751 Force two-norm initial, final = 0.0243083 2.63133e-07 Force max component initial, final = 0.0238005 2.07641e-07 Final line search alpha, max atom move = 0.5 1.03821e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1713 | 2.1713 | 2.1713 | 0.0 | 95.82 Neigh | 0.0028689 | 0.0028689 | 0.0028689 | 0.0 | 0.13 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 0.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.04 Other | | 0.07297 | | | 3.22 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648046 -12.435941 -12.435941 0.69584984 -0.18843804 0.020599472 2.2553881 -12.435941 0 648100 -12.435944 -12.435944 -0.046183896 -0.078386035 -0.0093481151 -0.050817539 -12.435944 0 648200 -12.435944 -12.435944 0.0014238527 -0.038142006 0.047638132 -0.0052245685 -12.435944 0 648300 -12.435944 -12.435944 0.0039885494 -0.0033635082 0.008820116 0.0065090405 -12.435944 0 648400 -12.435944 -12.435944 -0.0024639769 -0.0023695858 -0.0025507372 -0.0024716076 -12.435944 0 648500 -12.435944 -12.435944 0.00012035541 0.00035771601 -0.00031755777 0.00032090798 -12.435944 0 648536 -12.435944 -12.435944 3.1377123e-05 -0.00022912554 0.00016610184 0.00015715507 -12.435944 0 Loop time of 1.39679 on 1 procs for 490 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 = -12.435941171 -12.4359440425 -12.4359440425 Force two-norm initial, final = 0.00757122 1.30499e-06 Force max component initial, final = 0.0074191 7.53734e-07 Final line search alpha, max atom move = 1 7.53734e-07 Iterations, force evaluations = 490 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 95.34 Neigh | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.11 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 0.89 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.04 Other | | 0.05053 | | | 3.62 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 648536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648536 -12.436401 -12.436401 -0.79572934 0.27629755 -0.083300073 -2.5801855 -12.436401 0 648600 -12.436405 -12.436405 -0.0072694135 -0.030884264 0.078931912 -0.069855888 -12.436405 0 648700 -12.436405 -12.436405 0.0016623861 -0.016720227 -0.0025243889 0.024231775 -12.436405 0 648800 -12.436405 -12.436405 -0.00014525199 0.0017044364 0.00076583158 -0.002906024 -12.436405 0 648900 -12.436405 -12.436405 5.9600294e-06 2.229212e-05 -7.1470405e-07 -3.6973277e-06 -12.436405 0 648921 -12.436405 -12.436405 -7.1761674e-05 -6.3747122e-05 -7.7083958e-05 -7.4453944e-05 -12.436405 0 Loop time of 0.854282 on 1 procs for 385 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 = -12.4364009977 -12.4364048189 -12.4364048189 Force two-norm initial, final = 0.00868366 4.20338e-07 Force max component initial, final = 0.00848779 2.53567e-07 Final line search alpha, max atom move = 1 2.53567e-07 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81474 | 0.81474 | 0.81474 | 0.0 | 95.37 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.08 Comm | 0.0090685 | 0.0090685 | 0.0090685 | 0.0 | 1.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.05 Other | | 0.02926 | | | 3.42 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 648921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648921 -12.437698 -12.437698 -2.2552375 0.7150085 -0.18453725 -7.2961837 -12.437698 0 649000 -12.437726 -12.437726 -0.5431438 -0.57700678 -0.38558219 -0.66684244 -12.437726 0 649100 -12.437728 -12.437728 -0.20571369 -0.22602791 -0.063333154 -0.32778002 -12.437728 0 649200 -12.437729 -12.437729 -0.14508909 -0.12169382 -0.21384677 -0.099726675 -12.437729 0 649300 -12.437729 -12.437729 0.016952865 0.01976929 0.025146354 0.0059429503 -12.437729 0 649400 -12.437729 -12.437729 0.0014161179 -0.00085324613 0.0027901166 0.0023114834 -12.437729 0 649500 -12.437729 -12.437729 3.0405441e-05 0.00085581772 -0.00080679112 4.218973e-05 -12.437729 0 649600 -12.437729 -12.437729 -0.00010331543 -0.00013067874 -3.9451788e-05 -0.00013981575 -12.437729 0 649633 -12.437729 -12.437729 -4.1445635e-06 -4.0136692e-06 -4.2895063e-06 -4.130515e-06 -12.437729 0 Loop time of 1.57506 on 1 procs for 712 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4376979894 -12.4377291223 -12.4377291223 Force two-norm initial, final = 0.024529 7.68978e-08 Force max component initial, final = 0.0240007 1.73117e-08 Final line search alpha, max atom move = 0.5 8.65586e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 94.43 Neigh | 0.00278 | 0.00278 | 0.00278 | 0.0 | 0.18 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 1.81 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.05543 | | | 3.52 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 649633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649633 -12.439853 -12.439853 -3.6953515 1.1090279 -0.28165282 -11.91343 -12.439853 0 649700 -12.439935 -12.439935 -0.12945366 -0.55449053 -0.12659703 0.29272656 -12.439935 0 649800 -12.439937 -12.439937 -0.038450977 -0.018528882 -0.095435021 -0.0013890295 -12.439937 0 649900 -12.439937 -12.439937 -0.056553377 0.010144006 -0.086911862 -0.092892275 -12.439937 0 650000 -12.439937 -12.439937 0.0077218124 0.0077055626 0.020029819 -0.0045699438 -12.439937 0 650100 -12.439937 -12.439937 -0.00059549602 0.004735177 -0.0026113556 -0.0039103095 -12.439937 0 650200 -12.439937 -12.439937 0.0019359424 0.0083373733 -0.0028182658 0.00028871964 -12.439937 0 650300 -12.439937 -12.439937 8.8854963e-05 0.00016681694 0.00015459423 -5.4846283e-05 -12.439937 0 650400 -12.439937 -12.439937 4.0598632e-06 1.4922127e-06 7.044546e-06 3.642831e-06 -12.439937 0 650500 -12.439937 -12.439937 -5.3787846e-07 -1.261392e-06 3.5837731e-07 -7.1062068e-07 -12.439937 0 650540 -12.439937 -12.439937 5.8149125e-09 -5.8631895e-08 5.9683478e-08 1.6393155e-08 -12.439937 0 Loop time of 2.11396 on 1 procs for 907 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 = -12.4398525347 -12.4399372126 -12.4399372126 Force two-norm initial, final = 0.0400316 3.1694e-10 Force max component initial, final = 0.0391848 1.96275e-10 Final line search alpha, max atom move = 1 1.96275e-10 Iterations, force evaluations = 907 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9911 | 1.9911 | 1.9911 | 0.0 | 94.19 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 0.18 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 1.10 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.05 Other | | 0.09465 | | | 4.48 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 650540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650540 -12.442896 -12.442896 -5.1261359 1.4390022 -0.37320237 -16.444207 -12.442896 0 650600 -12.443048 -12.443048 -0.31881937 -1.1616878 -0.53765382 0.74288348 -12.443048 0 650700 -12.443058 -12.443058 -0.21824532 -0.54965459 0.1364962 -0.24157758 -12.443058 0 650800 -12.443061 -12.443061 0.016257435 -0.071426747 0.3286011 -0.20840204 -12.443061 0 650900 -12.443061 -12.443061 0.034636376 0.034772077 0.034514116 0.034622933 -12.443061 0 651000 -12.443061 -12.443061 0.0011869462 0.00096391793 0.00063509983 0.0019618208 -12.443061 0 651100 -12.443061 -12.443061 0.0016467551 0.0015995688 0.0047450817 -0.0014043854 -12.443061 0 651200 -12.443061 -12.443061 -2.4619916e-05 2.763645e-05 5.9984794e-08 -0.00010155618 -12.443061 0 651300 -12.443061 -12.443061 5.3707035e-05 0.00010319633 -1.3181742e-05 7.1106521e-05 -12.443061 0 651400 -12.443061 -12.443061 9.9685389e-07 1.6964348e-07 1.8560337e-06 9.6488452e-07 -12.443061 0 651500 -12.443061 -12.443061 1.8597322e-08 3.033383e-08 7.1984152e-09 1.8259722e-08 -12.443061 0 651600 -12.443061 -12.443061 -3.4774554e-10 -2.2029419e-10 1.1522334e-10 -9.3816575e-10 -12.443061 0 651700 -12.443061 -12.443061 1.6949774e-10 -1.3692345e-10 3.2635716e-10 3.190595e-10 -12.443061 0 651702 -12.443061 -12.443061 5.497602e-12 1.4972465e-10 -7.3781973e-11 -5.9449869e-11 -12.443061 0 Loop time of 2.42509 on 1 procs for 1162 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 = -12.4428961485 -12.4430608275 -12.4430608275 Force two-norm initial, final = 0.0552265 7.96544e-13 Force max component initial, final = 0.0540776 4.92245e-13 Final line search alpha, max atom move = 1 4.92245e-13 Iterations, force evaluations = 1162 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2685 | 2.2685 | 2.2685 | 0.0 | 93.54 Neigh | 0.0038335 | 0.0038335 | 0.0038335 | 0.0 | 0.16 Comm | 0.063472 | 0.063472 | 0.063472 | 0.0 | 2.62 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.05 Other | | 0.08771 | | | 3.62 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 651702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651702 -12.446868 -12.446868 -6.5517402 1.6823861 -0.45514835 -20.882458 -12.446868 0 651800 -12.447139 -12.447139 0.054711352 0.068241068 0.054082216 0.041810773 -12.447139 0 651900 -12.44714 -12.44714 0.018687308 -0.031024583 0.0058480907 0.081238415 -12.44714 0 652000 -12.44714 -12.44714 0.0014324226 0.018737778 -0.0065268978 -0.0079136129 -12.44714 0 652100 -12.44714 -12.44714 -0.00073394585 -0.00066507668 -0.0010723465 -0.00046441434 -12.44714 0 652200 -12.44714 -12.44714 3.4332281e-06 -1.8692218e-05 -2.2435302e-05 5.1427205e-05 -12.44714 0 652300 -12.44714 -12.44714 9.3200617e-06 1.6684598e-05 1.3079933e-05 -1.8043468e-06 -12.44714 0 652344 -12.44714 -12.44714 3.9744197e-07 2.7484711e-07 3.9441195e-07 5.2306685e-07 -12.44714 0 Loop time of 1.74399 on 1 procs for 642 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4468682636 -12.4471395441 -12.4471395441 Force two-norm initial, final = 0.0700886 2.33689e-09 Force max component initial, final = 0.0686561 1.71971e-09 Final line search alpha, max atom move = 1 1.71971e-09 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 95.42 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 0.61 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 0.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.04 Other | | 0.05131 | | | 2.94 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 652344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652344 -12.451854 -12.451854 -7.316316 2.6707941 -0.3945525 -24.22519 -12.451854 0 652400 -12.452232 -12.452232 0.058373858 0.037444005 -0.010537306 0.14821488 -12.452232 0 652500 -12.452242 -12.452242 0.028085173 0.075407233 0.066688417 -0.05784013 -12.452242 0 652600 -12.452242 -12.452242 -0.071180957 -0.04953199 -0.040913023 -0.12309786 -12.452242 0 652700 -12.452242 -12.452242 -0.0015556836 0.0017116746 0.0027137941 -0.0090925194 -12.452242 0 652800 -12.452242 -12.452242 -0.0018211156 -0.0027628712 -0.0028799352 0.00017945955 -12.452242 0 652900 -12.452242 -12.452242 -0.001720642 -0.0018530596 0.00052650735 -0.0038353738 -12.452242 0 653000 -12.452242 -12.452242 -0.00013160254 5.4911136e-05 -0.00038344192 -6.6276841e-05 -12.452242 0 653056 -12.452242 -12.452242 -0.00011335113 4.131834e-06 -0.00086669941 0.00052251418 -12.452242 0 Loop time of 1.67205 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 = -12.4518541335 -12.4522417247 -12.4522417247 Force two-norm initial, final = 0.0815994 3.41329e-06 Force max component initial, final = 0.0796211 2.8477e-06 Final line search alpha, max atom move = 1 2.8477e-06 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5787 | 1.5787 | 1.5787 | 0.0 | 94.41 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.72 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 1.17 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.06 Other | | 0.06063 | | | 3.63 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 27 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 : 653056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653056 -12.457822 -12.457822 -9.3591076 1.7557257 -0.56199609 -29.271052 -12.457822 0 653100 -12.458351 -12.458351 -4.079157 -2.0571173 -6.7651802 -3.4151736 -12.458351 0 653200 -12.458372 -12.458372 -0.059619465 -0.54184966 0.097239699 0.26575157 -12.458372 0 653300 -12.458375 -12.458375 0.027620902 0.2424537 -0.18652151 0.026930517 -12.458375 0 653400 -12.458377 -12.458377 0.31619587 0.32187926 0.34926227 0.27744608 -12.458377 0 653500 -12.45838 -12.45838 0.00066002704 -0.00162655 0.0021497512 0.0014568799 -12.45838 0 653600 -12.45838 -12.45838 0.00095462292 0.00034798284 0.001610472 0.00090541397 -12.45838 0 653700 -12.45838 -12.45838 1.0439152e-05 -2.6504523e-05 3.9452507e-05 1.8369471e-05 -12.45838 0 653762 -12.45838 -12.45838 -1.5689627e-08 -1.2643165e-07 -8.081489e-09 8.7444261e-08 -12.45838 0 Loop time of 1.67979 on 1 procs for 706 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4578221093 -12.4583798057 -12.4583798057 Force two-norm initial, final = 0.098089 3.66019e-08 Force max component initial, final = 0.0961711 6.79883e-09 Final line search alpha, max atom move = 0.5 3.39941e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5832 | 1.5832 | 1.5832 | 0.0 | 94.25 Neigh | 0.014201 | 0.014201 | 0.014201 | 0.0 | 0.85 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 1.18 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.06148 | | | 3.66 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 31 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 : 653762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653762 -12.464813 -12.464813 -10.323918 2.1953553 -0.33348053 -32.833629 -12.464813 0 653800 -12.465493 -12.465493 0.83130614 0.37373827 1.891973 0.22820714 -12.465493 0 653900 -12.465542 -12.465542 -0.02609543 -0.027446051 -0.02429557 -0.026544668 -12.465542 0 654000 -12.465542 -12.465542 0.0070573289 0.052305337 -0.0071974525 -0.023935898 -12.465542 0 654100 -12.465542 -12.465542 -0.0083302915 0.045065342 0.018378527 -0.088434743 -12.465542 0 654200 -12.465542 -12.465542 -0.00045958941 -0.00280615 0.00048437853 0.00094300326 -12.465542 0 654300 -12.465542 -12.465542 0.00066371533 0.0011438697 0.00028264766 0.00056462868 -12.465542 0 654400 -12.465542 -12.465542 -1.5291692e-05 -1.7771764e-05 -1.5407131e-05 -1.2696182e-05 -12.465542 0 654446 -12.465542 -12.465542 3.4848373e-06 3.8451401e-06 -1.4444299e-06 8.0538016e-06 -12.465542 0 Loop time of 1.64505 on 1 procs for 684 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 = -12.4648132407 -12.4655422731 -12.4655422731 Force two-norm initial, final = 0.110057 4.23571e-08 Force max component initial, final = 0.107828 2.64499e-08 Final line search alpha, max atom move = 1 2.64499e-08 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 91.32 Neigh | 0.034905 | 0.034905 | 0.034905 | 0.0 | 2.12 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 1.74 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.05 Other | | 0.07827 | | | 4.76 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 654446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654446 -12.472882 -12.472882 -11.206653 1.9906684 -0.40410874 -35.206518 -12.472882 0 654500 -12.473715 -12.473715 -1.0932294 -3.3415866 -2.1730693 2.2349678 -12.473715 0 654600 -12.473751 -12.473751 -0.47631191 -0.98588068 -0.47208302 0.029027969 -12.473751 0 654700 -12.473752 -12.473752 -0.00073167765 -0.0098735872 0.023969594 -0.016291039 -12.473752 0 654800 -12.473752 -12.473752 -0.061057236 -0.046006205 -0.07628934 -0.060876164 -12.473752 0 654900 -12.473752 -12.473752 -0.0024628559 -0.0027120639 0.0014774431 -0.0061539469 -12.473752 0 655000 -12.473752 -12.473752 -0.00085632536 -0.00068149584 0.00039982107 -0.0022873013 -12.473752 0 655100 -12.473752 -12.473752 -0.00018624369 0.001073268 -0.00066463417 -0.00096736495 -12.473752 0 655200 -12.473752 -12.473752 4.6454016e-06 1.8073386e-05 -7.0239839e-06 2.8868027e-06 -12.473752 0 655293 -12.473752 -12.473752 -5.6516989e-06 -1.1637099e-05 -2.1626841e-06 -3.155314e-06 -12.473752 0 Loop time of 2.92038 on 1 procs for 847 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 = -12.4728821923 -12.47375172 -12.47375172 Force two-norm initial, final = 0.118016 4.06345e-08 Force max component initial, final = 0.115563 3.81741e-08 Final line search alpha, max atom move = 1 3.81741e-08 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.786 | 2.786 | 2.786 | 0.0 | 95.40 Neigh | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.61 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 0.83 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.04 Other | | 0.09085 | | | 3.11 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 655293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655293 -12.481735 -12.481735 -13.369247 -0.80257203 -0.31464014 -38.990529 -12.481735 0 655300 -12.482415 -12.482415 7.1309474 6.3689108 7.0267578 7.9971736 -12.482415 0 655400 -12.482759 -12.482759 -0.74162139 -0.18609478 -1.5530671 -0.48570225 -12.482759 0 655500 -12.482763 -12.482763 -0.065465864 -0.11501347 -0.05930694 -0.022077184 -12.482763 0 655600 -12.482764 -12.482764 0.030814952 -0.010336406 0.090848332 0.011932931 -12.482764 0 655700 -12.482764 -12.482764 0.011003949 0.0045307497 0.019527825 0.008953273 -12.482764 0 655800 -12.482764 -12.482764 0.00040606852 -0.00087470972 0.00096059822 0.0011323171 -12.482764 0 655900 -12.482764 -12.482764 -3.6006973e-05 -5.7552948e-05 -1.7486416e-05 -3.2981556e-05 -12.482764 0 656000 -12.482764 -12.482764 -1.1832017e-05 -1.1726027e-05 -1.1985908e-05 -1.1784117e-05 -12.482764 0 656007 -12.482764 -12.482764 -2.6903599e-07 -4.1592179e-07 -2.4377281e-07 -1.4741338e-07 -12.482764 0 Loop time of 2.13519 on 1 procs for 714 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4817347341 -12.4827636869 -12.4827636869 Force two-norm initial, final = 0.130332 1.07971e-08 Force max component initial, final = 0.127916 2.06785e-09 Final line search alpha, max atom move = 0.5 1.03393e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9943 | 1.9943 | 1.9943 | 0.0 | 93.40 Neigh | 0.01904 | 0.01904 | 0.01904 | 0.0 | 0.89 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 0.95 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.04 Other | | 0.1006 | | | 4.71 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 656007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656007 -12.491052 -12.491052 -13.615387 -2.1766858 -0.35088284 -38.318592 -12.491052 0 656100 -12.49206 -12.49206 -0.20484715 0.15186094 0.063507674 -0.82991005 -12.49206 0 656200 -12.492082 -12.492082 0.065282919 0.44174782 -0.51264405 0.26674499 -12.492082 0 656300 -12.492083 -12.492083 0.15316616 0.051013203 0.058219828 0.35026544 -12.492083 0 656400 -12.492084 -12.492084 -0.013114217 0.032051791 -0.076474611 0.0050801682 -12.492084 0 656500 -12.492084 -12.492084 -0.021520487 -0.023407039 -0.034034495 -0.0071199267 -12.492084 0 656600 -12.492084 -12.492084 -0.00036094675 -0.00020909751 -0.00047719788 -0.00039654486 -12.492084 0 656700 -12.492084 -12.492084 8.9882242e-05 -0.00051806822 -0.0010093583 0.0017970733 -12.492084 0 656756 -12.492084 -12.492084 3.3730145e-05 3.0253865e-05 2.1035337e-05 4.9901232e-05 -12.492084 0 Loop time of 1.66885 on 1 procs for 749 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.491052115 -12.4920838061 -12.4920838061 Force two-norm initial, final = 0.128347 4.66343e-07 Force max component initial, final = 0.125639 1.63624e-07 Final line search alpha, max atom move = 0.5 8.18121e-08 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 92.77 Neigh | 0.018362 | 0.018362 | 0.018362 | 0.0 | 1.10 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 1.18 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.05 Other | | 0.08149 | | | 4.88 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 656756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656756 -12.499938 -12.499938 -11.771895 -1.7336666 1.2854815 -34.8675 -12.499938 0 656800 -12.500756 -12.500756 -0.48339086 0.045926267 0.10207536 -1.5981742 -12.500756 0 656900 -12.500801 -12.500801 -0.00025929512 0.16046787 -0.077024152 -0.084221608 -12.500801 0 657000 -12.500801 -12.500801 0.081841431 0.018844703 0.12969506 0.096984526 -12.500801 0 657100 -12.500801 -12.500801 -0.0024916105 0.0026234241 -0.0056655717 -0.0044326839 -12.500801 0 657200 -12.500801 -12.500801 -9.2635141e-05 -0.00020764617 1.9615877e-05 -8.987513e-05 -12.500801 0 657300 -12.500801 -12.500801 -9.1713305e-07 -8.4114233e-07 -2.8807396e-07 -1.6221829e-06 -12.500801 0 657400 -12.500801 -12.500801 -1.1165798e-08 6.430761e-09 3.0513266e-09 -4.2979483e-08 -12.500801 0 657500 -12.500801 -12.500801 4.505117e-09 8.281761e-09 -2.9721792e-09 8.2057692e-09 -12.500801 0 657533 -12.500801 -12.500801 1.7211095e-09 1.8174505e-10 5.945648e-09 -9.6406448e-10 -12.500801 0 Loop time of 2.42654 on 1 procs for 777 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 = -12.4999377921 -12.5008014938 -12.5008014938 Force two-norm initial, final = 0.116825 2.04663e-11 Force max component initial, final = 0.114259 1.94743e-11 Final line search alpha, max atom move = 1 1.94743e-11 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3119 | 2.3119 | 2.3119 | 0.0 | 95.28 Neigh | 0.01616 | 0.01616 | 0.01616 | 0.0 | 0.67 Comm | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.87 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.04 Other | | 0.0763 | | | 3.14 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 657533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657533 -12.507257 -12.507257 -9.5120784 -3.3861979 2.587969 -27.738006 -12.507257 0 657600 -12.507787 -12.507787 0.2406335 0.42895744 0.41616608 -0.12322303 -12.507787 0 657700 -12.507799 -12.507799 0.0073403458 -0.068493117 0.0054635329 0.085050622 -12.507799 0 657800 -12.507799 -12.507799 -0.014245178 0.05585903 -0.11864762 0.020053054 -12.507799 0 657900 -12.507799 -12.507799 -0.0039592946 -0.0033304941 -0.0041175555 -0.0044298341 -12.507799 0 658000 -12.507799 -12.507799 -0.011547944 -0.018132491 -0.0062477136 -0.010263628 -12.507799 0 658100 -12.507799 -12.507799 0.006971111 0.0051640163 0.0083653762 0.0073839405 -12.507799 0 658200 -12.507799 -12.507799 -0.0007008642 0.00036773505 -0.001357704 -0.0011126236 -12.507799 0 658300 -12.507799 -12.507799 7.5113269e-06 1.2035691e-05 1.623395e-05 -5.7356606e-06 -12.507799 0 658363 -12.507799 -12.507799 -1.8089529e-06 -3.3375754e-06 -1.224156e-06 -8.6512722e-07 -12.507799 0 Loop time of 2.52286 on 1 procs for 830 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 = -12.5072570428 -12.5077990807 -12.5077990807 Force two-norm initial, final = 0.0938222 1.5985e-08 Force max component initial, final = 0.0908518 1.09273e-08 Final line search alpha, max atom move = 1 1.09273e-08 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4068 | 2.4068 | 2.4068 | 0.0 | 95.40 Neigh | 0.011949 | 0.011949 | 0.011949 | 0.0 | 0.47 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 0.84 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.08171 | | | 3.24 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 658363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658363 -12.511738 -12.511738 -6.0055479 -5.6572669 4.1457035 -16.50508 -12.511738 0 658400 -12.511924 -12.511924 -0.57772303 -0.63792454 -0.47617253 -0.61907202 -12.511924 0 658500 -12.511938 -12.511938 0.0069308341 0.00040117968 -0.026558292 0.046949614 -12.511938 0 658600 -12.511938 -12.511938 -0.014470105 0.062294335 -0.011248826 -0.094455826 -12.511938 0 658700 -12.511938 -12.511938 0.0030208194 0.0080258854 0.016249193 -0.01521262 -12.511938 0 658800 -12.511938 -12.511938 -0.00070436205 -0.0021483745 0.00037600949 -0.00034072118 -12.511938 0 658900 -12.511938 -12.511938 1.6594393e-07 2.3548217e-05 -1.7056264e-05 -5.9941207e-06 -12.511938 0 658961 -12.511938 -12.511938 -3.0453345e-07 3.2352038e-06 -2.7945551e-06 -1.354249e-06 -12.511938 0 Loop time of 1.82649 on 1 procs for 598 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 = -12.511737636 -12.5119377039 -12.5119377039 Force two-norm initial, final = 0.0597978 2.92918e-08 Force max component initial, final = 0.0540406 1.05905e-08 Final line search alpha, max atom move = 1 1.05905e-08 Iterations, force evaluations = 598 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7287 | 1.7287 | 1.7287 | 0.0 | 94.64 Neigh | 0.010542 | 0.010542 | 0.010542 | 0.0 | 0.58 Comm | 0.017592 | 0.017592 | 0.017592 | 0.0 | 0.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.04 Other | | 0.06876 | | | 3.76 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 658961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658961 -12.512646 -12.512646 -1.1464829 -6.7291671 5.9115447 -2.6218263 -12.512646 0 659000 -12.512653 -12.512653 -0.094862273 0.16033167 -0.1948261 -0.25009239 -12.512653 0 659100 -12.512653 -12.512653 -0.007710078 -0.046578794 0.0090008295 0.014447731 -12.512653 0 659182 -12.512653 -12.512653 -0.0007369604 -0.00022745164 -0.00023704781 -0.0017463817 -12.512653 0 Loop time of 0.455419 on 1 procs for 221 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5126457666 -12.5126532701 -12.5126532701 Force two-norm initial, final = 0.0306027 6.62478e-06 Force max component initial, final = 0.0220271 5.71656e-06 Final line search alpha, max atom move = 1 5.71656e-06 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43156 | 0.43156 | 0.43156 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053828 | 0.0053828 | 0.0053828 | 0.0 | 1.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.05 Other | | 0.01821 | | | 4.00 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 659182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659182 -12.510213 -12.510213 3.5729604 -7.1053299 7.2008223 10.623389 -12.510213 0 659200 -12.510278 -12.510278 -0.48383809 -0.46739734 -0.41825806 -0.56585886 -12.510278 0 659300 -12.510288 -12.510288 0.0025353739 0.021378925 -0.0031912841 -0.010581519 -12.510288 0 659400 -12.510288 -12.510288 -1.9158281e-05 0.0001315319 -0.00038136902 0.00019236228 -12.510288 0 659500 -12.510288 -12.510288 0.00078204872 0.0010435703 0.00067542718 0.00062714872 -12.510288 0 659572 -12.510288 -12.510288 -1.9705424e-07 -1.4894306e-07 7.9081491e-07 -1.2330346e-06 -12.510288 0 Loop time of 1.03114 on 1 procs for 390 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5102129194 -12.5102882571 -12.5102882571 Force two-norm initial, final = 0.0485778 4.73084e-08 Force max component initial, final = 0.034773 1.1217e-08 Final line search alpha, max atom move = 0.5 5.60852e-09 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98109 | 0.98109 | 0.98109 | 0.0 | 95.15 Neigh | 0.0049386 | 0.0049386 | 0.0049386 | 0.0 | 0.48 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 1.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.03361 | | | 3.26 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 659572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659572 -12.505608 -12.505608 7.3177489 -5.9902639 7.7096546 20.233856 -12.505608 0 659600 -12.505846 -12.505846 0.88481109 2.2372712 3.279269 -2.862107 -12.505846 0 659700 -12.505875 -12.505875 -0.17520448 -0.0063704546 -0.59056182 0.071318839 -12.505875 0 659800 -12.505877 -12.505877 -0.11198656 0.12510437 -0.12431762 -0.33674645 -12.505877 0 659900 -12.505878 -12.505878 -0.0094501862 0.011995448 -0.036637505 -0.0037085014 -12.505878 0 660000 -12.505878 -12.505878 0.0010390496 0.013288726 0.00056221153 -0.010733788 -12.505878 0 660100 -12.505878 -12.505878 -0.0014878781 -0.00098460052 -0.0012822251 -0.0021968086 -12.505878 0 660200 -12.505878 -12.505878 -0.0008409413 -0.0015289058 -0.00072835482 -0.0002655633 -12.505878 0 660289 -12.505878 -12.505878 -1.0846133e-07 4.2459931e-07 5.2021661e-06 -5.9521494e-06 -12.505878 0 Loop time of 1.79862 on 1 procs for 717 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5056078398 -12.5058782956 -12.5058782956 Force two-norm initial, final = 0.0748569 2.87777e-07 Force max component initial, final = 0.0662383 6.58016e-08 Final line search alpha, max atom move = 0.5 3.29008e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7016 | 1.7016 | 1.7016 | 0.0 | 94.61 Neigh | 0.010792 | 0.010792 | 0.010792 | 0.0 | 0.60 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 1.16 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.06416 | | | 3.57 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 660289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660289 -12.50019 -12.50019 8.6037639 -6.275967 7.4013108 24.685948 -12.50019 0 660300 -12.500471 -12.500471 4.8098957 -4.1934636 13.520907 5.1022433 -12.500471 0 660400 -12.500542 -12.500542 0.71489882 0.39791985 0.67976282 1.0670138 -12.500542 0 660500 -12.500547 -12.500547 0.046401227 -0.17686249 0.056621804 0.25944437 -12.500547 0 660600 -12.500548 -12.500548 -0.18845884 -0.33313214 -0.034970483 -0.19727389 -12.500548 0 660700 -12.500551 -12.500551 0.12229066 0.10712555 0.17025731 0.089489126 -12.500551 0 660800 -12.500551 -12.500551 -0.042232347 -0.029656505 -0.034230947 -0.062809589 -12.500551 0 660900 -12.500551 -12.500551 0.0096258749 0.01444992 -0.0088759029 0.023303607 -12.500551 0 661000 -12.500551 -12.500551 -0.00087589964 -0.0018435999 -3.1901633e-05 -0.0007521974 -12.500551 0 661100 -12.500551 -12.500551 -0.00012400199 0.00012626148 -0.00044127242 -5.6995022e-05 -12.500551 0 661145 -12.500551 -12.500551 -0.00019552503 -0.00042055414 8.5363016e-05 -0.00025138395 -12.500551 0 Loop time of 1.99919 on 1 procs for 856 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5001899917 -12.5005507803 -12.5005507803 Force two-norm initial, final = 0.0884809 1.6353e-06 Force max component initial, final = 0.0808347 1.37774e-06 Final line search alpha, max atom move = 1 1.37774e-06 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8714 | 1.8714 | 1.8714 | 0.0 | 93.61 Neigh | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.75 Comm | 0.024285 | 0.024285 | 0.024285 | 0.0 | 1.21 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.08726 | | | 4.36 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 661145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661145 -12.494749 -12.494749 8.8530263 -5.4360906 6.6309688 25.364201 -12.494749 0 661200 -12.495109 -12.495109 0.07766675 0.11736924 0.00012422823 0.11550679 -12.495109 0 661300 -12.495122 -12.495122 -0.0051213162 0.0085279669 0.015591748 -0.039483664 -12.495122 0 661400 -12.495122 -12.495122 0.0099048018 0.034584598 0.0068224221 -0.011692615 -12.495122 0 661500 -12.495122 -12.495122 0.00052633803 0.00079780022 0.00056617216 0.00021504172 -12.495122 0 661600 -12.495122 -12.495122 -0.0011117384 0.0037815462 0.00062132172 -0.0077380831 -12.495122 0 661700 -12.495122 -12.495122 -0.00018368328 0.00027102421 -6.4630021e-05 -0.00075744404 -12.495122 0 661800 -12.495122 -12.495122 7.6117949e-05 0.00039900604 0.00024000312 -0.00041065531 -12.495122 0 661861 -12.495122 -12.495122 2.8505087e-05 8.1794324e-06 6.9235402e-06 7.0412289e-05 -12.495122 0 Loop time of 2.07377 on 1 procs for 716 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4947488188 -12.4951219647 -12.4951219647 Force two-norm initial, final = 0.0893663 2.86581e-07 Force max component initial, final = 0.0830793 2.30621e-07 Final line search alpha, max atom move = 0.5 1.1531e-07 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.941 | 1.941 | 1.941 | 0.0 | 93.60 Neigh | 0.011767 | 0.011767 | 0.011767 | 0.0 | 0.57 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 0.98 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.04 Other | | 0.09966 | | | 4.81 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 661861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661861 -12.489836 -12.489836 8.1279635 -4.503434 5.5920716 23.295253 -12.489836 0 661900 -12.490132 -12.490132 -1.5147506 -2.1878953 -1.3719792 -0.98437737 -12.490132 0 662000 -12.490147 -12.490147 0.038114965 0.19297724 0.12991633 -0.20854868 -12.490147 0 662100 -12.490148 -12.490148 0.013549903 -0.03784734 0.04227475 0.036222299 -12.490148 0 662200 -12.490148 -12.490148 0.036171955 -0.011848059 0.080758244 0.039605681 -12.490148 0 662300 -12.490148 -12.490148 -0.0057391212 -0.0036782024 -0.0017911973 -0.011747964 -12.490148 0 662400 -12.490148 -12.490148 0.00018366552 -4.4124571e-05 -0.00024095485 0.00083607598 -12.490148 0 662500 -12.490148 -12.490148 -4.5873097e-05 0.00042413864 0.00080597479 -0.0013677327 -12.490148 0 662587 -12.490148 -12.490148 -7.0905429e-07 -2.4584683e-06 2.1014518e-06 -1.7701464e-06 -12.490148 0 Loop time of 1.69669 on 1 procs for 726 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4898357767 -12.4901478633 -12.4901478633 Force two-norm initial, final = 0.0813853 1.18798e-07 Force max component initial, final = 0.0763255 2.15217e-08 Final line search alpha, max atom move = 0.5 1.07608e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5958 | 1.5958 | 1.5958 | 0.0 | 94.06 Neigh | 0.0092111 | 0.0092111 | 0.0092111 | 0.0 | 0.54 Comm | 0.018816 | 0.018816 | 0.018816 | 0.0 | 1.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.05 Other | | 0.07185 | | | 4.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 662587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662587 -12.485748 -12.485748 6.4809858 -4.1468915 4.1279437 19.461905 -12.485748 0 662600 -12.485923 -12.485923 -0.31921201 -0.11775591 -0.032526223 -0.80735389 -12.485923 0 662700 -12.485964 -12.485964 0.46451146 0.81781315 0.23642891 0.33929233 -12.485964 0 662800 -12.485965 -12.485965 -0.065697717 -0.13512437 0.053563835 -0.11553262 -12.485965 0 662900 -12.485966 -12.485966 -0.0095544371 -0.12707153 0.022822722 0.0755855 -12.485966 0 663000 -12.485966 -12.485966 0.0069643305 0.030556334 0.030793742 -0.040457084 -12.485966 0 663100 -12.485966 -12.485966 0.0026273752 0.003977827 0.0038323933 7.1905424e-05 -12.485966 0 663200 -12.485966 -12.485966 0.0076818886 0.002835633 0.0077132525 0.01249678 -12.485966 0 663300 -12.485966 -12.485966 -0.0015787221 -0.0016962799 -0.0017361765 -0.0013037098 -12.485966 0 663400 -12.485966 -12.485966 -6.069437e-05 -4.0570243e-05 -3.6552043e-05 -0.00010496082 -12.485966 0 663500 -12.485966 -12.485966 -1.4293782e-05 -2.5356447e-05 -2.1182009e-05 3.6571105e-06 -12.485966 0 663600 -12.485966 -12.485966 2.3591815e-07 1.9645515e-07 2.0904278e-07 3.0225652e-07 -12.485966 0 663683 -12.485966 -12.485966 4.478572e-08 3.1615993e-10 9.6414305e-08 3.7626694e-08 -12.485966 0 Loop time of 2.85311 on 1 procs for 1096 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 = -12.4857479651 -12.4859657841 -12.4859657841 Force two-norm initial, final = 0.0678517 3.58607e-10 Force max component initial, final = 0.0637838 3.16049e-10 Final line search alpha, max atom move = 1 3.16049e-10 Iterations, force evaluations = 1096 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7088 | 2.7088 | 2.7088 | 0.0 | 94.94 Neigh | 0.0086355 | 0.0086355 | 0.0086355 | 0.0 | 0.30 Comm | 0.028932 | 0.028932 | 0.028932 | 0.0 | 1.01 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.05 Other | | 0.1051 | | | 3.68 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 663683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663683 -12.482603 -12.482603 5.2296776 -2.6254303 3.2874704 15.026993 -12.482603 0 663700 -12.482715 -12.482715 0.14385938 2.6514745 -0.47264412 -1.7472522 -12.482715 0 663800 -12.482733 -12.482733 0.050045027 0.041173471 0.043472696 0.065488915 -12.482733 0 663900 -12.482733 -12.482733 0.0083837753 0.0084206298 0.042927847 -0.026197151 -12.482733 0 664000 -12.482733 -12.482733 0.05103583 0.029631382 0.022303661 0.10117245 -12.482733 0 664100 -12.482734 -12.482734 0.00012555297 0.0034973933 -0.0020902769 -0.0010304575 -12.482734 0 664200 -12.482734 -12.482734 -0.0070462149 -0.0020181584 -0.0039787603 -0.015141726 -12.482734 0 664300 -12.482734 -12.482734 0.00018034859 -0.0005037711 0.00022289237 0.00082192449 -12.482734 0 664349 -12.482734 -12.482734 -9.207852e-05 -3.6379892e-05 0.00019998422 -0.00043983989 -12.482734 0 Loop time of 1.81502 on 1 procs for 666 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 = -12.4826031492 -12.4827335416 -12.4827335416 Force two-norm initial, final = 0.0521077 1.71549e-06 Force max component initial, final = 0.0492605 1.44183e-06 Final line search alpha, max atom move = 1 1.44183e-06 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7078 | 1.7078 | 1.7078 | 0.0 | 94.09 Neigh | 0.010622 | 0.010622 | 0.010622 | 0.0 | 0.59 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 1.04 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.07668 | | | 4.22 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 664349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664349 -12.480486 -12.480486 3.8355592 -1.2635782 2.5883615 10.181894 -12.480486 0 664400 -12.480542 -12.480542 -0.41985824 -0.7671205 -0.1123634 -0.38009083 -12.480542 0 664500 -12.480544 -12.480544 -0.084854416 -0.00061357789 -0.26491506 0.010965393 -12.480544 0 664600 -12.480546 -12.480546 -0.028461251 -0.0038895106 -0.16719017 0.085695926 -12.480546 0 664700 -12.480546 -12.480546 -0.072378398 -0.076619244 -0.071706689 -0.068809262 -12.480546 0 664800 -12.480547 -12.480547 -0.0024411478 0.021404219 -0.013111091 -0.015616571 -12.480547 0 664900 -12.480547 -12.480547 0.00030449355 0.00044042771 0.00018626464 0.00028678829 -12.480547 0 664933 -12.480547 -12.480547 -0.00013191628 -0.00021196904 -9.2595215e-05 -9.1184571e-05 -12.480547 0 Loop time of 1.36687 on 1 procs for 584 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 = -12.4804863388 -12.4805466618 -12.4805466618 Force two-norm initial, final = 0.0353293 9.72512e-07 Force max component initial, final = 0.033384 6.95107e-07 Final line search alpha, max atom move = 1 6.95107e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 94.17 Neigh | 0.0052035 | 0.0052035 | 0.0052035 | 0.0 | 0.38 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 1.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.05746 | | | 4.20 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664933 -12.479441 -12.479441 1.37406 -0.75521571 0.093157542 4.7842381 -12.479441 0 665000 -12.479454 -12.479454 -0.0090819627 0.013035806 0.033941301 -0.074222996 -12.479454 0 665100 -12.479454 -12.479454 0.013127813 -0.028897144 -0.004497576 0.072778158 -12.479454 0 665200 -12.479454 -12.479454 0.015779254 0.053384442 -0.017548872 0.011502191 -12.479454 0 665300 -12.479454 -12.479454 0.0064232748 -0.045874576 0.044801165 0.020343235 -12.479454 0 665400 -12.479454 -12.479454 -0.00048445093 -0.00019652039 -0.0004658955 -0.0007909369 -12.479454 0 665500 -12.479454 -12.479454 0.00076643025 0.00086785138 0.000922794 0.00050864537 -12.479454 0 665600 -12.479454 -12.479454 -1.4805941e-05 -2.9932163e-05 -5.7352972e-05 4.2867313e-05 -12.479454 0 665639 -12.479454 -12.479454 -5.8489339e-08 -9.789303e-08 -6.0835609e-08 -1.6739377e-08 -12.479454 0 Loop time of 1.80682 on 1 procs for 706 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4794406174 -12.4794540975 -12.4794540975 Force two-norm initial, final = 0.0161886 1.53568e-08 Force max component initial, final = 0.0156886 3.24828e-09 Final line search alpha, max atom move = 0.5 1.62414e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 94.00 Neigh | 0.0040343 | 0.0040343 | 0.0040343 | 0.0 | 0.22 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 1.53 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.07566 | | | 4.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 665639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665639 -12.479478 -12.479478 -0.058300422 0.056557371 -0.028374856 -0.20308378 -12.479478 0 665700 -12.479478 -12.479478 -0.00074146388 0.0004827284 -0.011904705 0.0091975854 -12.479478 0 665800 -12.479478 -12.479478 0.00011609194 -0.00026386616 0.00017476899 0.000437373 -12.479478 0 665900 -12.479478 -12.479478 0.00083151357 0.00045386148 0.0007474171 0.0012932621 -12.479478 0 665922 -12.479478 -12.479478 0.00017503015 -0.00015012309 0.0004379178 0.00023729575 -12.479478 0 Loop time of 1.09415 on 1 procs for 283 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 = -12.4794776298 -12.4794776554 -12.4794776554 Force two-norm initial, final = 0.000710671 1.72987e-06 Force max component initial, final = 0.000665995 1.43611e-06 Final line search alpha, max atom move = 1 1.43611e-06 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069385 | 0.0069385 | 0.0069385 | 0.0 | 0.63 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.03 Other | | 0.03817 | | | 3.49 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 665922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665922 -12.480546 -12.480546 -1.4130333 1.0381462 -0.2812087 -4.9960374 -12.480546 0 666000 -12.480561 -12.480561 0.049771232 -0.0201471 0.0036790912 0.16578171 -12.480561 0 666100 -12.480561 -12.480561 0.023504485 0.023430488 0.02246805 0.024614918 -12.480561 0 666200 -12.480561 -12.480561 0.0043948494 0.0061025409 0.0054078023 0.0016742051 -12.480561 0 666300 -12.480561 -12.480561 -0.00025262416 -0.00015857577 2.0767637e-05 -0.00062006435 -12.480561 0 666400 -12.480561 -12.480561 2.9736755e-06 2.0275795e-05 -2.1958243e-05 1.0603475e-05 -12.480561 0 666500 -12.480561 -12.480561 3.1052995e-06 -8.1131359e-07 7.049622e-06 3.0775902e-06 -12.480561 0 666512 -12.480561 -12.480561 -1.6820849e-05 -2.4081088e-05 -9.7702677e-06 -1.661119e-05 -12.480561 0 Loop time of 1.44988 on 1 procs for 590 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 = -12.4805455217 -12.4805609467 -12.4805609467 Force two-norm initial, final = 0.0170788 1.10978e-07 Force max component initial, final = 0.016384 7.89661e-08 Final line search alpha, max atom move = 1 7.89661e-08 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3574 | 1.3574 | 1.3574 | 0.0 | 93.62 Neigh | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 0.13 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 1.06 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.07442 | | | 5.13 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 666512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666512 -12.482632 -12.482632 -3.7105191 1.2788836 -2.4644571 -9.9459838 -12.482632 0 666600 -12.482694 -12.482694 -0.04902516 0.042231405 -0.25812499 0.068818108 -12.482694 0 666700 -12.482694 -12.482694 -0.00090190107 0.0022694188 -0.0007173145 -0.0042578075 -12.482694 0 666800 -12.482694 -12.482694 -0.00070760223 0.0041766229 0.0010540089 -0.0073534385 -12.482694 0 666867 -12.482694 -12.482694 -1.4279388e-06 -2.19833e-06 7.2270552e-07 -2.8081919e-06 -12.482694 0 Loop time of 0.873645 on 1 procs for 355 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4826317084 -12.4826939715 -12.4826939715 Force two-norm initial, final = 0.0344905 4.1766e-07 Force max component initial, final = 0.032615 8.25454e-08 Final line search alpha, max atom move = 0.5 4.12727e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81409 | 0.81409 | 0.81409 | 0.0 | 93.18 Neigh | 0.005604 | 0.005604 | 0.005604 | 0.0 | 0.64 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 1.18 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.06 Other | | 0.04311 | | | 4.93 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 666867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666867 -12.485732 -12.485732 -4.8919203 2.5191773 -3.0176177 -14.177321 -12.485732 0 666900 -12.485854 -12.485854 -0.091336678 -0.72430705 0.22308907 0.22720794 -12.485854 0 667000 -12.485861 -12.485861 -0.068869144 0.021569062 -0.076638484 -0.15153801 -12.485861 0 667100 -12.485861 -12.485861 -0.0091277056 -0.014152895 -0.004558489 -0.008671733 -12.485861 0 667200 -12.485861 -12.485861 2.0844667e-05 3.9118314e-05 -9.0404471e-05 0.00011382016 -12.485861 0 667300 -12.485861 -12.485861 -9.5300654e-06 7.3540289e-05 -6.8052577e-06 -9.5325227e-05 -12.485861 0 667305 -12.485861 -12.485861 -4.445546e-06 -2.2839561e-05 -2.5494973e-05 3.4997897e-05 -12.485861 0 Loop time of 1.07441 on 1 procs for 438 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 = -12.4857316693 -12.4858607542 -12.4858607542 Force two-norm initial, final = 0.0491405 1.99192e-07 Force max component initial, final = 0.0464837 1.14751e-07 Final line search alpha, max atom move = 1 1.14751e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 94.71 Neigh | 0.0077662 | 0.0077662 | 0.0077662 | 0.0 | 0.72 Comm | 0.012171 | 0.012171 | 0.012171 | 0.0 | 1.13 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.0363 | | | 3.38 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 667305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667305 -12.489777 -12.489777 -5.2150666 4.709693 -3.4289694 -16.925923 -12.489777 0 667400 -12.489974 -12.489974 0.10512358 -0.48402954 1.5198693 -0.72046908 -12.489974 0 667500 -12.489976 -12.489976 0.0071578955 0.0054793256 0.0083873132 0.0076070478 -12.489976 0 667600 -12.489976 -12.489976 0.0076803516 0.008800747 0.00018773911 0.014052569 -12.489976 0 667700 -12.489976 -12.489976 0.00022799137 0.00034130738 -0.00021285856 0.00055552528 -12.489976 0 667800 -12.489976 -12.489976 -1.2442065e-06 -2.0652999e-06 -5.250012e-05 5.08328e-05 -12.489976 0 667840 -12.489976 -12.489976 1.0678213e-06 -1.6644705e-06 9.4137297e-06 -4.5457952e-06 -12.489976 0 Loop time of 1.249 on 1 procs for 535 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 = -12.4897774314 -12.4899758751 -12.4899758751 Force two-norm initial, final = 0.0598375 3.47952e-08 Force max component initial, final = 0.0554849 3.08537e-08 Final line search alpha, max atom move = 1 3.08537e-08 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 94.11 Neigh | 0.011183 | 0.011183 | 0.011183 | 0.0 | 0.90 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 1.24 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.0461 | | | 3.69 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 667840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667840 -12.494596 -12.494596 -7.2559859 4.0343608 -4.9138227 -20.888496 -12.494596 0 667900 -12.494879 -12.494879 -0.20446498 -0.5147937 -0.026018774 -0.072582456 -12.494879 0 668000 -12.494885 -12.494885 -0.17760811 -0.12217654 -0.38139922 -0.029248563 -12.494885 0 668100 -12.494886 -12.494886 -0.069757889 0.10816484 -0.17347674 -0.14396177 -12.494886 0 668200 -12.494888 -12.494888 -0.055123035 -0.67460984 0.24356151 0.26567922 -12.494888 0 668300 -12.494888 -12.494888 -0.063527122 -0.029872528 -0.03826719 -0.12244165 -12.494888 0 668400 -12.494888 -12.494888 0.010853476 0.0084887565 0.017315949 0.0067557239 -12.494888 0 668500 -12.494888 -12.494888 -0.00035097363 -0.001210533 -0.00093242212 0.0010900343 -12.494888 0 668600 -12.494888 -12.494888 0.0014777864 -0.0016125371 -0.0016027902 0.0076486864 -12.494888 0 668700 -12.494888 -12.494888 0.00022618598 4.738545e-05 4.8153385e-05 0.00058301911 -12.494888 0 668772 -12.494888 -12.494888 5.8950308e-05 7.0480416e-05 7.2754576e-05 3.3615932e-05 -12.494888 0 Loop time of 2.18851 on 1 procs for 932 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 = -12.4945956347 -12.4948880452 -12.4948880452 Force two-norm initial, final = 0.0729093 3.58954e-07 Force max component initial, final = 0.0684601 2.38391e-07 Final line search alpha, max atom move = 1 2.38391e-07 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0552 | 2.0552 | 2.0552 | 0.0 | 93.91 Neigh | 0.026481 | 0.026481 | 0.026481 | 0.0 | 1.21 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 1.17 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.05 Other | | 0.07994 | | | 3.65 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 23 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 : 668772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668772 -12.499928 -12.499928 -8.4798663 3.6741373 -5.7595948 -23.354141 -12.499928 0 668800 -12.500251 -12.500251 -0.27433544 -0.1212042 -0.21252435 -0.48927778 -12.500251 0 668900 -12.500284 -12.500284 0.13934863 0.28973328 0.056573754 0.071738853 -12.500284 0 669000 -12.500285 -12.500285 -0.015742914 -0.064301412 0.012540892 0.0045317787 -12.500285 0 669100 -12.500285 -12.500285 -0.006957172 0.0021307552 -0.00056327931 -0.022438992 -12.500285 0 669200 -12.500285 -12.500285 0.025397491 0.013729317 0.039488705 0.02297445 -12.500285 0 669300 -12.500285 -12.500285 0.00061691619 0.0065430926 0.0013278751 -0.0060202191 -12.500285 0 669400 -12.500285 -12.500285 -0.011827682 -0.0083067604 -0.014293829 -0.012882456 -12.500285 0 669500 -12.500285 -12.500285 2.6951976e-05 0.00015997021 7.3962396e-05 -0.00015307668 -12.500285 0 669600 -12.500285 -12.500285 5.9192868e-05 7.162822e-05 3.0150676e-05 7.5799707e-05 -12.500285 0 669686 -12.500285 -12.500285 -1.5843905e-07 1.7013631e-07 -2.0338395e-07 -4.4206953e-07 -12.500285 0 Loop time of 2.6718 on 1 procs for 914 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 = -12.4999276665 -12.5002848902 -12.5002848902 Force two-norm initial, final = 0.08117 2.30463e-09 Force max component initial, final = 0.0765193 1.44849e-09 Final line search alpha, max atom move = 1 1.44849e-09 Iterations, force evaluations = 914 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5308 | 2.5308 | 2.5308 | 0.0 | 94.72 Neigh | 0.024183 | 0.024183 | 0.024183 | 0.0 | 0.91 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 0.91 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.04 Other | | 0.09118 | | | 3.41 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 25 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 : 669686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669686 -12.505216 -12.505216 -6.8613057 5.7670298 -5.5730824 -20.777864 -12.505216 0 669700 -12.505475 -12.505475 -3.827214 -5.2327754 -6.7305524 0.4816859 -12.505475 0 669800 -12.505525 -12.505525 -0.18169517 0.22992599 -0.37643816 -0.39857333 -12.505525 0 669900 -12.505528 -12.505528 0.013711992 0.0034994594 0.011781001 0.025855514 -12.505528 0 670000 -12.505528 -12.505528 0.035328365 0.02389149 0.046261486 0.03583212 -12.505528 0 670100 -12.505528 -12.505528 -0.00096192715 0.0021211712 -0.0029632989 -0.0020436538 -12.505528 0 670200 -12.505528 -12.505528 0.00026962449 6.1270762e-05 6.252222e-05 0.00068508049 -12.505528 0 670300 -12.505528 -12.505528 0.00089046515 0.00047514849 0.00095624396 0.001240003 -12.505528 0 670392 -12.505528 -12.505528 -1.1194748e-06 -1.4233852e-06 -7.6410741e-07 -1.1709318e-06 -12.505528 0 Loop time of 1.61839 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5052158274 -12.505527968 -12.505527968 Force two-norm initial, final = 0.0743905 1.40246e-07 Force max component initial, final = 0.0680563 3.84678e-08 Final line search alpha, max atom move = 0.5 1.92339e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5358 | 1.5358 | 1.5358 | 0.0 | 94.89 Neigh | 0.0059106 | 0.0059106 | 0.0059106 | 0.0 | 0.37 Comm | 0.018252 | 0.018252 | 0.018252 | 0.0 | 1.13 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.05747 | | | 3.55 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670392 -12.509578 -12.509578 -5.7387567 5.5057499 -5.9436033 -16.778417 -12.509578 0 670400 -12.509717 -12.509717 0.62370032 0.39498089 0.44426478 1.0318553 -12.509717 0 670500 -12.509788 -12.509788 -0.027591287 -0.16416986 0.3930361 -0.3116401 -12.509788 0 670600 -12.509789 -12.509789 -0.028391183 -0.050162766 0.0011179964 -0.03612878 -12.509789 0 670700 -12.509789 -12.509789 0.022734056 -0.030282567 0.071819971 0.026664763 -12.509789 0 670800 -12.509789 -12.509789 -0.00056839755 -0.00029263508 -0.021126393 0.019713835 -12.509789 0 670900 -12.509789 -12.509789 0.00028161617 -0.0013098287 0.0017350948 0.00041958246 -12.509789 0 671000 -12.509789 -12.509789 4.7383241e-05 0.00059958205 -0.00010731207 -0.00035012026 -12.509789 0 671100 -12.509789 -12.509789 0.0021290847 0.0052260378 0.0038061571 -0.0026449407 -12.509789 0 671200 -12.509789 -12.509789 0.00036196611 0.0004323633 0.00073426206 -8.0727022e-05 -12.509789 0 671300 -12.509789 -12.509789 4.1284337e-06 4.2096999e-06 5.6560781e-06 2.5195232e-06 -12.509789 0 671400 -12.509789 -12.509789 3.064487e-08 4.074903e-08 2.6157222e-08 2.5028357e-08 -12.509789 0 671409 -12.509789 -12.509789 -2.7916211e-09 -1.0063926e-08 -3.8125714e-09 5.5016335e-09 -12.509789 0 Loop time of 2.26641 on 1 procs for 1017 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 = -12.5095781644 -12.5097893461 -12.5097893461 Force two-norm initial, final = 0.0621713 4.04202e-11 Force max component initial, final = 0.0549409 3.29407e-11 Final line search alpha, max atom move = 1 3.29407e-11 Iterations, force evaluations = 1017 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1122 | 2.1122 | 2.1122 | 0.0 | 93.20 Neigh | 0.0073822 | 0.0073822 | 0.0073822 | 0.0 | 0.33 Comm | 0.025384 | 0.025384 | 0.025384 | 0.0 | 1.12 Output | 0.022416 | 0.022416 | 0.022416 | 0.0 | 0.99 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.05 Other | | 0.09794 | | | 4.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 671409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671409 -12.511883 -12.511883 -3.04125 6.6546374 -6.6901047 -9.0882827 -12.511883 0 671500 -12.511939 -12.511939 0.15441059 0.26924645 0.13667581 0.057309528 -12.511939 0 671600 -12.511941 -12.511941 0.17262919 0.39277061 -0.02851368 0.15363063 -12.511941 0 671700 -12.511942 -12.511942 0.11602014 0.084316053 0.035634215 0.22811016 -12.511942 0 671800 -12.511943 -12.511943 -0.052780236 -0.13176994 0.0072179411 -0.033788708 -12.511943 0 671900 -12.511943 -12.511943 -0.0060856368 -0.010256993 -0.0010844354 -0.0069154816 -12.511943 0 672000 -12.511943 -12.511943 -0.0019311185 -0.0032115485 0.0003019708 -0.002883778 -12.511943 0 672100 -12.511943 -12.511943 -0.0010835359 3.391968e-05 -0.0010779151 -0.0022066123 -12.511943 0 672170 -12.511943 -12.511943 -3.5663909e-06 -0.00018766009 1.3212435e-05 0.00016374848 -12.511943 0 Loop time of 2.52598 on 1 procs for 761 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.511883012 -12.5119429357 -12.5119429357 Force two-norm initial, final = 0.043344 1.3399e-06 Force max component initial, final = 0.0297527 6.14165e-07 Final line search alpha, max atom move = 1 6.14165e-07 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4097 | 2.4097 | 2.4097 | 0.0 | 95.40 Neigh | 0.019957 | 0.019957 | 0.019957 | 0.0 | 0.79 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 0.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.04 Other | | 0.07633 | | | 3.02 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 672170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672170 -12.510965 -12.510965 1.5784122 6.7146829 -5.8474836 3.8680372 -12.510965 0 672200 -12.510977 -12.510977 0.043608452 -0.27173291 -0.041310016 0.44386828 -12.510977 0 672300 -12.510977 -12.510977 0.0026547306 0.0044111164 0.0019370768 0.0016159987 -12.510977 0 672400 -12.510977 -12.510977 -0.00016606475 0.00046996326 0.00070696905 -0.0016751266 -12.510977 0 672404 -12.510977 -12.510977 -0.00064692649 -0.00059613878 -0.00090847318 -0.0004361675 -12.510977 0 Loop time of 0.873172 on 1 procs for 234 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 = -12.5109648681 -12.5109773546 -12.5109773546 Force two-norm initial, final = 0.0318896 3.85332e-06 Force max component initial, final = 0.0219798 2.97438e-06 Final line search alpha, max atom move = 1 2.97438e-06 Iterations, force evaluations = 234 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82445 | 0.82445 | 0.82445 | 0.0 | 94.42 Neigh | 0.0061781 | 0.0061781 | 0.0061781 | 0.0 | 0.71 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.10 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Other | | 0.02393 | | | 2.74 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672404 -12.506433 -12.506433 6.9479722 6.3162798 -4.672217 19.199854 -12.506433 0 672500 -12.50666 -12.50666 -0.47222077 0.065569658 -0.32211471 -1.1601173 -12.50666 0 672600 -12.506661 -12.506661 -0.10545268 0.0057273146 -0.29422817 -0.027857193 -12.506661 0 672700 -12.506661 -12.506661 -0.014335483 -0.046877773 -0.062349712 0.066221036 -12.506661 0 672800 -12.506661 -12.506661 0.0080731066 0.0089144191 0.0083531604 0.0069517402 -12.506661 0 672900 -12.506661 -12.506661 -0.0026413372 -0.001561695 -0.0011824664 -0.0051798501 -12.506661 0 673000 -12.506661 -12.506661 5.5375976e-06 -3.1477891e-05 8.6546256e-06 3.9436058e-05 -12.506661 0 673100 -12.506661 -12.506661 8.4184205e-07 -4.9302045e-07 5.0031603e-06 -1.9846137e-06 -12.506661 0 673137 -12.506661 -12.506661 -2.9214106e-07 -2.5363626e-07 -1.3298489e-06 7.0706195e-07 -12.506661 0 Loop time of 1.71029 on 1 procs for 733 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 = -12.5064328914 -12.5066607272 -12.5066607272 Force two-norm initial, final = 0.0691967 5.01595e-09 Force max component initial, final = 0.062852 4.3548e-09 Final line search alpha, max atom move = 1 4.3548e-09 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6007 | 1.6007 | 1.6007 | 0.0 | 93.59 Neigh | 0.0094597 | 0.0094597 | 0.0094597 | 0.0 | 0.55 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 1.16 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.07925 | | | 4.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 673137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673137 -12.499002 -12.499002 11.363923 3.9024164 -2.919002 33.108355 -12.499002 0 673200 -12.499624 -12.499624 -0.16994764 -0.15061159 -0.19202096 -0.16721036 -12.499624 0 673300 -12.499638 -12.499638 0.061929536 0.055017841 -0.078757937 0.2095287 -12.499638 0 673400 -12.499638 -12.499638 0.04066595 0.03681028 0.070198066 0.014989503 -12.499638 0 673500 -12.499638 -12.499638 0.0018593972 -0.070225248 0.10544157 -0.029638125 -12.499638 0 673600 -12.499638 -12.499638 -0.004534338 -0.0062607779 -0.0016073643 -0.0057348718 -12.499638 0 673700 -12.499638 -12.499638 -0.0012203021 -0.0049607948 -0.002349959 0.0036498475 -12.499638 0 673800 -12.499638 -12.499638 5.6026351e-05 0.00078134489 -0.000585318 -2.7947838e-05 -12.499638 0 673843 -12.499638 -12.499638 -1.1456341e-07 -1.3085433e-07 -3.5911542e-07 1.4627951e-07 -12.499638 0 Loop time of 1.62659 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4990015998 -12.4996381819 -12.4996381819 Force two-norm initial, final = 0.111914 9.87771e-08 Force max component initial, final = 0.108407 2.54912e-08 Final line search alpha, max atom move = 0.5 1.27456e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5359 | 1.5359 | 1.5359 | 0.0 | 94.42 Neigh | 0.011986 | 0.011986 | 0.011986 | 0.0 | 0.74 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 1.17 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.05874 | | | 3.61 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 673843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673843 -12.489975 -12.489975 14.815902 2.8780584 -1.3615302 42.931178 -12.489975 0 673900 -12.490953 -12.490953 -1.9084536 -4.8348231 -1.811915 0.92137746 -12.490953 0 674000 -12.490986 -12.490986 0.17775419 0.3567845 -0.15575137 0.33222946 -12.490986 0 674100 -12.490987 -12.490987 -0.018133543 0.066567144 -0.18064664 0.059678869 -12.490987 0 674200 -12.490989 -12.490989 0.13692643 0.42537626 0.17810331 -0.19270029 -12.490989 0 674300 -12.49099 -12.49099 -0.096272743 -0.19618185 -0.027207077 -0.065429302 -12.49099 0 674400 -12.49099 -12.49099 -0.01835502 -0.031930959 -0.0097492691 -0.013384833 -12.49099 0 674500 -12.49099 -12.49099 -0.004255563 -0.011094835 9.197688e-05 -0.001763831 -12.49099 0 674600 -12.49099 -12.49099 -0.007031398 -0.0019669011 -0.0062698209 -0.012857472 -12.49099 0 674700 -12.49099 -12.49099 -1.8343571e-05 0.00038819925 -0.00019052241 -0.00025270755 -12.49099 0 674755 -12.49099 -12.49099 1.7868077e-05 3.0258496e-05 2.0601356e-05 2.7443795e-06 -12.49099 0 Loop time of 1.9391 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 = -12.4899747773 -12.4909901018 -12.4909901018 Force two-norm initial, final = 0.143989 1.21022e-07 Force max component initial, final = 0.140621 9.91703e-08 Final line search alpha, max atom move = 1 9.91703e-08 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8185 | 1.8185 | 1.8185 | 0.0 | 93.78 Neigh | 0.016827 | 0.016827 | 0.016827 | 0.0 | 0.87 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 1.29 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.07753 | | | 4.00 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 674755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674755 -12.480624 -12.480624 16.361344 1.9342759 -0.27199264 47.421749 -12.480624 0 674800 -12.481766 -12.481766 -4.2405961 0.012715722 -11.970975 -0.76352888 -12.481766 0 674900 -12.481823 -12.481823 0.048671683 0.012174837 0.071432689 0.062407523 -12.481823 0 675000 -12.481824 -12.481824 0.007517269 0.0083893359 0.00028019096 0.01388228 -12.481824 0 675100 -12.481824 -12.481824 -0.00016511337 -0.00017401016 0.0011373708 -0.0014587008 -12.481824 0 675200 -12.481824 -12.481824 0.00018009059 0.00026124066 0.0001368874 0.00014214372 -12.481824 0 675260 -12.481824 -12.481824 -5.5892379e-06 -3.2715994e-06 -4.9687162e-06 -8.5273981e-06 -12.481824 0 Loop time of 1.78895 on 1 procs for 505 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 = -12.4806243356 -12.4818237003 -12.4818237003 Force two-norm initial, final = 0.158741 3.60407e-08 Force max component initial, final = 0.155406 2.79438e-08 Final line search alpha, max atom move = 1 2.79438e-08 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 84.44 Neigh | 0.01848 | 0.01848 | 0.01848 | 0.0 | 1.03 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 2.84 Output | 0.016932 | 0.016932 | 0.016932 | 0.0 | 0.95 Modify | 0.01055 | 0.01055 | 0.01055 | 0.0 | 0.59 Other | | 0.1814 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 675260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675260 -12.471804 -12.471804 15.700073 -0.34965946 0.23768261 47.212197 -12.471804 0 675300 -12.472881 -12.472881 -1.2025401 -2.8370138 -1.4121697 0.6415633 -12.472881 0 675400 -12.472952 -12.472952 1.2147469 1.1143416 1.1464311 1.3834681 -12.472952 0 675500 -12.472958 -12.472958 0.18912898 0.061502804 0.44563465 0.060249468 -12.472958 0 675600 -12.47296 -12.47296 0.20990237 0.13483392 -0.15629447 0.65116767 -12.47296 0 675700 -12.472963 -12.472963 -0.064154483 -0.055382603 -0.086203862 -0.050876983 -12.472963 0 675800 -12.472963 -12.472963 0.019405788 -0.0083855838 0.059626397 0.0069765514 -12.472963 0 675900 -12.472963 -12.472963 -0.0069106054 -0.051733717 0.020476718 0.010525183 -12.472963 0 676000 -12.472963 -12.472963 -0.0022485384 -0.0040831073 0.0055922644 -0.0082547722 -12.472963 0 676100 -12.472963 -12.472963 -0.0015790138 -0.00031729999 -0.00061206653 -0.0038076748 -12.472963 0 676200 -12.472963 -12.472963 -0.00024826177 0.0007967025 -0.0011735506 -0.00036793724 -12.472963 0 676253 -12.472963 -12.472963 0.0003551342 -9.01784e-05 0.00040918295 0.00074639805 -12.472963 0 Loop time of 4.68782 on 1 procs for 993 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4718035887 -12.4729633198 -12.4729633198 Force two-norm initial, final = 0.157905 3.47681e-06 Force max component initial, final = 0.154807 2.44728e-06 Final line search alpha, max atom move = 1 2.44728e-06 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6926 | 2.6926 | 2.6926 | 0.0 | 57.44 Neigh | 0.020145 | 0.020145 | 0.020145 | 0.0 | 0.43 Comm | 0.38781 | 0.38781 | 0.38781 | 0.0 | 8.27 Output | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.04 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 3.54 Other | | 1.419 | | | 30.28 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 49 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 : 676253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676253 -12.463854 -12.463854 15.168097 -0.74223824 0.97346729 45.273061 -12.463854 0 676300 -12.464853 -12.464853 -1.4757688 -0.46607524 -3.0023463 -0.95888475 -12.464853 0 676400 -12.464891 -12.464891 -0.078940651 -0.22484128 -0.21161623 0.19963555 -12.464891 0 676500 -12.464892 -12.464892 0.057515636 0.22822408 0.16465429 -0.22033147 -12.464892 0 676600 -12.464893 -12.464893 -0.012279107 -0.076145361 -0.043739331 0.083047369 -12.464893 0 676700 -12.464893 -12.464893 -0.033472798 -0.025493725 -0.038189163 -0.036735508 -12.464893 0 676800 -12.464893 -12.464893 0.002434535 0.0036967258 -0.0023939274 0.0060008067 -12.464893 0 676900 -12.464893 -12.464893 0.000957348 0.0010962805 0.0010736338 0.00070212975 -12.464893 0 677000 -12.464893 -12.464893 3.8313386e-05 9.0259132e-05 2.9634793e-05 -4.9537678e-06 -12.464893 0 677100 -12.464893 -12.464893 1.4573656e-05 1.4111768e-05 2.1955108e-05 7.6540929e-06 -12.464893 0 677160 -12.464893 -12.464893 -1.8627276e-06 -4.3527872e-07 1.7370734e-07 -5.3266115e-06 -12.464893 0 Loop time of 2.50666 on 1 procs for 907 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 = -12.4638538972 -12.4648928069 -12.4648928069 Force two-norm initial, final = 0.151371 2.13352e-08 Force max component initial, final = 0.148531 1.74752e-08 Final line search alpha, max atom move = 1 1.74752e-08 Iterations, force evaluations = 907 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2561 | 2.2561 | 2.2561 | 0.0 | 90.00 Neigh | 0.017517 | 0.017517 | 0.017517 | 0.0 | 0.70 Comm | 0.067049 | 0.067049 | 0.067049 | 0.0 | 2.67 Output | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.02 Modify | 0.014483 | 0.014483 | 0.014483 | 0.0 | 0.58 Other | | 0.1509 | | | 6.02 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 42 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 : 677160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677160 -12.462962 -12.462962 2.7860319 0.079131802 -1.2591407 9.5381045 -12.462962 0 677200 -12.463011 -12.463011 1.5205218 1.1570678 2.1531703 1.2513271 -12.463011 0 677300 -12.463014 -12.463014 -0.014527378 -0.044541286 -0.0082888322 0.0092479837 -12.463014 0 677400 -12.463014 -12.463014 -0.00047132512 -0.00021127705 -0.0012832755 8.0577218e-05 -12.463014 0 677500 -12.463014 -12.463014 1.4300109e-05 -0.00012824853 6.3476516e-05 0.00010767234 -12.463014 0 677546 -12.463014 -12.463014 5.4421502e-09 6.1005376e-08 3.8661898e-08 -8.3340823e-08 -12.463014 0 Loop time of 0.959663 on 1 procs for 386 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4629621561 -12.4630140618 -12.4630140618 Force two-norm initial, final = 0.0321681 5.42626e-09 Force max component initial, final = 0.0313101 9.68314e-10 Final line search alpha, max atom move = 0.5 4.84157e-10 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85655 | 0.85655 | 0.85655 | 0.0 | 89.26 Neigh | 0.0034633 | 0.0034633 | 0.0034633 | 0.0 | 0.36 Comm | 0.043347 | 0.043347 | 0.043347 | 0.0 | 4.52 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.04 Other | | 0.05588 | | | 5.82 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 677546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677546 -12.455126 -12.455126 12.828425 -1.8323769 0.38741608 39.930236 -12.455126 0 677600 -12.455913 -12.455913 -2.5879436 -1.6545524 -2.9456829 -3.1635957 -12.455913 0 677700 -12.455944 -12.455944 0.023304429 -0.0036989183 0.061973459 0.011638748 -12.455944 0 677800 -12.455946 -12.455946 -0.057689112 0.037553241 -0.16186934 -0.048751237 -12.455946 0 677900 -12.455946 -12.455946 -2.9235979e-05 -9.1148098e-06 -2.6634081e-05 -5.1959045e-05 -12.455946 0 678000 -12.455946 -12.455946 -8.1191782e-05 0.00066662874 -0.00021819795 -0.00069200613 -12.455946 0 678008 -12.455946 -12.455946 0.00028961517 0.00060944491 -0.00031134364 0.00057074425 -12.455946 0 Loop time of 0.872508 on 1 procs for 462 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 = -12.455125831 -12.4559456481 -12.4559456481 Force two-norm initial, final = 0.133686 3.06995e-06 Force max component initial, final = 0.131092 2.00196e-06 Final line search alpha, max atom move = 1 2.00196e-06 Iterations, force evaluations = 462 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81796 | 0.81796 | 0.81796 | 0.0 | 93.75 Neigh | 0.0088933 | 0.0088933 | 0.0088933 | 0.0 | 1.02 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 1.29 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.03387 | | | 3.88 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 678008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678008 -12.449315 -12.449315 10.254705 -2.6776544 0.01468819 33.427082 -12.449315 0 678100 -12.449912 -12.449912 -0.086198734 -0.15425469 -0.02973275 -0.074608766 -12.449912 0 678200 -12.44992 -12.44992 -0.13654981 -0.27694832 -0.1888681 0.056166996 -12.44992 0 678300 -12.449921 -12.449921 -0.020923069 0.057792357 -0.099870038 -0.020691524 -12.449921 0 678400 -12.449921 -12.449921 0.00027382915 0.00011344374 0.00070893253 -8.8881076e-07 -12.449921 0 678500 -12.449921 -12.449921 0.00041007457 0.00059442599 0.00034192422 0.0002938735 -12.449921 0 678505 -12.449921 -12.449921 -0.00027582434 -0.00034197573 -0.00029637752 -0.00018911977 -12.449921 0 Loop time of 1.11232 on 1 procs for 497 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 = -12.4493151343 -12.4499209153 -12.4499209153 Force two-norm initial, final = 0.112232 1.6691e-06 Force max component initial, final = 0.109796 1.12383e-06 Final line search alpha, max atom move = 1 1.12383e-06 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 92.28 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 0.94 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 1.13 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.04 Other | | 0.06226 | | | 5.60 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 678505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678505 -12.444536 -12.444536 8.3431699 -2.6382131 -0.023837891 27.691561 -12.444536 0 678600 -12.444944 -12.444944 -0.12965279 -0.64624962 -0.1404462 0.39773745 -12.444944 0 678700 -12.444947 -12.444947 0.19823295 0.095914465 0.20146118 0.29732321 -12.444947 0 678800 -12.444948 -12.444948 -0.0428862 -0.02630901 -0.29815864 0.19580905 -12.444948 0 678900 -12.44495 -12.44495 0.04867615 -0.16659305 -0.011084167 0.32370567 -12.44495 0 679000 -12.44495 -12.44495 -0.024069188 -0.034243643 -0.045514988 0.0075510673 -12.44495 0 679100 -12.444951 -12.444951 -0.084784025 -0.032940205 -0.10002958 -0.12138229 -12.444951 0 679200 -12.444951 -12.444951 0.019618121 0.023427059 0.018174385 0.017252918 -12.444951 0 679300 -12.444951 -12.444951 1.86861e-05 -0.00016080944 3.4910705e-06 0.00021337667 -12.444951 0 679400 -12.444951 -12.444951 -4.0423719e-05 -0.00014057941 6.3359805e-05 -4.4051548e-05 -12.444951 0 679500 -12.444951 -12.444951 1.784795e-08 4.4241872e-08 1.5234729e-08 -5.9327518e-09 -12.444951 0 679600 -12.444951 -12.444951 5.1043781e-09 1.7409093e-09 7.5528172e-09 6.0194079e-09 -12.444951 0 679611 -12.444951 -12.444951 -2.3015429e-09 -3.4929963e-09 -5.6286699e-09 2.2170376e-09 -12.444951 0 Loop time of 2.1066 on 1 procs for 1106 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 = -12.4445363009 -12.4449507245 -12.4449507245 Force two-norm initial, final = 0.0931153 2.29967e-11 Force max component initial, final = 0.0909972 1.85022e-11 Final line search alpha, max atom move = 1 1.85022e-11 Iterations, force evaluations = 1106 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9728 | 1.9728 | 1.9728 | 0.0 | 93.65 Neigh | 0.026595 | 0.026595 | 0.026595 | 0.0 | 1.26 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 1.21 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.08041 | | | 3.82 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 679611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679611 -12.440705 -12.440705 7.2058694 -1.8265302 0.32382475 23.120314 -12.440705 0 679700 -12.440985 -12.440985 0.0033761487 -0.048476228 0.1637447 -0.10514003 -12.440985 0 679800 -12.440986 -12.440986 -0.023065054 0.052362958 -0.056798878 -0.064759241 -12.440986 0 679900 -12.440987 -12.440987 -0.0012176984 -0.11406685 0.054498881 0.055914876 -12.440987 0 680000 -12.440987 -12.440987 0.039529743 0.063187481 0.010413016 0.044988731 -12.440987 0 680100 -12.440987 -12.440987 0.00031313295 -0.0011318676 0.0035639685 -0.001492702 -12.440987 0 680200 -12.440987 -12.440987 0.00017979992 -0.00036651443 0.0006574705 0.0002484437 -12.440987 0 680300 -12.440987 -12.440987 -2.4918881e-06 2.0013839e-05 -6.2934591e-05 3.5445088e-05 -12.440987 0 680329 -12.440987 -12.440987 5.2149249e-05 8.5269243e-05 -1.5079322e-05 8.6257825e-05 -12.440987 0 Loop time of 1.54636 on 1 procs for 718 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 = -12.4407050017 -12.4409873122 -12.4409873122 Force two-norm initial, final = 0.0775769 4.329e-07 Force max component initial, final = 0.0760024 2.83552e-07 Final line search alpha, max atom move = 1 2.83552e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4551 | 1.4551 | 1.4551 | 0.0 | 94.10 Neigh | 0.0067174 | 0.0067174 | 0.0067174 | 0.0 | 0.43 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 1.09 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.04 Other | | 0.06676 | | | 4.32 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 680329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680329 -12.437806 -12.437806 5.455833 -1.4944965 0.2510116 17.610984 -12.437806 0 680400 -12.437963 -12.437963 0.15002505 0.28998555 0.41721282 -0.25712322 -12.437963 0 680500 -12.437971 -12.437971 0.22383202 0.30124444 0.65589199 -0.28564036 -12.437971 0 680600 -12.437972 -12.437972 0.055256936 0.15508143 0.071064657 -0.060375275 -12.437972 0 680700 -12.437972 -12.437972 -0.009133943 -0.0027919247 -0.034811949 0.010202045 -12.437972 0 680800 -12.437972 -12.437972 -0.0068504882 -0.032554685 0.0042136935 0.0077895268 -12.437972 0 680900 -12.437972 -12.437972 -0.0024778192 -0.021808026 0.028698968 -0.014324399 -12.437972 0 681000 -12.437972 -12.437972 -0.003915945 0.0029405101 -0.0047323866 -0.0099559584 -12.437972 0 681100 -12.437972 -12.437972 0.013884197 0.041149311 0.0050113387 -0.0045080597 -12.437972 0 681200 -12.437972 -12.437972 0.004731855 0.0026639734 0.0066245897 0.0049070018 -12.437972 0 681300 -12.437972 -12.437972 0.00082079856 -0.0012521622 -0.0011434294 0.0048579872 -12.437972 0 681400 -12.437972 -12.437972 0.0010268038 0.0012659416 0.00074995067 0.0010645191 -12.437972 0 681444 -12.437972 -12.437972 -9.4379533e-07 -3.2229657e-05 1.2524236e-05 1.6874035e-05 -12.437972 0 Loop time of 2.26398 on 1 procs for 1115 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4378062598 -12.4379724017 -12.4379724017 Force two-norm initial, final = 0.0591219 4.67457e-07 Force max component initial, final = 0.0579097 1.06007e-07 Final line search alpha, max atom move = 0.5 5.30037e-08 Iterations, force evaluations = 1115 2215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1209 | 2.1209 | 2.1209 | 0.0 | 93.68 Neigh | 0.0063217 | 0.0063217 | 0.0063217 | 0.0 | 0.28 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 1.13 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.05 Other | | 0.1099 | | | 4.85 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 681444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681444 -12.435781 -12.435781 3.7906976 -1.0878322 0.17128875 12.288636 -12.435781 0 681500 -12.435858 -12.435858 -0.0081173645 0.10930549 -0.33298563 0.19932805 -12.435858 0 681600 -12.435863 -12.435863 -0.30666783 -0.49710726 -0.18174579 -0.24115044 -12.435863 0 681700 -12.435863 -12.435863 0.041624516 -0.074250906 0.20227333 -0.0031488744 -12.435863 0 681800 -12.435864 -12.435864 -0.028745605 -0.31272132 0.15207941 0.07440509 -12.435864 0 681900 -12.435864 -12.435864 0.0057938927 0.0056806185 -0.014480606 0.026181666 -12.435864 0 682000 -12.435864 -12.435864 7.3520816e-05 0.00020242465 -0.00016208722 0.00018022502 -12.435864 0 682100 -12.435864 -12.435864 2.5471104e-06 1.8329874e-06 3.3591575e-07 5.4724281e-06 -12.435864 0 682155 -12.435864 -12.435864 4.9603429e-07 6.5819879e-07 6.2170367e-07 2.082004e-07 -12.435864 0 Loop time of 1.43675 on 1 procs for 711 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 = -12.4357814485 -12.435863606 -12.435863606 Force two-norm initial, final = 0.0412687 3.15873e-09 Force max component initial, final = 0.0404181 2.16525e-09 Final line search alpha, max atom move = 1 2.16525e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 94.83 Neigh | 0.0036147 | 0.0036147 | 0.0036147 | 0.0 | 0.25 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 1.15 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.05316 | | | 3.70 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682155 -12.4346 -12.4346 2.2015645 -0.64035776 0.089530875 7.1555205 -12.4346 0 682200 -12.434627 -12.434627 0.13575281 0.21392013 -0.020946008 0.21428432 -12.434627 0 682300 -12.434628 -12.434628 0.02292053 -0.021099373 0.012002708 0.077858255 -12.434628 0 682400 -12.434628 -12.434628 0.0023799151 0.0056467145 -0.0026383745 0.0041314054 -12.434628 0 682500 -12.434628 -12.434628 0.00020493184 0.00029268103 0.00037317005 -5.105555e-05 -12.434628 0 682543 -12.434628 -12.434628 0.0002872548 0.00072252176 -0.00011087662 0.00025011927 -12.434628 0 Loop time of 0.728473 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4345998979 -12.4346282278 -12.4346282278 Force two-norm initial, final = 0.0240328 2.64044e-06 Force max component initial, final = 0.023539 2.37708e-06 Final line search alpha, max atom move = 1 2.37708e-06 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68799 | 0.68799 | 0.68799 | 0.0 | 94.44 Neigh | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.30 Comm | 0.00898 | 0.00898 | 0.00898 | 0.0 | 1.23 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.06 Other | | 0.02885 | | | 3.96 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 682543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682543 -12.434243 -12.434243 0.67477582 -0.17801248 0.0081348855 2.194205 -12.434243 0 682600 -12.434246 -12.434246 0.0012866125 0.049017642 -0.055375218 0.010217414 -12.434246 0 682700 -12.434246 -12.434246 0.022529335 0.058317982 -0.048583198 0.057853221 -12.434246 0 682800 -12.434246 -12.434246 0.0090050378 -0.035221062 0.034406067 0.027830108 -12.434246 0 682900 -12.434246 -12.434246 -0.00012669068 0.0013572771 0.0010552228 -0.0027925719 -12.434246 0 683000 -12.434246 -12.434246 -0.00016994136 0.00064610381 2.555706e-05 -0.0011814849 -12.434246 0 683100 -12.434246 -12.434246 3.9699919e-05 6.2718874e-05 3.1608169e-05 2.4772713e-05 -12.434246 0 683200 -12.434246 -12.434246 3.8877058e-05 3.5572454e-05 -1.7801048e-05 9.8859768e-05 -12.434246 0 683249 -12.434246 -12.434246 -4.9851422e-09 3.1371028e-08 -5.0545546e-08 4.2190914e-09 -12.434246 0 Loop time of 1.46446 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4342433268 -12.4342460374 -12.4342460374 Force two-norm initial, final = 0.00736427 8.87638e-09 Force max component initial, final = 0.00721885 2.34779e-09 Final line search alpha, max atom move = 0.5 1.1739e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 95.21 Neigh | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.10 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 1.10 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.05 Other | | 0.0519 | | | 3.54 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: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 683249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683249 -12.434707 -12.434707 -0.80596638 0.27543096 -0.071371666 -2.6219584 -12.434707 0 683300 -12.43471 -12.43471 0.010780405 -0.032881644 -0.005866091 0.071088949 -12.43471 0 683400 -12.43471 -12.43471 0.016913298 0.015419399 0.037439421 -0.0021189276 -12.43471 0 683500 -12.43471 -12.43471 -0.00060128563 -0.0051645453 0.0031769293 0.00018375906 -12.43471 0 683600 -12.43471 -12.43471 0.00047569989 -0.00077931297 0.0018780004 0.00032841227 -12.43471 0 683700 -12.43471 -12.43471 -0.00067597302 -0.0018645689 0.00058639893 -0.00074974905 -12.43471 0 683795 -12.43471 -12.43471 -2.5463381e-08 2.3872265e-08 -7.6294776e-08 -2.3967632e-08 -12.43471 0 Loop time of 1.1577 on 1 procs for 546 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4347065551 -12.4347104931 -12.4347104931 Force two-norm initial, final = 0.00882143 3.88241e-10 Force max component initial, final = 0.00862641 2.51006e-10 Final line search alpha, max atom move = 0.5 1.25503e-10 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.086 | 1.086 | 1.086 | 0.0 | 93.81 Neigh | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.09 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 1.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.04 Other | | 0.05746 | | | 4.96 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: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683795 -12.435998 -12.435998 -2.2551046 0.70307738 -0.1485154 -7.3198759 -12.435998 0 683800 -12.436018 -12.436018 1.0140661 0.44382416 4.3248177 -1.7264435 -12.436018 0 683900 -12.436027 -12.436027 0.28139699 0.204554 0.17251268 0.4671243 -12.436027 0 684000 -12.436028 -12.436028 -0.026951259 -0.13317769 -0.169454 0.22177791 -12.436028 0 684100 -12.436029 -12.436029 -0.093342805 -0.10257834 -0.087606885 -0.089843186 -12.436029 0 684200 -12.436029 -12.436029 -0.008252319 -0.011509692 -0.0097052622 -0.0035420026 -12.436029 0 684300 -12.436029 -12.436029 -7.3442128e-05 -3.4044276e-05 -0.0042305336 0.0040442515 -12.436029 0 684400 -12.436029 -12.436029 0.0035350037 0.0022810726 0.0047848623 0.0035390762 -12.436029 0 684494 -12.436029 -12.436029 -5.0224538e-05 -2.7661322e-05 -4.2695562e-06 -0.00011874273 -12.436029 0 Loop time of 1.61085 on 1 procs for 699 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4359977605 -12.4360290575 -12.4360290575 Force two-norm initial, final = 0.0246024 5.27037e-07 Force max component initial, final = 0.0240819 3.90655e-07 Final line search alpha, max atom move = 1 3.90655e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5358 | 1.5358 | 1.5358 | 0.0 | 95.34 Neigh | 0.0024972 | 0.0024972 | 0.0024972 | 0.0 | 0.16 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 1.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.04 Other | | 0.05493 | | | 3.41 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 684494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684494 -12.438138 -12.438138 -3.686831 1.0856874 -0.22207255 -11.924108 -12.438138 0 684500 -12.438194 -12.438194 0.69211561 0.89921282 1.4033359 -0.22620187 -12.438194 0 684600 -12.438222 -12.438222 -0.043241378 0.16313673 0.12758105 -0.42044192 -12.438222 0 684700 -12.438223 -12.438223 0.089132907 -0.0039685508 0.15685393 0.11451335 -12.438223 0 684800 -12.438223 -12.438223 -0.0070034997 -0.012371943 -0.028748626 0.02011007 -12.438223 0 684900 -12.438223 -12.438223 -0.00061366998 -0.0019945248 0.02018706 -0.020033545 -12.438223 0 685000 -12.438223 -12.438223 -0.0028575538 -0.0056383109 -0.0051028307 0.0021684804 -12.438223 0 685100 -12.438223 -12.438223 0.0063036794 0.0093562109 0.0049820084 0.0045728188 -12.438223 0 685200 -12.438223 -12.438223 0.0015200433 0.0015535203 0.0015998533 0.0014067563 -12.438223 0 685300 -12.438223 -12.438223 0.00027342098 -1.661232e-05 0.0011482087 -0.0003113334 -12.438223 0 685400 -12.438223 -12.438223 1.6719099e-07 4.1906379e-07 2.7003595e-07 -1.8752676e-07 -12.438223 0 685500 -12.438223 -12.438223 7.0401694e-08 1.4831957e-07 5.3698632e-07 -4.7410081e-07 -12.438223 0 685600 -12.438223 -12.438223 1.1800176e-08 2.3467391e-08 -3.8484729e-09 1.5781611e-08 -12.438223 0 685700 -12.438223 -12.438223 -3.1489261e-09 -4.1202863e-09 -1.9504246e-09 -3.3760674e-09 -12.438223 0 685785 -12.438223 -12.438223 1.1207465e-09 3.0189808e-10 1.4698844e-10 2.9133529e-09 -12.438223 0 Loop time of 2.68051 on 1 procs for 1291 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 = -12.4381380831 -12.4382227919 -12.4382227919 Force two-norm initial, final = 0.0400574 1.02514e-11 Force max component initial, final = 0.0392253 9.58368e-12 Final line search alpha, max atom move = 1 9.58368e-12 Iterations, force evaluations = 1291 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.527 | 2.527 | 2.527 | 0.0 | 94.27 Neigh | 0.0032156 | 0.0032156 | 0.0032156 | 0.0 | 0.12 Comm | 0.051774 | 0.051774 | 0.051774 | 0.0 | 1.93 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.05 Other | | 0.09701 | | | 3.62 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 685785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685785 -12.44116 -12.44116 -5.1120103 1.4035447 -0.28985072 -16.449725 -12.44116 0 685800 -12.4413 -12.4413 0.84311242 1.5580648 3.3865791 -2.4153066 -12.4413 0 685900 -12.441325 -12.441325 0.017379937 0.0059245644 -0.001978251 0.048193498 -12.441325 0 686000 -12.441325 -12.441325 -0.0015808261 -0.012945945 0.0096817888 -0.0014783221 -12.441325 0 686100 -12.441325 -12.441325 1.1443342e-05 -9.7941976e-05 0.00016228894 -3.0016935e-05 -12.441325 0 686200 -12.441325 -12.441325 -8.8143136e-06 -7.1937812e-05 -7.2101091e-05 0.00011759596 -12.441325 0 686300 -12.441325 -12.441325 2.0917443e-05 2.7347548e-05 1.8281995e-05 1.7122785e-05 -12.441325 0 686400 -12.441325 -12.441325 -2.4757849e-09 5.0187121e-09 7.30075e-09 -1.9746817e-08 -12.441325 0 686417 -12.441325 -12.441325 -1.765089e-08 -5.5952632e-09 -2.4354799e-08 -2.3002608e-08 -12.441325 0 Loop time of 1.31381 on 1 procs for 632 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 = -12.4411604458 -12.4413250064 -12.4413250064 Force two-norm initial, final = 0.0552311 1.14592e-10 Force max component initial, final = 0.0541031 8.00851e-11 Final line search alpha, max atom move = 1 8.00851e-11 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 94.83 Neigh | 0.0059559 | 0.0059559 | 0.0059559 | 0.0 | 0.45 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 1.18 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.0457 | | | 3.48 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 686417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686417 -12.445107 -12.445107 -6.5369661 1.6335429 -0.3476321 -20.896809 -12.445107 0 686500 -12.445372 -12.445372 0.02438961 -0.39345972 0.041917025 0.42471152 -12.445372 0 686600 -12.445375 -12.445375 0.12477929 0.31918586 0.059629047 -0.0044770233 -12.445375 0 686700 -12.445376 -12.445376 -0.077926882 -0.16699242 0.13683568 -0.2036239 -12.445376 0 686800 -12.445378 -12.445378 0.027202018 0.10519547 0.05248215 -0.076071568 -12.445378 0 686900 -12.445378 -12.445378 0.016659543 -0.0017687399 0.0031950727 0.048552297 -12.445378 0 687000 -12.445378 -12.445378 -0.019939956 -0.017171667 -0.020470862 -0.02217734 -12.445378 0 687100 -12.445378 -12.445378 0.0022932505 0.0030011462 0.0048878118 -0.0010092064 -12.445378 0 687200 -12.445378 -12.445378 0.00091665915 0.00018953618 0.0014828435 0.0010775978 -12.445378 0 687300 -12.445378 -12.445378 5.4914244e-05 5.8917672e-05 6.5296754e-05 4.0528307e-05 -12.445378 0 687400 -12.445378 -12.445378 7.0834055e-05 0.00019374001 1.7759468e-05 1.0026847e-06 -12.445378 0 687479 -12.445378 -12.445378 9.0195155e-07 2.7673992e-06 -1.3243366e-06 1.262792e-06 -12.445378 0 Loop time of 2.26838 on 1 procs for 1062 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4451069927 -12.4453782575 -12.4453782575 Force two-norm initial, final = 0.070119 1.70714e-08 Force max component initial, final = 0.0687126 9.09658e-09 Final line search alpha, max atom move = 0.5 4.54829e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.15 | 2.15 | 2.15 | 0.0 | 94.78 Neigh | 0.010119 | 0.010119 | 0.010119 | 0.0 | 0.45 Comm | 0.026648 | 0.026648 | 0.026648 | 0.0 | 1.17 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.05 Other | | 0.0803 | | | 3.54 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 687479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687479 -12.450061 -12.450061 -7.3050628 2.6142551 -0.26938814 -24.260055 -12.450061 0 687500 -12.450404 -12.450404 3.124847 1.0617231 8.7449151 -0.43209715 -12.450404 0 687600 -12.450449 -12.450449 -0.0021577893 0.0017656079 0.01013088 -0.018369856 -12.450449 0 687700 -12.45045 -12.45045 -0.028989991 -0.012711892 -0.10230037 0.028042293 -12.45045 0 687800 -12.45045 -12.45045 -0.00023355647 -0.00052593535 -0.00016450575 -1.0228295e-05 -12.45045 0 687873 -12.45045 -12.45045 -0.0010851271 -0.00047720688 -0.00069856235 -0.0020796119 -12.45045 0 Loop time of 0.761999 on 1 procs for 394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4500612791 -12.4504495483 -12.4504495483 Force two-norm initial, final = 0.0816922 7.40547e-06 Force max component initial, final = 0.0797464 6.83608e-06 Final line search alpha, max atom move = 1 6.83608e-06 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70972 | 0.70972 | 0.70972 | 0.0 | 93.14 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 1.64 Comm | 0.010017 | 0.010017 | 0.010017 | 0.0 | 1.31 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.02931 | | | 3.85 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 687873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687873 -12.456014 -12.456014 -9.3736857 1.6733057 -0.40481008 -29.389553 -12.456014 0 687900 -12.456513 -12.456513 0.24254265 6.0583383 -2.3538548 -2.9768556 -12.456513 0 688000 -12.456573 -12.456573 0.074170604 0.70443543 -0.53207205 0.05014843 -12.456573 0 688100 -12.456575 -12.456575 0.1949583 0.078949493 0.31576395 0.19016147 -12.456575 0 688200 -12.456575 -12.456575 -0.0049614119 -0.023984785 0.011421486 -0.0023209367 -12.456575 0 688300 -12.456575 -12.456575 0.002435023 0.0027900139 0.0012870569 0.0032279982 -12.456575 0 688400 -12.456575 -12.456575 9.4296878e-05 -0.00049377787 0.00057986616 0.00019680235 -12.456575 0 688500 -12.456575 -12.456575 -0.00012535148 1.2440138e-05 -0.00027600545 -0.00011248912 -12.456575 0 688502 -12.456575 -12.456575 0.00019301416 -3.5969894e-06 0.00040408649 0.00017855299 -12.456575 0 Loop time of 1.22306 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4560141726 -12.4565754937 -12.4565754937 Force two-norm initial, final = 0.098462 1.46179e-06 Force max component initial, final = 0.0965732 1.32729e-06 Final line search alpha, max atom move = 1 1.32729e-06 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 93.41 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 1.34 Comm | 0.015992 | 0.015992 | 0.015992 | 0.0 | 1.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.04735 | | | 3.87 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 688502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688502 -12.463016 -12.463016 -9.7030293 3.0844246 -0.10496174 -32.088551 -12.463016 0 688600 -12.463726 -12.463726 0.29555841 0.63623318 0.75258153 -0.50213949 -12.463726 0 688700 -12.463734 -12.463734 0.027106461 0.057770122 0.17465157 -0.15110231 -12.463734 0 688800 -12.463736 -12.463736 -0.061323507 0.11082061 0.043068306 -0.33785943 -12.463736 0 688900 -12.463739 -12.463739 -0.13265367 0.053035644 -0.17590108 -0.27509556 -12.463739 0 689000 -12.463739 -12.463739 -9.1819153e-05 -0.0098196664 -0.0021681229 0.011712332 -12.463739 0 689100 -12.463739 -12.463739 3.1891165e-05 -4.8291018e-05 0.00012780444 1.6160077e-05 -12.463739 0 689200 -12.463739 -12.463739 1.1765645e-05 -1.1499679e-05 9.8360486e-05 -5.1563873e-05 -12.463739 0 689208 -12.463739 -12.463739 -5.8424219e-09 4.1594409e-08 -1.3735553e-07 7.8233856e-08 -12.463739 0 Loop time of 1.54163 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4630160567 -12.4637388988 -12.4637388988 Force two-norm initial, final = 0.107889 3.18125e-08 Force max component initial, final = 0.105395 6.12565e-09 Final line search alpha, max atom move = 0.5 3.06282e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.452 | 1.452 | 1.452 | 0.0 | 94.19 Neigh | 0.016721 | 0.016721 | 0.016721 | 0.0 | 1.08 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 1.16 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.0542 | | | 3.52 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 689208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689208 -12.471124 -12.471124 -11.662762 1.5265667 -0.038801662 -36.47605 -12.471124 0 689300 -12.472012 -12.472012 0.19900701 1.9467881 1.0290581 -2.3788252 -12.472012 0 689400 -12.472024 -12.472024 0.081337968 -0.10311531 -0.16310742 0.51023663 -12.472024 0 689500 -12.472025 -12.472025 0.11738029 0.27354774 0.28010729 -0.20151417 -12.472025 0 689600 -12.472028 -12.472028 0.0050870536 -0.10675011 0.079312459 0.042698811 -12.472028 0 689700 -12.472028 -12.472028 -0.0049035499 0.00188459 0.0044869177 -0.021082157 -12.472028 0 689800 -12.472028 -12.472028 0.0044418154 0.0001890586 9.9074911e-05 0.013037313 -12.472028 0 689900 -12.472028 -12.472028 0.0024728436 0.0053644429 0.00031290465 0.0017411832 -12.472028 0 690000 -12.472028 -12.472028 0.0020105544 -0.0010413978 0.00085063834 0.0062224225 -12.472028 0 690100 -12.472028 -12.472028 -0.00080285494 -0.00032125861 -0.0013512607 -0.0007360455 -12.472028 0 690200 -12.472028 -12.472028 -6.1572941e-07 8.601562e-06 -7.0567646e-06 -3.3919856e-06 -12.472028 0 690270 -12.472028 -12.472028 3.71554e-09 6.3336107e-07 -3.603478e-07 -2.6186664e-07 -12.472028 0 Loop time of 2.08684 on 1 procs for 1062 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4711237947 -12.4720278441 -12.4720278441 Force two-norm initial, final = 0.122087 5.1544e-09 Force max component initial, final = 0.119746 2.07791e-09 Final line search alpha, max atom move = 0.5 1.03896e-09 Iterations, force evaluations = 1062 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9502 | 1.9502 | 1.9502 | 0.0 | 93.45 Neigh | 0.027859 | 0.027859 | 0.027859 | 0.0 | 1.33 Comm | 0.027103 | 0.027103 | 0.027103 | 0.0 | 1.30 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.05 Other | | 0.08043 | | | 3.85 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 690270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690270 -12.480162 -12.480162 -13.650532 -0.97789439 -0.086908747 -39.886792 -12.480162 0 690300 -12.481124 -12.481124 1.850359 3.2335476 2.242894 0.074635382 -12.481124 0 690400 -12.481237 -12.481237 -0.13542296 -0.85274402 0.53708019 -0.090605037 -12.481237 0 690500 -12.481238 -12.481238 0.051688922 -0.071539085 0.10975664 0.11684922 -12.481238 0 690600 -12.481239 -12.481239 0.0075797908 -0.040724704 -0.0070849481 0.070549024 -12.481239 0 690700 -12.481239 -12.481239 -0.0063104241 -0.0085527704 -0.0076144759 -0.0027640261 -12.481239 0 690800 -12.481239 -12.481239 -0.0027708105 0.00097615654 -0.0019244293 -0.0073641589 -12.481239 0 690900 -12.481239 -12.481239 8.1339325e-05 4.1867418e-05 0.00042833816 -0.0002261876 -12.481239 0 690975 -12.481239 -12.481239 -3.4079635e-06 3.3093413e-05 -9.4747777e-05 5.1430474e-05 -12.481239 0 Loop time of 1.36126 on 1 procs for 705 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 = -12.4801615365 -12.4812388713 -12.4812388713 Force two-norm initial, final = 0.133337 4.32587e-07 Force max component initial, final = 0.130871 3.10704e-07 Final line search alpha, max atom move = 0.5 1.55352e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 93.53 Neigh | 0.015833 | 0.015833 | 0.015833 | 0.0 | 1.16 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 1.30 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.05363 | | | 3.94 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 690975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690975 -12.489804 -12.489804 -14.110844 -2.3946008 -0.097001058 -39.84093 -12.489804 0 691000 -12.490808 -12.490808 -0.13748408 0.27285219 -0.36161457 -0.32368986 -12.490808 0 691100 -12.490918 -12.490918 -0.087493905 -0.48223764 -0.17429417 0.3940501 -12.490918 0 691200 -12.490921 -12.490921 0.01666253 0.12565454 -0.073436788 -0.0022301583 -12.490921 0 691300 -12.490922 -12.490922 -0.019891924 0.13061042 -0.047760692 -0.1425255 -12.490922 0 691400 -12.490922 -12.490922 0.0020390026 -0.00052426901 0.0058536214 0.00078765536 -12.490922 0 691500 -12.490922 -12.490922 0.00029397957 0.00058779419 -0.00018578477 0.00047992931 -12.490922 0 691600 -12.490922 -12.490922 1.8428688e-05 -0.00036625681 0.00026292677 0.00015861611 -12.490922 0 691681 -12.490922 -12.490922 9.652264e-09 1.1151738e-06 -1.0854911e-06 -7.2591189e-10 -12.490922 0 Loop time of 1.54811 on 1 procs for 706 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4898042811 -12.4909221081 -12.4909221081 Force two-norm initial, final = 0.133465 2.50445e-08 Force max component initial, final = 0.130642 5.81799e-09 Final line search alpha, max atom move = 0.5 2.909e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 93.93 Neigh | 0.020064 | 0.020064 | 0.020064 | 0.0 | 1.30 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 1.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.05496 | | | 3.55 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 691681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691681 -12.49931 -12.49931 -12.623536 -2.0635124 1.5267248 -37.333819 -12.49931 0 691700 -12.500153 -12.500153 -2.11554 0.081809605 -2.7680995 -3.66033 -12.500153 0 691800 -12.500293 -12.500293 -0.56466409 -0.69461974 -0.70106307 -0.29830945 -12.500293 0 691900 -12.500299 -12.500299 0.37409692 0.20919392 0.46459851 0.44849833 -12.500299 0 692000 -12.5003 -12.5003 -0.012720376 0.23666825 -0.074632445 -0.20019693 -12.5003 0 692100 -12.500302 -12.500302 0.22732323 0.23994867 0.42777589 0.014245123 -12.500302 0 692200 -12.500303 -12.500303 0.043656403 0.025810152 0.021232856 0.083926201 -12.500303 0 692300 -12.500303 -12.500303 0.14409956 0.082775361 0.13169961 0.21782372 -12.500303 0 692400 -12.500304 -12.500304 -0.0065353312 -0.014288031 -0.0092783097 0.0039603473 -12.500304 0 692500 -12.500304 -12.500304 0.00069040178 0.00037119543 0.001140187 0.0005598229 -12.500304 0 692592 -12.500304 -12.500304 3.351047e-06 9.2644149e-06 1.5186542e-05 -1.4397816e-05 -12.500304 0 Loop time of 1.95327 on 1 procs for 911 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 = -12.4993099513 -12.5003035648 -12.5003035648 Force two-norm initial, final = 0.125141 1.00383e-07 Force max component initial, final = 0.122349 4.97437e-08 Final line search alpha, max atom move = 1 4.97437e-08 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8311 | 1.8311 | 1.8311 | 0.0 | 93.74 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 1.40 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 1.18 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.04 Other | | 0.07062 | | | 3.62 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 692592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692592 -12.50758 -12.50758 -11.125156 -4.6040555 2.7121395 -31.483551 -12.50758 0 692600 -12.508051 -12.508051 0.95032636 0.76427514 0.80518661 1.2815173 -12.508051 0 692700 -12.508283 -12.508283 0.24632417 0.5000173 -0.13998249 0.3789377 -12.508283 0 692800 -12.508286 -12.508286 0.096929502 0.16027483 0.15507101 -0.024557335 -12.508286 0 692900 -12.508287 -12.508287 0.078727666 0.2547633 -0.00032432817 -0.018255976 -12.508287 0 693000 -12.508287 -12.508287 -0.029938635 0.019423393 -0.10724835 -0.0019909428 -12.508287 0 693100 -12.508287 -12.508287 -0.00016007446 -0.016763454 0.005193662 0.011089568 -12.508287 0 693200 -12.508287 -12.508287 -4.4788862e-05 -0.00041458045 0.00097028022 -0.00069006635 -12.508287 0 693216 -12.508287 -12.508287 -0.00041178745 0.00011717859 -0.0017922621 0.00043972115 -12.508287 0 Loop time of 1.24749 on 1 procs for 624 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 = -12.5075802848 -12.5082868464 -12.5082868464 Force two-norm initial, final = 0.106751 6.27085e-06 Force max component initial, final = 0.103124 5.86775e-06 Final line search alpha, max atom move = 1 5.86775e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 93.33 Neigh | 0.019473 | 0.019473 | 0.019473 | 0.0 | 1.56 Comm | 0.015892 | 0.015892 | 0.015892 | 0.0 | 1.27 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.05 Other | | 0.0471 | | | 3.78 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 44 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693216 -12.51334 -12.51334 -7.6958357 -6.2826985 4.4541782 -21.258987 -12.51334 0 693300 -12.513672 -12.513672 -0.48871304 -0.051482423 -0.98354961 -0.43110709 -12.513672 0 693400 -12.513681 -12.513681 -0.23777584 -0.30837302 -0.1056363 -0.29931821 -12.513681 0 693500 -12.513683 -12.513683 -0.039519372 0.0052769693 -0.020837574 -0.10299751 -12.513683 0 693600 -12.513683 -12.513683 0.08429522 0.021517457 0.15460337 0.076764829 -12.513683 0 693700 -12.513683 -12.513683 0.00071591117 0.0045337166 -0.0016000958 -0.00078588728 -12.513683 0 693800 -12.513683 -12.513683 -0.001046435 -0.0020364889 -0.0011901699 8.7353928e-05 -12.513683 0 693900 -12.513683 -12.513683 4.0284091e-05 -0.00011206866 0.00014660318 8.6317757e-05 -12.513683 0 694000 -12.513683 -12.513683 2.6344037e-06 4.0366317e-06 -6.310174e-07 4.4975967e-06 -12.513683 0 694100 -12.513683 -12.513683 1.8193677e-07 1.0634422e-06 -5.1958178e-07 1.9498673e-09 -12.513683 0 694200 -12.513683 -12.513683 4.9323882e-08 2.317818e-08 6.7458157e-08 5.7335307e-08 -12.513683 0 694213 -12.513683 -12.513683 2.4745641e-09 6.9208572e-09 -4.9051046e-09 5.4079397e-09 -12.513683 0 Loop time of 2.04976 on 1 procs for 997 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5133399761 -12.5136832885 -12.5136832885 Force two-norm initial, final = 0.0754545 4.90455e-11 Force max component initial, final = 0.0696038 2.26533e-11 Final line search alpha, max atom move = 0.5 1.13267e-11 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9364 | 1.9364 | 1.9364 | 0.0 | 94.47 Neigh | 0.01203 | 0.01203 | 0.01203 | 0.0 | 0.59 Comm | 0.024089 | 0.024089 | 0.024089 | 0.0 | 1.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.07608 | | | 3.71 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 694213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694213 -12.515644 -12.515644 -3.0248055 -7.5381626 6.3714369 -7.9076908 -12.515644 0 694300 -12.515689 -12.515689 0.024812908 0.0024423963 0.014943358 0.057052969 -12.515689 0 694400 -12.515689 -12.515689 0.054649631 0.056976744 0.056747284 0.050224864 -12.515689 0 694500 -12.515689 -12.515689 0.028737541 0.02648339 0.022281993 0.03744724 -12.515689 0 694600 -12.515689 -12.515689 0.0012710156 -0.025552386 0.023100956 0.0062644761 -12.515689 0 694700 -12.515689 -12.515689 -0.010297279 -0.024700188 -0.00097219055 -0.0052194581 -12.515689 0 694800 -12.515689 -12.515689 0.0041401076 0.0023075215 0.0089447062 0.001168095 -12.515689 0 694900 -12.515689 -12.515689 -0.0003750355 -0.0025661845 0.0034116959 -0.0019706179 -12.515689 0 695000 -12.515689 -12.515689 0.0002376346 0.00079415554 0.00038812682 -0.00046937856 -12.515689 0 695099 -12.515689 -12.515689 -2.8631943e-05 -8.9451453e-05 -3.6914444e-05 4.0470069e-05 -12.515689 0 Loop time of 1.70775 on 1 procs for 886 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 = -12.5156435711 -12.5156889073 -12.5156889073 Force two-norm initial, final = 0.0417547 3.97478e-07 Force max component initial, final = 0.0258825 2.92795e-07 Final line search alpha, max atom move = 1 2.92795e-07 Iterations, force evaluations = 886 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.617 | 1.617 | 1.617 | 0.0 | 94.69 Neigh | 0.0027468 | 0.0027468 | 0.0027468 | 0.0 | 0.16 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 1.21 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.06626 | | | 3.88 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 695099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695099 -12.514373 -12.514373 1.8847541 -8.0081147 7.8775519 5.7848251 -12.514373 0 695100 -12.514379 -12.514379 -2.3440041 -2.3773249 -1.5521349 -3.1025525 -12.514379 0 695200 -12.5144 -12.5144 0.082973483 0.082421211 0.11203918 0.05446006 -12.5144 0 695300 -12.5144 -12.5144 0.00052108684 -0.008959641 0.018728296 -0.0082053949 -12.5144 0 695400 -12.5144 -12.5144 -0.014480945 -0.017176849 0.0003769338 -0.026642921 -12.5144 0 695500 -12.5144 -12.5144 -0.00030585336 -0.029297637 0.020299413 0.0080806631 -12.5144 0 695600 -12.5144 -12.5144 0.00042865402 0.00030313226 0.0023134528 -0.001330623 -12.5144 0 695700 -12.5144 -12.5144 -0.00056591141 -0.00033900975 -0.0013021877 -5.6536795e-05 -12.5144 0 695715 -12.5144 -12.5144 -0.00019916571 -0.00041604474 -7.3426842e-06 -0.0001741097 -12.5144 0 Loop time of 1.29994 on 1 procs for 616 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 = -12.5143729014 -12.5143997166 -12.5143997166 Force two-norm initial, final = 0.041548 1.56106e-06 Force max component initial, final = 0.0262086 1.36198e-06 Final line search alpha, max atom move = 1 1.36198e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 94.57 Neigh | 0.0041916 | 0.0041916 | 0.0041916 | 0.0 | 0.32 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 1.18 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.05017 | | | 3.86 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 9 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 : 695715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695715 -12.510532 -12.510532 6.0776975 -6.8556627 8.5753593 16.513396 -12.510532 0 695800 -12.510701 -12.510701 -0.032325491 -0.2776692 -0.20832758 0.38902031 -12.510701 0 695900 -12.510705 -12.510705 -0.094263566 -0.20850195 0.12435846 -0.19864721 -12.510705 0 696000 -12.510705 -12.510705 -0.0089488952 -0.0034471966 -0.021318869 -0.0020806202 -12.510705 0 696100 -12.510705 -12.510705 0.0013032559 0.0033895306 0.0016655933 -0.0011453562 -12.510705 0 696200 -12.510705 -12.510705 0.0048738912 0.0076587381 0.001560952 0.0054019835 -12.510705 0 696300 -12.510705 -12.510705 0.0018535317 0.0015254243 0.0067119123 -0.0026767415 -12.510705 0 696400 -12.510705 -12.510705 0.00030250904 0.00026491292 0.00011859657 0.00052401763 -12.510705 0 696500 -12.510705 -12.510705 0.0010796226 0.0016483979 0.00049318498 0.0010972849 -12.510705 0 696600 -12.510705 -12.510705 7.114794e-05 7.0617881e-05 6.5629032e-05 7.7196906e-05 -12.510705 0 696700 -12.510705 -12.510705 7.277426e-06 3.580164e-06 1.2589178e-05 5.6629365e-06 -12.510705 0 696730 -12.510705 -12.510705 -7.1689525e-07 4.2914315e-07 -5.2524094e-06 2.6725805e-06 -12.510705 0 Loop time of 2.12809 on 1 procs for 1015 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 = -12.5105320618 -12.5107048106 -12.5107048106 Force two-norm initial, final = 0.0659062 1.96265e-08 Force max component initial, final = 0.0540475 1.71916e-08 Final line search alpha, max atom move = 1 1.71916e-08 Iterations, force evaluations = 1015 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0007 | 2.0007 | 2.0007 | 0.0 | 94.01 Neigh | 0.0078743 | 0.0078743 | 0.0078743 | 0.0 | 0.37 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 1.28 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.05 Other | | 0.09104 | | | 4.28 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 696730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696730 -12.505471 -12.505471 7.8866311 -7.0677137 8.3952027 22.332404 -12.505471 0 696800 -12.505788 -12.505788 0.0079749372 0.37559913 -0.0021462925 -0.34952802 -12.505788 0 696900 -12.505792 -12.505792 0.0014034372 -0.0019271552 -0.0041609871 0.010298454 -12.505792 0 697000 -12.505792 -12.505792 4.5956871e-06 8.9491564e-05 6.0662329e-05 -0.00013636683 -12.505792 0 697085 -12.505792 -12.505792 2.8582286e-08 -1.509813e-06 2.1704699e-06 -5.7491006e-07 -12.505792 0 Loop time of 0.788038 on 1 procs for 355 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5054706399 -12.5057918188 -12.5057918188 Force two-norm initial, final = 0.0828985 1.25475e-07 Force max component initial, final = 0.0731071 2.34708e-08 Final line search alpha, max atom move = 0.5 1.17354e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7442 | 0.7442 | 0.7442 | 0.0 | 94.44 Neigh | 0.0081191 | 0.0081191 | 0.0081191 | 0.0 | 1.03 Comm | 0.0087929 | 0.0087929 | 0.0087929 | 0.0 | 1.12 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.04 Other | | 0.02654 | | | 3.37 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 697085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697085 -12.500234 -12.500234 8.4528012 -6.0345103 7.5419758 23.850938 -12.500234 0 697100 -12.500506 -12.500506 -1.2819085 -2.9974429 0.97567925 -1.8239618 -12.500506 0 697200 -12.50057 -12.50057 0.16931723 0.11484128 0.072855023 0.3202554 -12.50057 0 697300 -12.50057 -12.50057 0.062765179 0.11463559 -0.023305836 0.096965781 -12.50057 0 697400 -12.50057 -12.50057 0.006980001 0.016529067 0.0011837173 0.003227219 -12.50057 0 697500 -12.50057 -12.50057 0.00041392551 -0.00061777093 0.0033487211 -0.0014891737 -12.50057 0 697583 -12.50057 -12.50057 1.8131555e-05 9.4113886e-05 3.6118096e-05 -7.5837316e-05 -12.50057 0 Loop time of 0.992411 on 1 procs for 498 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5002335595 -12.50057045 -12.50057045 Force two-norm initial, final = 0.085824 7.99059e-07 Force max component initial, final = 0.0781007 3.08309e-07 Final line search alpha, max atom move = 0.5 1.54155e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93174 | 0.93174 | 0.93174 | 0.0 | 93.89 Neigh | 0.010418 | 0.010418 | 0.010418 | 0.0 | 1.05 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 1.24 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.05 Other | | 0.03735 | | | 3.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 697583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697583 -12.495379 -12.495379 7.9541419 -4.9567171 6.3922842 22.426859 -12.495379 0 697600 -12.49563 -12.49563 2.8099818 6.7984583 1.545653 0.085834196 -12.49563 0 697700 -12.495673 -12.495673 0.026869094 0.32867339 0.017082119 -0.26514822 -12.495673 0 697800 -12.495673 -12.495673 0.017248738 0.029964153 0.020110135 0.0016719268 -12.495673 0 697900 -12.495673 -12.495673 0.045482859 0.008747408 0.084707739 0.042993428 -12.495673 0 698000 -12.495673 -12.495673 -0.00031114041 0.00036738359 0.00072565041 -0.0020264552 -12.495673 0 698100 -12.495673 -12.495673 -0.00018878918 -0.00032872443 -0.00018382445 -5.3818669e-05 -12.495673 0 698200 -12.495673 -12.495673 -5.2131704e-07 1.3977373e-06 -9.8678661e-07 -1.9749018e-06 -12.495673 0 698300 -12.495673 -12.495673 -3.6964357e-09 -1.4268805e-09 -7.0779785e-09 -2.5844479e-09 -12.495673 0 698326 -12.495673 -12.495673 3.8513169e-10 8.0542604e-10 3.59967e-10 -9.9979572e-12 -12.495673 0 Loop time of 2.13597 on 1 procs for 743 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4953789379 -12.4956733806 -12.4956733806 Force two-norm initial, final = 0.0795538 8.93068e-12 Force max component initial, final = 0.0734581 2.63912e-12 Final line search alpha, max atom move = 0.5 1.31956e-12 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0169 | 2.0169 | 2.0169 | 0.0 | 94.43 Neigh | 0.022215 | 0.022215 | 0.022215 | 0.0 | 1.04 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 0.90 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.07675 | | | 3.59 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 698326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698326 -12.49128 -12.49128 6.4350875 -4.4579696 4.7752654 18.987967 -12.49128 0 698400 -12.491484 -12.491484 0.093838925 0.83235711 -0.18867624 -0.36216409 -12.491484 0 698500 -12.491491 -12.491491 0.0080164134 0.0084892046 0.0055106562 0.010049379 -12.491491 0 698573 -12.491491 -12.491491 0.00014739762 -3.2749316e-05 0.00016924343 0.00030569874 -12.491491 0 Loop time of 0.603627 on 1 procs for 247 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4912801114 -12.4914907508 -12.4914907508 Force two-norm initial, final = 0.0670142 2.42308e-06 Force max component initial, final = 0.062211 1.00153e-06 Final line search alpha, max atom move = 1 1.00153e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56445 | 0.56445 | 0.56445 | 0.0 | 93.51 Neigh | 0.0087335 | 0.0087335 | 0.0087335 | 0.0 | 1.45 Comm | 0.0072303 | 0.0072303 | 0.0072303 | 0.0 | 1.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.05 Other | | 0.02291 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 698573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698573 -12.488122 -12.488122 4.885901 -2.9984418 3.0177886 14.638356 -12.488122 0 698600 -12.488236 -12.488236 0.54248893 0.66489729 0.54426898 0.41830052 -12.488236 0 698700 -12.488246 -12.488246 -0.10471154 0.018183076 -0.19428593 -0.13803178 -12.488246 0 698800 -12.488246 -12.488246 -0.12328642 -0.21812545 -0.0070015703 -0.14473224 -12.488246 0 698900 -12.488247 -12.488247 -0.073712078 -0.14525933 0.0048176564 -0.080694561 -12.488247 0 699000 -12.488247 -12.488247 -0.031965821 -0.01596298 -0.070691594 -0.0092428873 -12.488247 0 699100 -12.488247 -12.488247 -0.03138292 -0.048461746 -0.054846297 0.0091592821 -12.488247 0 699200 -12.488247 -12.488247 0.0061858348 0.012042264 0.0025264406 0.0039888 -12.488247 0 699300 -12.488247 -12.488247 -0.0037929921 0.0053579316 0.0034438016 -0.02018071 -12.488247 0 699359 -12.488247 -12.488247 -0.00012658187 -0.0001221609 -0.00012320444 -0.00013438026 -12.488247 0 Loop time of 2.07231 on 1 procs for 786 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 = -12.4881217642 -12.4882472175 -12.4882472175 Force two-norm initial, final = 0.0508986 7.73706e-07 Force max component initial, final = 0.0479711 4.40361e-07 Final line search alpha, max atom move = 1 4.40361e-07 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9749 | 1.9749 | 1.9749 | 0.0 | 95.30 Neigh | 0.0043344 | 0.0043344 | 0.0043344 | 0.0 | 0.21 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 1.02 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.07095 | | | 3.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 699359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699359 -12.48598 -12.48598 3.8502881 -1.3690042 2.8803039 10.039565 -12.48598 0 699400 -12.486036 -12.486036 0.024747817 0.24052985 -0.07361669 -0.09266971 -12.486036 0 699500 -12.486039 -12.486039 -0.0068890011 0.058398085 -0.15182594 0.072760849 -12.486039 0 699600 -12.486039 -12.486039 -0.017153825 -0.029970719 0.004975712 -0.026466467 -12.486039 0 699700 -12.486039 -12.486039 0.0011639635 0.00036586942 0.0097701339 -0.0066441127 -12.486039 0 699800 -12.486039 -12.486039 0.0080486739 0.018268744 0.016545401 -0.010668124 -12.486039 0 699900 -12.486039 -12.486039 0.0020988275 0.0047506763 0.0015500846 -4.2785108e-06 -12.486039 0 700000 -12.486039 -12.486039 4.9785472e-05 0.00014390463 3.1266149e-05 -2.5814362e-05 -12.486039 0 700065 -12.486039 -12.486039 -7.4037818e-08 -2.0742195e-07 4.6608082e-08 -6.1299582e-08 -12.486039 0 Loop time of 1.7614 on 1 procs for 706 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4859798081 -12.4860391996 -12.4860391996 Force two-norm initial, final = 0.0351586 7.73008e-08 Force max component initial, final = 0.0329063 1.46547e-08 Final line search alpha, max atom move = 0.5 7.32733e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6715 | 1.6715 | 1.6715 | 0.0 | 94.90 Neigh | 0.0040438 | 0.0040438 | 0.0040438 | 0.0 | 0.23 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.93 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.04 Other | | 0.06857 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 700065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700065 -12.484894 -12.484894 1.7350624 -0.86333521 1.1963018 4.8722206 -12.484894 0 700100 -12.484907 -12.484907 -0.077024811 -0.08737716 -0.067329566 -0.076367709 -12.484907 0 700200 -12.484908 -12.484908 -0.054269083 -0.0051072351 0.016952166 -0.17465218 -12.484908 0 700300 -12.484908 -12.484908 -0.014537259 -0.0021134603 -0.0046111895 -0.036887128 -12.484908 0 700400 -12.484908 -12.484908 -0.0068901574 -0.0021559889 -0.0047571893 -0.013757294 -12.484908 0 700500 -12.484908 -12.484908 0.00017034321 0.00023709329 3.3912781e-06 0.00027054507 -12.484908 0 700588 -12.484908 -12.484908 0.00010061333 -5.5354728e-06 0.00024340868 6.396678e-05 -12.484908 0 Loop time of 1.17588 on 1 procs for 523 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 = -12.4848939712 -12.4849079934 -12.4849079934 Force two-norm initial, final = 0.0169883 8.50557e-07 Force max component initial, final = 0.0159717 7.97968e-07 Final line search alpha, max atom move = 1 7.97968e-07 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 92.32 Neigh | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 0.22 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 1.03 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.04 Other | | 0.07506 | | | 6.38 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 700588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700588 -12.484932 -12.484932 -0.070994816 0.29835608 -0.26556953 -0.245771 -12.484932 0 700600 -12.484932 -12.484932 -0.036270294 -0.017325103 0.026158442 -0.11764422 -12.484932 0 700700 -12.484932 -12.484932 0.0028610749 0.0011646772 0.0013624797 0.0060560678 -12.484932 0 700800 -12.484932 -12.484932 -0.00029177752 -0.0003064291 -0.00029141353 -0.00027748994 -12.484932 0 700900 -12.484932 -12.484932 0.00016925227 0.00026810039 0.00025946304 -1.9806621e-05 -12.484932 0 701000 -12.484932 -12.484932 8.3245646e-06 4.3353997e-06 4.9965918e-06 1.5641702e-05 -12.484932 0 701100 -12.484932 -12.484932 -2.3388708e-06 -3.6197012e-06 -3.4188246e-06 2.1913317e-08 -12.484932 0 701200 -12.484932 -12.484932 -3.8086283e-10 2.8721207e-08 2.4191949e-08 -5.4055744e-08 -12.484932 0 701298 -12.484932 -12.484932 1.7056451e-09 1.9305876e-09 1.7127943e-09 1.4735533e-09 -12.484932 0 Loop time of 1.36564 on 1 procs for 710 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 = -12.4849322276 -12.484932272 -12.484932272 Force two-norm initial, final = 0.00154696 1.29964e-11 Force max component initial, final = 0.000978109 6.32904e-12 Final line search alpha, max atom move = 0.5 3.16452e-12 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.19 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.0534 | | | 3.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 701298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701298 -12.486019 -12.486019 -1.7852108 0.9839953 -1.1937965 -5.1458313 -12.486019 0 701300 -12.48602 -12.48602 -0.46143008 -0.61284393 -0.61220246 -0.15924386 -12.48602 0 701400 -12.486035 -12.486035 -0.023138989 -0.092584834 0.038765297 -0.01559743 -12.486035 0 701500 -12.486035 -12.486035 -0.024695569 -0.0071621034 0.028575314 -0.095499916 -12.486035 0 701600 -12.486035 -12.486035 -0.054044167 -0.055736739 0.012370832 -0.11876659 -12.486035 0 701700 -12.486036 -12.486036 -0.038153764 -0.034424924 0.0035840824 -0.083620451 -12.486036 0 701800 -12.486036 -12.486036 -0.0048341547 -0.022013693 0.0087478709 -0.0012366419 -12.486036 0 701900 -12.486036 -12.486036 -0.0018630137 -0.014487681 0.0023342581 0.0065643819 -12.486036 0 702000 -12.486036 -12.486036 -0.0054186558 -0.0072321924 -0.0034669102 -0.0055568649 -12.486036 0 702100 -12.486036 -12.486036 0.002033177 0.00060063797 0.0023059626 0.0031929304 -12.486036 0 702200 -12.486036 -12.486036 -0.00022641839 -0.0001728926 -0.00014198227 -0.00036438028 -12.486036 0 702300 -12.486036 -12.486036 3.619757e-05 4.6148517e-05 2.8726473e-05 3.3717719e-05 -12.486036 0 702355 -12.486036 -12.486036 2.851287e-08 1.378453e-07 -1.3994462e-07 8.763793e-08 -12.486036 0 Loop time of 2.26243 on 1 procs for 1057 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.486019048 -12.4860355967 -12.4860355967 Force two-norm initial, final = 0.0179437 5.12384e-08 Force max component initial, final = 0.0168697 1.2961e-08 Final line search alpha, max atom move = 0.5 6.48048e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1551 | 2.1551 | 2.1551 | 0.0 | 95.26 Neigh | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.06 Comm | 0.024449 | 0.024449 | 0.024449 | 0.0 | 1.08 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.05 Other | | 0.08017 | | | 3.54 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 702355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702355 -12.48815 -12.48815 -3.7624911 1.4072113 -2.776199 -9.9184857 -12.48815 0 702400 -12.48821 -12.48821 -0.043760013 -0.087014976 0.19037921 -0.23464427 -12.48821 0 702500 -12.488212 -12.488212 -0.072832479 0.1631878 -0.41418817 0.032502926 -12.488212 0 702600 -12.488212 -12.488212 -0.054601315 -0.088595693 0.05795497 -0.13316322 -12.488212 0 702700 -12.488213 -12.488213 -0.029379376 -0.00022900574 -0.09147752 0.0035683971 -12.488213 0 702800 -12.488213 -12.488213 0.0031757901 0.0011943663 0.0025970608 0.0057359433 -12.488213 0 702900 -12.488213 -12.488213 0.00052591281 0.00032967167 0.00042107176 0.000826995 -12.488213 0 703000 -12.488213 -12.488213 3.5399851e-05 2.5038699e-05 3.6160599e-05 4.5000255e-05 -12.488213 0 703100 -12.488213 -12.488213 -2.6952276e-06 -1.220541e-05 -5.1535208e-07 4.635079e-06 -12.488213 0 703200 -12.488213 -12.488213 6.1957807e-08 1.7985531e-07 -2.0676779e-07 2.127859e-07 -12.488213 0 703257 -12.488213 -12.488213 1.8877519e-09 8.3294838e-09 -5.8908771e-09 3.2246491e-09 -12.488213 0 Loop time of 1.86749 on 1 procs for 902 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 = -12.4881502152 -12.4882128456 -12.4882128456 Force two-norm initial, final = 0.0347095 3.77244e-11 Force max component initial, final = 0.0325137 2.73003e-11 Final line search alpha, max atom move = 1 2.73003e-11 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7468 | 1.7468 | 1.7468 | 0.0 | 93.54 Neigh | 0.031119 | 0.031119 | 0.031119 | 0.0 | 1.67 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 1.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.04 Other | | 0.06647 | | | 3.56 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 703257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703257 -12.491285 -12.491285 -4.5892806 2.9116054 -2.7578737 -13.921573 -12.491285 0 703300 -12.491406 -12.491406 0.30440238 1.5844896 -1.5566163 0.88533382 -12.491406 0 703400 -12.491409 -12.491409 0.09358741 0.16440466 -0.03441322 0.1507708 -12.491409 0 703500 -12.49141 -12.49141 0.16995045 0.23766666 0.14051171 0.13167299 -12.49141 0 703600 -12.491411 -12.491411 -0.01582942 0.010602354 0.029437357 -0.087527969 -12.491411 0 703700 -12.491411 -12.491411 -0.0049827631 -0.012974095 0.035322242 -0.037296436 -12.491411 0 703800 -12.491411 -12.491411 0.0035782551 0.0037329893 0.0028549404 0.0041468356 -12.491411 0 703816 -12.491411 -12.491411 -5.0697315e-05 -0.00059113236 -0.00016763159 0.00060667201 -12.491411 0 Loop time of 1.15002 on 1 procs for 559 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 = -12.4912854812 -12.4914114281 -12.4914114281 Force two-norm initial, final = 0.0483863 4.13071e-06 Force max component initial, final = 0.0456297 1.98851e-06 Final line search alpha, max atom move = 1 1.98851e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 94.80 Neigh | 0.0051246 | 0.0051246 | 0.0051246 | 0.0 | 0.45 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 1.18 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.04042 | | | 3.51 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 703816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703816 -12.495351 -12.495351 -5.2102546 5.0270667 -4.0461098 -16.611721 -12.495351 0 703900 -12.495544 -12.495544 0.034998543 -0.014994011 -0.06145957 0.18144921 -12.495544 0 704000 -12.495545 -12.495545 -0.0078974339 -0.016595279 0.015360481 -0.022457503 -12.495545 0 704100 -12.495545 -12.495545 0.018006598 0.0044595979 0.02363252 0.025927677 -12.495545 0 704200 -12.495545 -12.495545 0.0026873928 -0.004618785 -0.0033724104 0.016053374 -12.495545 0 704300 -12.495545 -12.495545 -0.0036334075 -0.0041346482 0.0068089891 -0.013574563 -12.495545 0 704400 -12.495545 -12.495545 0.0019109958 -0.0037453175 0.0039635193 0.0055147857 -12.495545 0 704500 -12.495545 -12.495545 -0.0031097968 -0.0056753778 0.0020231359 -0.0056771487 -12.495545 0 704542 -12.495545 -12.495545 0.00023147299 3.6142021e-05 0.00050589274 0.00015238419 -12.495545 0 Loop time of 1.33247 on 1 procs for 726 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 = -12.4953513779 -12.4955449438 -12.4955449438 Force two-norm initial, final = 0.0595429 1.96978e-06 Force max component initial, final = 0.0544372 1.65756e-06 Final line search alpha, max atom move = 1 1.65756e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 94.23 Neigh | 0.007534 | 0.007534 | 0.007534 | 0.0 | 0.57 Comm | 0.01749 | 0.01749 | 0.01749 | 0.0 | 1.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.05113 | | | 3.84 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 704542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704542 -12.500104 -12.500104 -7.1326355 4.4921067 -5.6744268 -20.215586 -12.500104 0 704600 -12.500384 -12.500384 -0.51086799 -1.065535 0.32038566 -0.78745463 -12.500384 0 704700 -12.50039 -12.50039 0.02546306 -0.044848005 -0.15713052 0.27836771 -12.50039 0 704800 -12.50039 -12.50039 0.048021626 0.038959056 0.030568836 0.074536987 -12.50039 0 704900 -12.50039 -12.50039 -0.013038772 -0.016574107 -0.01333416 -0.0092080486 -12.50039 0 705000 -12.50039 -12.50039 0.0060663311 0.014456542 0.0080117386 -0.0042692876 -12.50039 0 705100 -12.50039 -12.50039 0.0028675567 0.0026445098 0.003415437 0.0025427233 -12.50039 0 705200 -12.50039 -12.50039 0.00019812184 0.00013729159 2.4237174e-05 0.00043283677 -12.50039 0 705248 -12.50039 -12.50039 -3.6445741e-08 -1.3438821e-06 8.1353094e-07 4.210139e-07 -12.50039 0 Loop time of 2.93095 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5001044182 -12.5003901975 -12.5003901975 Force two-norm initial, final = 0.0716592 1.12201e-07 Force max component initial, final = 0.0662336 2.42499e-08 Final line search alpha, max atom move = 0.5 1.21249e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7422 | 2.7422 | 2.7422 | 0.0 | 93.56 Neigh | 0.026788 | 0.026788 | 0.026788 | 0.0 | 0.91 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 0.62 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.03 Other | | 0.143 | | | 4.88 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 27 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 : 705248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705248 -12.505264 -12.505264 -7.5006835 5.3811369 -6.6428039 -21.240384 -12.505264 0 705300 -12.505563 -12.505563 0.37835209 0.45445653 0.57604388 0.10455585 -12.505563 0 705400 -12.505574 -12.505574 0.026448526 0.12877274 0.026456747 -0.075883906 -12.505574 0 705500 -12.505574 -12.505574 -0.0059584596 -0.024363492 0.023668055 -0.017179942 -12.505574 0 705600 -12.505574 -12.505574 0.0024211327 0.0035771441 0.00030896623 0.0033772877 -12.505574 0 705700 -12.505574 -12.505574 -0.0016683376 -0.0016940998 -0.0014061385 -0.0019047744 -12.505574 0 705800 -12.505574 -12.505574 -3.5120697e-06 -4.7388839e-06 -3.9451366e-06 -1.8521885e-06 -12.505574 0 705900 -12.505574 -12.505574 -1.2399028e-08 -1.0495347e-08 -2.0457749e-08 -6.2439879e-09 -12.505574 0 705972 -12.505574 -12.505574 -1.4241056e-10 -5.6640593e-10 5.2517252e-10 -3.8599827e-10 -12.505574 0 Loop time of 1.91686 on 1 procs for 724 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 = -12.5052637377 -12.5055741408 -12.5055741408 Force two-norm initial, final = 0.076367 3.31873e-12 Force max component initial, final = 0.0695708 1.85442e-12 Final line search alpha, max atom move = 1 1.85442e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7579 | 1.7579 | 1.7579 | 0.0 | 91.71 Neigh | 0.026807 | 0.026807 | 0.026807 | 0.0 | 1.40 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.93 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.04 Other | | 0.1135 | | | 5.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 705972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705972 -12.510082 -12.510082 -6.8758601 6.3068293 -7.3773359 -19.557074 -12.510082 0 706000 -12.510314 -12.510314 0.24418975 0.43772784 -1.0392952 1.3341366 -12.510314 0 706100 -12.510356 -12.510356 0.012635965 -0.39041052 -0.14261897 0.57093738 -12.510356 0 706200 -12.510358 -12.510358 -0.01956229 -0.035035631 -0.026746778 0.003095538 -12.510358 0 706300 -12.510358 -12.510358 -0.041013695 0.0028079003 -0.093449057 -0.032399929 -12.510358 0 706400 -12.510358 -12.510358 -8.0648432e-05 0.00041545006 0.0014696918 -0.0021270872 -12.510358 0 706500 -12.510358 -12.510358 2.5176475e-05 -1.6798257e-05 -1.385297e-05 0.00010618065 -12.510358 0 706560 -12.510358 -12.510358 6.5440046e-06 4.2598731e-06 5.9375452e-06 9.4345955e-06 -12.510358 0 Loop time of 1.19344 on 1 procs for 588 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 = -12.5100815734 -12.5103577637 -12.5103577637 Force two-norm initial, final = 0.0727361 4.62209e-08 Force max component initial, final = 0.0640394 3.08951e-08 Final line search alpha, max atom move = 1 3.08951e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 94.19 Neigh | 0.0079527 | 0.0079527 | 0.0079527 | 0.0 | 0.67 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 1.20 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.04625 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 706560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706560 -12.513691 -12.513691 -5.3026579 6.2160567 -7.7663509 -14.35768 -12.513691 0 706600 -12.513829 -12.513829 -0.017753512 -0.18437407 0.12045847 0.01065506 -12.513829 0 706700 -12.513836 -12.513836 -0.080060343 -0.044607028 0.058803924 -0.25437792 -12.513836 0 706800 -12.513836 -12.513836 -0.018656404 -0.015074881 0.042752391 -0.083646722 -12.513836 0 706900 -12.513836 -12.513836 -0.0033581645 0.016370402 -0.0056761684 -0.020768727 -12.513836 0 707000 -12.513836 -12.513836 -0.0013440151 -0.0038911275 -0.0040900007 0.0039490829 -12.513836 0 707046 -12.513836 -12.513836 -1.9401242e-05 -0.00059257128 -0.00034485794 0.00087922549 -12.513836 0 Loop time of 1.22209 on 1 procs for 486 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 = -12.5136907703 -12.5138364758 -12.5138364758 Force two-norm initial, final = 0.0580323 3.77116e-06 Force max component initial, final = 0.0470013 2.87836e-06 Final line search alpha, max atom move = 1 2.87836e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 91.78 Neigh | 0.005338 | 0.005338 | 0.005338 | 0.0 | 0.44 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 0.98 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.04 Other | | 0.08255 | | | 6.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 707046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707046 -12.514793 -12.514793 -0.66242491 7.9920192 -6.6241835 -3.3551104 -12.514793 0 707100 -12.514807 -12.514807 -0.037601315 -0.0048767755 0.010568438 -0.11849561 -12.514807 0 707200 -12.514807 -12.514807 -0.01118408 -0.016511813 -0.015375175 -0.0016652506 -12.514807 0 707300 -12.514807 -12.514807 -0.0083826266 -0.010697295 -0.0076412385 -0.0068093461 -12.514807 0 707390 -12.514807 -12.514807 5.6990999e-05 5.4400618e-05 3.7943152e-05 7.8629227e-05 -12.514807 0 Loop time of 0.748852 on 1 procs for 344 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5147925957 -12.5148069851 -12.5148069851 Force two-norm initial, final = 0.035816 3.86289e-07 Force max component initial, final = 0.0261579 2.57362e-07 Final line search alpha, max atom move = 1 2.57362e-07 Iterations, force evaluations = 344 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70008 | 0.70008 | 0.70008 | 0.0 | 93.49 Neigh | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.18 Comm | 0.0081563 | 0.0081563 | 0.0081563 | 0.0 | 1.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.05 Other | | 0.03884 | | | 5.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 707390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707390 -12.512414 -12.512414 3.6965996 7.7498522 -6.4606342 9.8005808 -12.512414 0 707400 -12.512461 -12.512461 -1.7941585 1.9517307 -4.3413061 -2.9929001 -12.512461 0 707500 -12.512477 -12.512477 0.12336117 -0.028739774 0.19744498 0.20137832 -12.512477 0 707600 -12.512478 -12.512478 -0.026723704 -0.00021358468 -0.024534167 -0.055423361 -12.512478 0 707700 -12.512478 -12.512478 0.017390409 0.040212462 -0.010379167 0.02233793 -12.512478 0 707800 -12.512478 -12.512478 0.0013978829 -0.0027725687 0.0057711845 0.001195033 -12.512478 0 707900 -12.512478 -12.512478 -0.00057276191 0.0025193592 -0.0027507094 -0.0014869355 -12.512478 0 708000 -12.512478 -12.512478 -0.0015175161 -0.0032861515 -0.00043195549 -0.00083444124 -12.512478 0 708100 -12.512478 -12.512478 5.4064925e-06 1.3787734e-05 -1.7537662e-05 1.9969406e-05 -12.512478 0 708144 -12.512478 -12.512478 -1.3055479e-05 1.4418044e-05 -5.3922419e-06 -4.819224e-05 -12.512478 0 Loop time of 1.51402 on 1 procs for 754 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 = -12.5124137944 -12.5124783527 -12.5124783527 Force two-norm initial, final = 0.0465376 1.74822e-07 Force max component initial, final = 0.0320765 1.57725e-07 Final line search alpha, max atom move = 1 1.57725e-07 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 94.91 Neigh | 0.0024128 | 0.0024128 | 0.0024128 | 0.0 | 0.16 Comm | 0.017474 | 0.017474 | 0.017474 | 0.0 | 1.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.05631 | | | 3.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 708144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708144 -12.506461 -12.506461 9.1346105 7.2020832 -5.1141305 25.315879 -12.506461 0 708200 -12.506834 -12.506834 0.27867693 0.4637979 0.14199634 0.23023656 -12.506834 0 708300 -12.50685 -12.50685 -0.066666469 -0.059780639 -0.078631882 -0.061586886 -12.50685 0 708400 -12.506851 -12.506851 0.0097874853 0.0046771521 -0.0055730349 0.030258339 -12.506851 0 708500 -12.506851 -12.506851 -0.00060296505 0.010212994 0.010651076 -0.022672965 -12.506851 0 708600 -12.506851 -12.506851 0.0022776025 -0.0093328216 0.0063307194 0.0098349097 -12.506851 0 708700 -12.506851 -12.506851 -0.00036863971 0.0010754077 -0.0003089865 -0.0018723404 -12.506851 0 708800 -12.506851 -12.506851 -0.00030594488 -0.00072128321 -0.0015116353 0.0013150838 -12.506851 0 708849 -12.506851 -12.506851 7.9550127e-06 4.6383678e-05 -0.00013189856 0.00010937992 -12.506851 0 Loop time of 1.54363 on 1 procs for 705 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.506460678 -12.5068506182 -12.5068506182 Force two-norm initial, final = 0.0895008 7.6556e-07 Force max component initial, final = 0.0828667 4.31929e-07 Final line search alpha, max atom move = 0.5 2.15965e-07 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 94.92 Neigh | 0.0053942 | 0.0053942 | 0.0053942 | 0.0 | 0.35 Comm | 0.017102 | 0.017102 | 0.017102 | 0.0 | 1.11 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.04 Other | | 0.05519 | | | 3.58 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 708849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708849 -12.498008 -12.498008 12.468321 3.6528454 -3.5073832 37.2595 -12.498008 0 708900 -12.498784 -12.498784 0.08665523 0.1791703 -0.0098002172 0.090595604 -12.498784 0 709000 -12.498824 -12.498824 -0.23249314 -0.23229502 -0.30215573 -0.16302866 -12.498824 0 709100 -12.498824 -12.498824 0.0078648323 -0.15497128 0.13618567 0.042380105 -12.498824 0 709200 -12.498825 -12.498825 0.039546919 0.056457998 0.030356395 0.031826363 -12.498825 0 709300 -12.498825 -12.498825 -0.0040561213 -0.003862786 0.0095296498 -0.017835228 -12.498825 0 709400 -12.498825 -12.498825 6.1465024e-05 0.00020637788 0.00011933307 -0.00014131588 -12.498825 0 709491 -12.498825 -12.498825 -1.6167139e-06 -2.5792794e-06 -2.4339044e-06 1.6304196e-07 -12.498825 0 Loop time of 1.29842 on 1 procs for 642 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 = -12.498007533 -12.4988247961 -12.4988247961 Force two-norm initial, final = 0.125854 1.36602e-08 Force max component initial, final = 0.122 8.44946e-09 Final line search alpha, max atom move = 1 8.44946e-09 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 93.99 Neigh | 0.013868 | 0.013868 | 0.013868 | 0.0 | 1.07 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 1.20 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.05 Other | | 0.04777 | | | 3.68 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 709491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709491 -12.488356 -12.488356 15.724503 2.5071049 -1.7919753 46.458379 -12.488356 0 709500 -12.489167 -12.489167 3.6329597 6.3168605 8.0606812 -3.4786627 -12.489167 0 709600 -12.48952 -12.48952 -0.05016935 -0.012565017 -0.091171777 -0.046771257 -12.48952 0 709700 -12.489528 -12.489528 -0.019441374 -0.022616899 -0.039252029 0.003544807 -12.489528 0 709800 -12.489528 -12.489528 -0.059527263 -0.14043279 -0.0254125 -0.012736496 -12.489528 0 709900 -12.489528 -12.489528 0.01152879 0.028100693 0.017963328 -0.011477651 -12.489528 0 710000 -12.489528 -12.489528 0.0047981615 0.012820113 0.00056347281 0.0010108982 -12.489528 0 710100 -12.489528 -12.489528 0.0020738426 0.0072951914 0.0010788352 -0.0021524987 -12.489528 0 710200 -12.489528 -12.489528 0.0014377369 -0.0079860192 -0.0032079148 0.015507145 -12.489528 0 710300 -12.489528 -12.489528 -0.0023924046 -0.0016371566 -0.0009914748 -0.0045485824 -12.489528 0 710348 -12.489528 -12.489528 -8.3180055e-06 -1.8253496e-05 -2.7679814e-05 2.0979294e-05 -12.489528 0 Loop time of 1.73814 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 = -12.4883556304 -12.4895282395 -12.4895282395 Force two-norm initial, final = 0.155736 1.36958e-07 Force max component initial, final = 0.152183 9.07157e-08 Final line search alpha, max atom move = 1 9.07157e-08 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6312 | 1.6312 | 1.6312 | 0.0 | 93.85 Neigh | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.95 Comm | 0.021937 | 0.021937 | 0.021937 | 0.0 | 1.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.05 Other | | 0.06741 | | | 3.88 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 710348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710348 -12.478719 -12.478719 17.439782 2.4990822 -0.0095704003 49.829835 -12.478719 0 710400 -12.479979 -12.479979 0.16585497 0.25900392 -0.011520676 0.25008166 -12.479979 0 710500 -12.480023 -12.480023 -0.08112147 -0.12582013 0.15462965 -0.27217392 -12.480023 0 710600 -12.480024 -12.480024 -0.031694055 -0.023230206 -0.026036802 -0.045815157 -12.480024 0 710700 -12.480024 -12.480024 -0.001978643 -0.0011028727 -0.0010974964 -0.00373556 -12.480024 0 710800 -12.480024 -12.480024 0.016915723 0.011314377 0.0096732768 0.029759515 -12.480024 0 710900 -12.480024 -12.480024 0.007646653 0.0054156273 0.007209705 0.010314627 -12.480024 0 711000 -12.480024 -12.480024 0.0042309613 0.0047411915 0.0031583928 0.0047932997 -12.480024 0 711100 -12.480024 -12.480024 -0.0069077446 -0.00097972636 -0.0084213261 -0.011322181 -12.480024 0 711200 -12.480024 -12.480024 -0.0016085323 -0.001813408 -0.0012282023 -0.0017839865 -12.480024 0 711300 -12.480024 -12.480024 -3.385847e-05 -9.6701135e-05 -9.0425685e-06 4.1682944e-06 -12.480024 0 711400 -12.480024 -12.480024 -9.0689186e-08 -1.0550839e-05 -1.5520471e-06 1.1830819e-05 -12.480024 0 711410 -12.480024 -12.480024 8.1711992e-09 1.1162223e-06 -9.4021974e-07 -1.5148892e-07 -12.480024 0 Loop time of 2.3026 on 1 procs for 1062 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4787193245 -12.4800237293 -12.4800237293 Force two-norm initial, final = 0.166864 5.23995e-09 Force max component initial, final = 0.163311 3.66081e-09 Final line search alpha, max atom move = 0.5 1.8304e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1763 | 2.1763 | 2.1763 | 0.0 | 94.52 Neigh | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.77 Comm | 0.026186 | 0.026186 | 0.026186 | 0.0 | 1.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.05 Other | | 0.08105 | | | 3.52 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 711410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711410 -12.469787 -12.469787 16.088689 -0.17337911 -0.043956181 48.483401 -12.469787 0 711500 -12.470999 -12.470999 -1.2403069 -1.1795149 -1.5113137 -1.030092 -12.470999 0 711600 -12.471005 -12.471005 0.084413868 0.021305774 0.10812433 0.1238115 -12.471005 0 711700 -12.471005 -12.471005 0.021631123 0.028483481 0.040918029 -0.0045081417 -12.471005 0 711800 -12.471005 -12.471005 0.0020055365 0.0029752013 -0.0023346841 0.0053760923 -12.471005 0 711900 -12.471005 -12.471005 0.00059262975 -0.0033635093 0.0027939754 0.0023474231 -12.471005 0 712000 -12.471005 -12.471005 0.00052135974 -0.00027438309 0.0017412267 9.7235562e-05 -12.471005 0 712100 -12.471005 -12.471005 -0.00010973806 -5.1620856e-05 -8.4014409e-05 -0.00019357891 -12.471005 0 712116 -12.471005 -12.471005 1.890538e-08 -1.6850873e-07 3.0606773e-07 -8.0842859e-08 -12.471005 0 Loop time of 1.46585 on 1 procs for 706 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4697871208 -12.4710053543 -12.4710053543 Force two-norm initial, final = 0.16215 2.99678e-08 Force max component initial, final = 0.158992 6.16598e-09 Final line search alpha, max atom move = 0.5 3.08299e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 93.21 Neigh | 0.012871 | 0.012871 | 0.012871 | 0.0 | 0.88 Comm | 0.017223 | 0.017223 | 0.017223 | 0.0 | 1.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.06868 | | | 4.69 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712116 -12.461878 -12.461878 14.957386 -1.5065508 0.68533679 45.693372 -12.461878 0 712200 -12.46291 -12.46291 -1.2244169 0.25554701 -1.9947503 -1.9340474 -12.46291 0 712300 -12.462928 -12.462928 0.0025145015 -0.0059727405 0.0030959836 0.010420261 -12.462928 0 712400 -12.462928 -12.462928 0.070551714 0.099754621 -0.0010449711 0.11294549 -12.462928 0 712500 -12.462928 -12.462928 -0.00036374368 0.00026384381 -0.0045391728 0.0031840979 -12.462928 0 712600 -12.462929 -12.462929 0.00027489967 0.00024506283 0.00030885164 0.00027078455 -12.462929 0 712700 -12.462929 -12.462929 4.3616278e-06 2.2720537e-05 1.7893394e-05 -2.7529047e-05 -12.462929 0 712726 -12.462929 -12.462929 -1.0279758e-07 -3.2242126e-05 6.8032313e-05 -3.6098579e-05 -12.462929 0 Loop time of 1.29315 on 1 procs for 610 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 = -12.4618778576 -12.4629285033 -12.4629285033 Force two-norm initial, final = 0.152825 2.74627e-07 Force max component initial, final = 0.14993 2.23338e-07 Final line search alpha, max atom move = 1 2.23338e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2156 | 1.2156 | 1.2156 | 0.0 | 94.01 Neigh | 0.012442 | 0.012442 | 0.012442 | 0.0 | 0.96 Comm | 0.015713 | 0.015713 | 0.015713 | 0.0 | 1.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.04854 | | | 3.75 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 712726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712726 -12.46133 -12.46133 2.5938533 0.62312819 -0.90723415 8.0656658 -12.46133 0 712800 -12.461365 -12.461365 0.29318199 0.19997165 0.23215281 0.44742151 -12.461365 0 712900 -12.461366 -12.461366 -0.026894977 -0.053640744 0.039896871 -0.066941059 -12.461366 0 713000 -12.461367 -12.461367 -0.015929818 -0.023880921 0.067001137 -0.090909669 -12.461367 0 713100 -12.461367 -12.461367 0.029924279 0.063256305 0.051181602 -0.024665071 -12.461367 0 713200 -12.461367 -12.461367 0.0031102885 0.0024577835 0.0024995386 0.0043735435 -12.461367 0 713300 -12.461367 -12.461367 -0.00010484133 -0.0017342632 -0.0017296223 0.0031493615 -12.461367 0 713400 -12.461367 -12.461367 -0.0036180785 -0.0047572533 -0.0048765348 -0.0012204474 -12.461367 0 713496 -12.461367 -12.461367 0.00014033126 0.00019502956 0.00042863863 -0.00020267441 -12.461367 0 Loop time of 1.53224 on 1 procs for 770 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 = -12.4613296765 -12.4613668385 -12.4613668385 Force two-norm initial, final = 0.0272161 1.69521e-06 Force max component initial, final = 0.0264799 1.4074e-06 Final line search alpha, max atom move = 1 1.4074e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 94.53 Neigh | 0.0047698 | 0.0047698 | 0.0047698 | 0.0 | 0.31 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 1.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.05969 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 713496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713496 -12.453487 -12.453487 12.855554 -1.7474857 0.20547337 40.108675 -12.453487 0 713500 -12.453596 -12.453596 -18.462396 -30.654288 -32.513607 7.7807055 -12.453596 0 713600 -12.454307 -12.454307 0.093456254 -0.47339463 -0.066038336 0.81980173 -12.454307 0 713700 -12.454311 -12.454311 0.0063150238 -0.00053194783 -0.064068856 0.083545875 -12.454311 0 713800 -12.454311 -12.454311 0.0019537486 0.035647413 -0.0043748095 -0.025411358 -12.454311 0 713900 -12.454311 -12.454311 -0.039025678 -0.016413433 -0.0091451621 -0.091518437 -12.454311 0 714000 -12.454311 -12.454311 0.026236571 0.063776326 -0.0051331798 0.020066568 -12.454311 0 714100 -12.454311 -12.454311 0.0013779414 -0.00240819 0.004331132 0.0022108821 -12.454311 0 714131 -12.454311 -12.454311 -0.00038780568 -0.0014819478 -0.0004898188 0.00080834957 -12.454311 0 Loop time of 1.21589 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4534871198 -12.454311436 -12.454311436 Force two-norm initial, final = 0.134266 5.87733e-06 Force max component initial, final = 0.131693 4.86859e-06 Final line search alpha, max atom move = 1 4.86859e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 93.67 Neigh | 0.01346 | 0.01346 | 0.01346 | 0.0 | 1.11 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 1.29 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.06 Other | | 0.04702 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 714131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714131 -12.447736 -12.447736 10.2203 -2.6236723 -0.13411837 33.418691 -12.447736 0 714200 -12.448316 -12.448316 -2.1464809 -5.2573908 0.76001002 -1.9420619 -12.448316 0 714300 -12.448328 -12.448328 0.058165233 0.011836745 0.099152881 0.063506072 -12.448328 0 714400 -12.448328 -12.448328 -0.019074528 0.077427769 -0.11815474 -0.016496618 -12.448328 0 714500 -12.448328 -12.448328 -0.011657815 -0.019677312 -0.015989612 0.00069347766 -12.448328 0 714600 -12.448328 -12.448328 0.0025772385 -0.006055946 0.010156817 0.0036308441 -12.448328 0 714700 -12.448328 -12.448328 -0.00082186534 -0.0054173943 0.0033952029 -0.0004434047 -12.448328 0 714769 -12.448328 -12.448328 -0.00031276758 0.00036722461 -0.001323868 1.8340702e-05 -12.448328 0 Loop time of 1.22306 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 = -12.4477360194 -12.4483284486 -12.4483284486 Force two-norm initial, final = 0.112194 4.64349e-06 Force max component initial, final = 0.109782 4.35059e-06 Final line search alpha, max atom move = 1 4.35059e-06 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 93.80 Neigh | 0.011544 | 0.011544 | 0.011544 | 0.0 | 0.94 Comm | 0.015833 | 0.015833 | 0.015833 | 0.0 | 1.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.05 Other | | 0.04772 | | | 3.90 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 714769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714769 -12.442982 -12.442982 8.9967871 -1.9802179 0.25245034 28.718129 -12.442982 0 714800 -12.443375 -12.443375 0.031239527 0.95880609 -0.56486288 -0.30022463 -12.443375 0 714900 -12.443409 -12.443409 0.20873331 -0.17978173 0.66494308 0.14103859 -12.443409 0 715000 -12.443412 -12.443412 -0.029975163 -0.0081165285 -0.011057875 -0.070751084 -12.443412 0 715100 -12.443412 -12.443412 -0.001628863 -0.022148629 -0.033896455 0.051158494 -12.443412 0 715200 -12.443412 -12.443412 -3.2355267e-05 -1.1995525e-05 -6.8609319e-06 -7.8209345e-05 -12.443412 0 715300 -12.443412 -12.443412 5.2558166e-06 3.9504571e-06 5.4057349e-06 6.4112578e-06 -12.443412 0 715324 -12.443412 -12.443412 -3.4099794e-07 -5.2397781e-07 -2.3029081e-07 -2.6872519e-07 -12.443412 0 Loop time of 1.07715 on 1 procs for 555 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 = -12.4429824017 -12.4434117588 -12.4434117588 Force two-norm initial, final = 0.0962813 2.0835e-09 Force max component initial, final = 0.0943796 1.72272e-09 Final line search alpha, max atom move = 1 1.72272e-09 Iterations, force evaluations = 555 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 93.68 Neigh | 0.012019 | 0.012019 | 0.012019 | 0.0 | 1.12 Comm | 0.013372 | 0.013372 | 0.013372 | 0.0 | 1.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.04201 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 715324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715324 -12.439209 -12.439209 7.1575838 -1.7796932 0.22395596 23.028488 -12.439209 0 715400 -12.439486 -12.439486 0.0021290261 0.32774215 0.13332232 -0.45467739 -12.439486 0 715500 -12.439489 -12.439489 0.0077833634 0.0078572951 -0.0047201932 0.020212988 -12.439489 0 715600 -12.439489 -12.439489 0.012121203 0.04694675 -0.020979855 0.010396714 -12.439489 0 715700 -12.439489 -12.439489 0.012530575 0.014203704 0.0093731363 0.014014884 -12.439489 0 715800 -12.439489 -12.439489 0.010214784 0.017448914 -0.0053545187 0.018549958 -12.439489 0 715858 -12.439489 -12.439489 -6.9320459e-05 -0.00012124281 6.4021792e-05 -0.00015074036 -12.439489 0 Loop time of 1.05918 on 1 procs for 534 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 = -12.4392094852 -12.4394890751 -12.4394890751 Force two-norm initial, final = 0.0772565 7.81089e-07 Force max component initial, final = 0.0757096 4.95583e-07 Final line search alpha, max atom move = 1 4.95583e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99935 | 0.99935 | 0.99935 | 0.0 | 94.35 Neigh | 0.0062368 | 0.0062368 | 0.0062368 | 0.0 | 0.59 Comm | 0.012775 | 0.012775 | 0.012775 | 0.0 | 1.21 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.05 Other | | 0.04022 | | | 3.80 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 715858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715858 -12.436346 -12.436346 5.4100039 -1.4582087 0.17609544 17.512125 -12.436346 0 715900 -12.436497 -12.436497 1.3823778 0.39071647 2.7946512 0.9617656 -12.436497 0 716000 -12.436505 -12.436505 0.76807871 0.15279187 1.3786765 0.77276777 -12.436505 0 716100 -12.436509 -12.436509 0.20945221 0.38312436 0.0488221 0.19641017 -12.436509 0 716200 -12.43651 -12.43651 -0.012433285 0.03853955 -0.05471034 -0.021129065 -12.43651 0 716300 -12.43651 -12.43651 0.0065512388 -0.012433482 0.022957955 0.0091292436 -12.43651 0 716400 -12.43651 -12.43651 0.0019009808 0.0078665805 -0.0038353042 0.001671666 -12.43651 0 716500 -12.43651 -12.43651 -0.011591749 -0.013673433 -0.0094096689 -0.011692146 -12.43651 0 716600 -12.43651 -12.43651 0.00045026914 0.00056117349 0.00060987701 0.00017975692 -12.43651 0 716700 -12.43651 -12.43651 -6.6789861e-06 -6.235966e-05 2.9458367e-05 1.2864336e-05 -12.43651 0 716800 -12.43651 -12.43651 -1.1959078e-06 -7.3597865e-07 -2.2389707e-06 -6.1277414e-07 -12.43651 0 716900 -12.43651 -12.43651 -8.1511612e-10 5.4190184e-08 -5.4922651e-09 -5.1143267e-08 -12.43651 0 717000 -12.43651 -12.43651 -1.156058e-08 -4.889282e-09 -1.8450463e-08 -1.1341996e-08 -12.43651 0 717100 -12.43651 -12.43651 -6.4464709e-09 -2.2274601e-10 -1.3976978e-08 -5.1396887e-09 -12.43651 0 717200 -12.43651 -12.43651 2.4933789e-10 4.6412577e-10 -1.3517568e-09 1.6356447e-09 -12.43651 0 717222 -12.43651 -12.43651 1.6538613e-11 1.626609e-11 -1.4509538e-10 1.7844512e-10 -12.43651 0 Loop time of 3.13742 on 1 procs for 1364 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 = -12.4363458977 -12.4365099395 -12.4365099395 Force two-norm initial, final = 0.0587808 8.32282e-13 Force max component initial, final = 0.0575915 5.86848e-13 Final line search alpha, max atom move = 1 5.86848e-13 Iterations, force evaluations = 1364 2725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9786 | 2.9786 | 2.9786 | 0.0 | 94.94 Neigh | 0.0084052 | 0.0084052 | 0.0084052 | 0.0 | 0.27 Comm | 0.032406 | 0.032406 | 0.032406 | 0.0 | 1.03 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.04 Other | | 0.1164 | | | 3.71 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717222 -12.434349 -12.434349 3.7518181 -1.0610232 0.1194338 12.197044 -12.434349 0 717300 -12.434428 -12.434428 -0.39357767 0.16639335 -1.4149372 0.067810851 -12.434428 0 717400 -12.43443 -12.43443 0.0085606124 -0.0089035167 0.057660887 -0.023075533 -12.43443 0 717500 -12.43443 -12.43443 -0.014509144 -0.011934765 -0.026506839 -0.0050858287 -12.43443 0 717600 -12.43443 -12.43443 0.0031289041 0.00215104 0.0025710474 0.0046646249 -12.43443 0 717700 -12.43443 -12.43443 8.2464172e-05 -0.0014443258 -0.001621608 0.0033133263 -12.43443 0 717800 -12.43443 -12.43443 -2.6595812e-05 -6.8166653e-06 -3.422588e-05 -3.8744891e-05 -12.43443 0 717844 -12.43443 -12.43443 5.7773337e-06 1.5320591e-05 1.7210057e-05 -1.5198647e-05 -12.43443 0 Loop time of 1.39981 on 1 procs for 622 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 = -12.434349116 -12.434429952 -12.434429952 Force two-norm initial, final = 0.0409548 9.17577e-08 Force max component initial, final = 0.0401216 5.66204e-08 Final line search alpha, max atom move = 1 5.66204e-08 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 94.54 Neigh | 0.0050013 | 0.0050013 | 0.0050013 | 0.0 | 0.36 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 1.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.05575 | | | 3.98 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 717844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717844 -12.433188 -12.433188 2.1714728 -0.62277162 0.059367231 7.0778228 -12.433188 0 717900 -12.433214 -12.433214 -0.22326121 -0.1245183 -0.32594171 -0.21932361 -12.433214 0 718000 -12.433215 -12.433215 0.14168226 0.11875554 0.14907622 0.15721502 -12.433215 0 718100 -12.433215 -12.433215 -0.027070737 0.071373678 -0.045444053 -0.10714184 -12.433215 0 718200 -12.433215 -12.433215 -0.033288739 -0.27254758 -0.23568183 0.4083632 -12.433215 0 718300 -12.433216 -12.433216 0.005717297 0.0073292504 -0.0061802715 0.016002912 -12.433216 0 718400 -12.433216 -12.433216 0.0028805271 0.0028414531 -0.00023407304 0.0060342012 -12.433216 0 718500 -12.433216 -12.433216 0.00012364589 -1.207038e-05 0.00020217483 0.00018083322 -12.433216 0 718550 -12.433216 -12.433216 -2.3163269e-07 2.575658e-06 -7.8034468e-07 -2.4902114e-06 -12.433216 0 Loop time of 1.49062 on 1 procs for 706 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4331878258 -12.4332155075 -12.4332155075 Force two-norm initial, final = 0.0237683 4.0867e-07 Force max component initial, final = 0.0232861 9.25176e-08 Final line search alpha, max atom move = 0.5 4.62588e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 94.99 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.14 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 1.14 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.04 Other | | 0.05479 | | | 3.68 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 718550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718550 -12.432844 -12.432844 0.65387693 -0.17003602 -0.0014446153 2.1331114 -12.432844 0 718600 -12.432846 -12.432846 0.07656413 0.16366694 -0.12937035 0.1953958 -12.432846 0 718700 -12.432846 -12.432846 0.0017243232 -0.0017472017 0.0056433617 0.0012768095 -12.432846 0 718800 -12.432846 -12.432846 0.0057022042 0.0011580303 0.010557233 0.005391349 -12.432846 0 718900 -12.432846 -12.432846 0.00053535216 -0.00053113854 0.0025407963 -0.00040360126 -12.432846 0 719000 -12.432846 -12.432846 0.00011097369 0.00015814407 7.4494042e-05 0.00010028296 -12.432846 0 719073 -12.432846 -12.432846 -3.3792383e-05 -2.8372842e-05 -4.6550376e-05 -2.645393e-05 -12.432846 0 Loop time of 1.1245 on 1 procs for 523 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 = -12.4328435044 -12.432846064 -12.432846064 Force two-norm initial, final = 0.00715854 2.32804e-07 Force max component initial, final = 0.00701867 1.53171e-07 Final line search alpha, max atom move = 1 1.53171e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.068 | 1.068 | 1.068 | 0.0 | 94.98 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 1.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.04235 | | | 3.77 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: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 719073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719073 -12.433311 -12.433311 -0.81725378 0.27535799 -0.061446123 -2.6656732 -12.433311 0 719100 -12.433315 -12.433315 0.10738774 -0.033927158 0.17776974 0.17832063 -12.433315 0 719200 -12.433315 -12.433315 -0.0072405964 0.0089406232 -0.0055306564 -0.025131756 -12.433315 0 719300 -12.433315 -12.433315 -0.00096168066 -0.009675555 -0.0053349773 0.01212549 -12.433315 0 719400 -12.433315 -12.433315 0.0040914843 0.0066676756 0.0069538349 -0.0013470576 -12.433315 0 719500 -12.433315 -12.433315 -0.0026276825 -0.002661522 -0.0027006944 -0.0025208311 -12.433315 0 719600 -12.433315 -12.433315 -5.0851732e-05 -0.00062175512 -0.0010198818 0.0014890817 -12.433315 0 719700 -12.433315 -12.433315 7.9106223e-05 7.5722086e-05 7.0391152e-05 9.1205432e-05 -12.433315 0 719779 -12.433315 -12.433315 -2.050617e-09 -1.3471153e-07 1.1317989e-07 1.5379794e-08 -12.433315 0 Loop time of 1.46209 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4333110461 -12.4333151133 -12.4333151133 Force two-norm initial, final = 0.00896636 5.32404e-09 Force max component initial, final = 0.00877125 9.62512e-10 Final line search alpha, max atom move = 0.5 4.81256e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3879 | 1.3879 | 1.3879 | 0.0 | 94.93 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 1.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.05558 | | | 3.80 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: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 719779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719779 -12.434599 -12.434599 -2.2577504 0.6941874 -0.11936922 -7.3480692 -12.434599 0 719800 -12.434625 -12.434625 1.0535203 0.93824252 0.95133143 1.270987 -12.434625 0 719900 -12.434629 -12.434629 0.20859557 0.042008313 0.11500911 0.46876928 -12.434629 0 720000 -12.43463 -12.43463 -0.21708006 -0.10700787 -0.30232887 -0.24190344 -12.43463 0 720100 -12.43463 -12.43463 0.023146019 -0.030976212 0.03880618 0.061608087 -12.43463 0 720200 -12.43463 -12.43463 0.00085805641 0.0033376132 0.0015879962 -0.0023514402 -12.43463 0 720300 -12.43463 -12.43463 0.00027700915 0.00028301993 -0.00033861427 0.0008866218 -12.43463 0 720400 -12.43463 -12.43463 -0.00022593041 -0.00039586143 -0.00025130059 -3.0629213e-05 -12.43463 0 720485 -12.43463 -12.43463 -5.9866092e-08 6.6404612e-08 -4.0309257e-07 1.5708968e-07 -12.43463 0 Loop time of 1.4709 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4345989157 -12.434630423 -12.434630423 Force two-norm initial, final = 0.0246925 3.21784e-08 Force max component initial, final = 0.0241775 7.98886e-09 Final line search alpha, max atom move = 0.5 3.99443e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3951 | 1.3951 | 1.3951 | 0.0 | 94.84 Neigh | 0.0024481 | 0.0024481 | 0.0024481 | 0.0 | 0.17 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 1.15 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.05 Other | | 0.05563 | | | 3.78 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 720485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720485 -12.436729 -12.436729 -3.6822372 1.067609 -0.17391421 -11.940406 -12.436729 0 720500 -12.436798 -12.436798 0.2663462 2.4486536 -3.1967333 1.5471183 -12.436798 0 720600 -12.436813 -12.436813 0.21058989 0.2578419 0.15485046 0.21907732 -12.436813 0 720700 -12.436814 -12.436814 -0.076820358 -0.15733707 -0.0014368715 -0.071687132 -12.436814 0 720800 -12.436814 -12.436814 0.017612077 0.042837757 -0.0049135376 0.014912011 -12.436814 0 720900 -12.436814 -12.436814 0.0020764223 0.0021774447 0.0025737721 0.00147805 -12.436814 0 720931 -12.436814 -12.436814 0.00044451945 -6.73542e-05 -3.0049182e-06 0.0014039175 -12.436814 0 Loop time of 1.12905 on 1 procs for 446 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 = -12.4367288472 -12.436813706 -12.436813706 Force two-norm initial, final = 0.040105 6.01231e-06 Force max component initial, final = 0.0392834 4.61881e-06 Final line search alpha, max atom move = 1 4.61881e-06 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 95.39 Neigh | 0.004905 | 0.004905 | 0.004905 | 0.0 | 0.43 Comm | 0.0115 | 0.0115 | 0.0115 | 0.0 | 1.02 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.04 Other | | 0.03511 | | | 3.11 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 720931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720931 -12.439735 -12.439735 -5.1022807 1.3755186 -0.22257346 -16.459787 -12.439735 0 721000 -12.439896 -12.439896 0.13454534 -0.31961328 0.48091396 0.24233534 -12.439896 0 721100 -12.439899 -12.439899 -0.16088434 -0.14246007 -0.1489847 -0.19120827 -12.439899 0 721200 -12.4399 -12.4399 -0.014908784 -0.026025545 -0.0071734329 -0.011527374 -12.4399 0 721300 -12.4399 -12.4399 0.0061634681 0.010775577 0.0012829077 0.0064319202 -12.4399 0 721400 -12.4399 -12.4399 -0.00062867532 0.00022678152 -0.0014549547 -0.00065785276 -12.4399 0 721497 -12.4399 -12.4399 0.0005044567 -0.00063184936 0.0014295605 0.00071565895 -12.4399 0 Loop time of 1.18229 on 1 procs for 566 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 = -12.4397349497 -12.4398995178 -12.4398995178 Force two-norm initial, final = 0.0552549 5.67921e-06 Force max component initial, final = 0.0541424 4.70131e-06 Final line search alpha, max atom move = 1 4.70131e-06 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 94.50 Neigh | 0.0059214 | 0.0059214 | 0.0059214 | 0.0 | 0.50 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 1.22 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.04393 | | | 3.72 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 721497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721497 -12.443661 -12.443661 -6.5261921 1.5940525 -0.25945202 -20.913177 -12.443661 0 721500 -12.44368 -12.44368 1.7106785 -4.505465 -1.8152864 11.452787 -12.44368 0 721600 -12.443926 -12.443926 0.22302392 0.68268504 -0.29244585 0.27883257 -12.443926 0 721700 -12.443931 -12.443931 -0.033694023 0.020685647 -0.28128242 0.1595147 -12.443931 0 721800 -12.443931 -12.443931 -0.17813191 -0.14119278 -0.096905338 -0.2962976 -12.443931 0 721900 -12.443933 -12.443933 -0.0029878727 0.018339981 -0.0062847659 -0.021018833 -12.443933 0 722000 -12.443933 -12.443933 0.0079498553 0.011436241 0.0025801411 0.0098331843 -12.443933 0 722100 -12.443933 -12.443933 2.2937361e-05 1.165357e-05 0.00017070632 -0.0001135478 -12.443933 0 722200 -12.443933 -12.443933 1.6194535e-06 1.6908593e-06 2.2085925e-06 9.5890864e-07 -12.443933 0 722202 -12.443933 -12.443933 -8.6445498e-07 -2.5544252e-07 -2.6172913e-06 2.7936885e-07 -12.443933 0 Loop time of 1.56498 on 1 procs for 705 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4436613417 -12.4439327524 -12.4439327524 Force two-norm initial, final = 0.0701612 1.18097e-08 Force max component initial, final = 0.0687742 8.60467e-09 Final line search alpha, max atom move = 0.5 4.30233e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 94.44 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 0.67 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 1.20 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.05 Other | | 0.05689 | | | 3.63 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 722202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722202 -12.448588 -12.448588 -7.2959573 2.5712722 -0.16950836 -24.289636 -12.448588 0 722300 -12.448972 -12.448972 0.050928063 -0.028366531 0.15846281 0.022687907 -12.448972 0 722400 -12.448977 -12.448977 -0.039799606 -0.022668322 -0.16682092 0.070090426 -12.448977 0 722500 -12.448977 -12.448977 0.048141624 -0.0085289501 0.096676037 0.056277786 -12.448977 0 722600 -12.448977 -12.448977 -0.01332232 -0.022804372 0.00061236423 -0.017774952 -12.448977 0 722700 -12.448977 -12.448977 -0.01051447 -0.021581619 -0.0017584584 -0.0082033332 -12.448977 0 722800 -12.448977 -12.448977 -0.00050002872 0.00020942268 -0.0013654499 -0.00034405897 -12.448977 0 722900 -12.448977 -12.448977 -2.3550205e-05 -8.6569125e-05 2.2745667e-05 -6.8271574e-06 -12.448977 0 722908 -12.448977 -12.448977 -6.2111248e-09 9.0478128e-07 5.881693e-07 -1.511584e-06 -12.448977 0 Loop time of 1.70924 on 1 procs for 706 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4485883215 -12.4489772381 -12.4489772381 Force two-norm initial, final = 0.0817751 2.6505e-08 Force max component initial, final = 0.0798526 5.01867e-09 Final line search alpha, max atom move = 0.5 2.50934e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 94.87 Neigh | 0.014438 | 0.014438 | 0.014438 | 0.0 | 0.84 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 1.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.04 Other | | 0.05469 | | | 3.20 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 722908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722908 -12.454529 -12.454529 -9.3839605 1.6080355 -0.27722484 -29.482692 -12.454529 0 723000 -12.455079 -12.455079 0.56695627 1.1364559 0.2665964 0.29781646 -12.455079 0 723100 -12.455087 -12.455087 -0.10877815 -0.11644784 -0.49728505 0.28739845 -12.455087 0 723200 -12.455089 -12.455089 -0.034852313 -0.44504048 0.24316446 0.097319081 -12.455089 0 723300 -12.455093 -12.455093 0.011423107 -0.005155085 0.014117602 0.025306803 -12.455093 0 723400 -12.455093 -12.455093 -0.00089489516 -0.0035249058 0.0027487999 -0.0019085795 -12.455093 0 723476 -12.455093 -12.455093 -0.00097643025 -0.00049980332 -0.0014551603 -0.00097432711 -12.455093 0 Loop time of 1.20459 on 1 procs for 568 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 = -12.4545285357 -12.4550928622 -12.4550928622 Force two-norm initial, final = 0.0987582 6.01022e-06 Force max component initial, final = 0.0968899 4.78022e-06 Final line search alpha, max atom move = 1 4.78022e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1274 | 1.1274 | 1.1274 | 0.0 | 93.60 Neigh | 0.016596 | 0.016596 | 0.016596 | 0.0 | 1.38 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 1.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.04512 | | | 3.75 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 723476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723476 -12.46155 -12.46155 -10.09599 2.3148276 -0.15929288 -32.443505 -12.46155 0 723500 -12.462203 -12.462203 0.14056954 -1.2735698 2.2035796 -0.50830116 -12.462203 0 723600 -12.462269 -12.462269 0.024358979 0.0033781308 0.080083049 -0.010384242 -12.462269 0 723700 -12.462271 -12.462271 -0.0034771888 -0.00080019486 0.009010059 -0.01864143 -12.462271 0 723800 -12.462271 -12.462271 0.039186753 0.030623488 0.024740254 0.062196518 -12.462271 0 723900 -12.462271 -12.462271 0.00023655144 0.00091919792 0.0011755642 -0.0013851078 -12.462271 0 724000 -12.462271 -12.462271 -0.0014220971 -0.00047394839 -0.00025928295 -0.00353306 -12.462271 0 724100 -12.462271 -12.462271 -7.6531986e-05 -0.00011368472 -0.0001346122 1.8700959e-05 -12.462271 0 724182 -12.462271 -12.462271 -1.8252741e-08 -1.4658545e-06 9.3517612e-07 4.7592019e-07 -12.462271 0 Loop time of 2.17121 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4615504857 -12.4622707745 -12.4622707745 Force two-norm initial, final = 0.108865 7.21701e-08 Force max component initial, final = 0.106572 1.60349e-08 Final line search alpha, max atom move = 0.5 8.01746e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0351 | 2.0351 | 2.0351 | 0.0 | 93.73 Neigh | 0.01013 | 0.01013 | 0.01013 | 0.0 | 0.47 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 0.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.03 Other | | 0.1074 | | | 4.95 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 27 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 : 724182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724182 -12.469662 -12.469662 -12.408354 0.45021387 0.068344758 -37.743621 -12.469662 0 724200 -12.470461 -12.470461 0.56513429 0.56964349 0.38062033 0.74513906 -12.470461 0 724300 -12.470604 -12.470604 0.5066592 1.7328338 -0.45035233 0.23749618 -12.470604 0 724400 -12.470607 -12.470607 0.07811559 0.23239158 0.017456687 -0.015501495 -12.470607 0 724500 -12.470607 -12.470607 0.019490797 -0.020727879 0.018658645 0.060541624 -12.470607 0 724600 -12.470607 -12.470607 0.0020193128 0.0012267584 0.0010007194 0.0038304605 -12.470607 0 724700 -12.470607 -12.470607 0.00094268613 0.0014563978 0.010450534 -0.009078873 -12.470607 0 724800 -12.470607 -12.470607 -2.9970432e-05 -7.7965174e-05 -3.2045252e-05 2.0099131e-05 -12.470607 0 724886 -12.470607 -12.470607 -2.8338441e-07 -6.9535179e-07 -6.9365828e-07 5.3885685e-07 -12.470607 0 Loop time of 1.52885 on 1 procs for 704 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4696620347 -12.4706071845 -12.4706071845 Force two-norm initial, final = 0.126147 8.41411e-09 Force max component initial, final = 0.123922 2.28153e-09 Final line search alpha, max atom move = 0.5 1.14077e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 93.63 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 1.31 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 1.24 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.05752 | | | 3.76 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 724886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724886 -12.478849 -12.478849 -14.201805 -1.9704701 0.072566103 -40.707511 -12.478849 0 724900 -12.479752 -12.479752 0.92199337 0.88511725 -0.5507691 2.431632 -12.479752 0 725000 -12.479964 -12.479964 0.11251158 0.19879822 0.23396538 -0.095228852 -12.479964 0 725100 -12.479971 -12.479971 -0.060275308 0.022661243 -0.05362789 -0.14985928 -12.479971 0 725200 -12.479971 -12.479971 -0.16426946 -0.18448383 -0.14456433 -0.16376023 -12.479971 0 725300 -12.479972 -12.479972 0.035648396 0.035339223 0.035120428 0.036485537 -12.479972 0 725400 -12.479972 -12.479972 -0.00022758895 -0.00032010464 -0.00027804867 -8.4613538e-05 -12.479972 0 725500 -12.479972 -12.479972 -0.00019979987 -0.00015973956 -0.00023846153 -0.00020119851 -12.479972 0 725592 -12.479972 -12.479972 3.0586173e-09 3.7495328e-09 1.9866951e-09 3.4396241e-09 -12.479972 0 Loop time of 1.6484 on 1 procs for 706 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4788490208 -12.4799718511 -12.4799718511 Force two-norm initial, final = 0.136197 7.67391e-10 Force max component initial, final = 0.133577 1.85939e-10 Final line search alpha, max atom move = 0.5 9.29693e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5566 | 1.5566 | 1.5566 | 0.0 | 94.43 Neigh | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.97 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 1.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.04 Other | | 0.05652 | | | 3.43 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 725592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725592 -12.488773 -12.488773 -14.177394 -2.2865132 0.69049347 -40.936162 -12.488773 0 725600 -12.489556 -12.489556 1.2712856 1.2269008 1.2020228 1.3849331 -12.489556 0 725700 -12.489935 -12.489935 0.94302129 1.1523424 1.1667232 0.50999824 -12.489935 0 725800 -12.489955 -12.489955 0.067377622 0.082197488 0.074748579 0.0451868 -12.489955 0 725900 -12.489955 -12.489955 -0.010927137 -0.028510482 0.088024471 -0.092295401 -12.489955 0 726000 -12.489955 -12.489955 0.0001146765 0.0044530787 0.00027418876 -0.004383238 -12.489955 0 726100 -12.489955 -12.489955 0.0002512956 0.00015920887 0.00039458991 0.00020008803 -12.489955 0 726109 -12.489955 -12.489955 -0.00012759154 -0.00025897512 -6.6972285e-05 -5.6827223e-05 -12.489955 0 Loop time of 1.50783 on 1 procs for 517 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 = -12.4887727894 -12.4899552989 -12.4899552989 Force two-norm initial, final = 0.137119 1.00434e-06 Force max component initial, final = 0.134244 8.48673e-07 Final line search alpha, max atom move = 1 8.48673e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 94.88 Neigh | 0.02318 | 0.02318 | 0.02318 | 0.0 | 1.54 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 0.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.04 Other | | 0.03946 | | | 2.62 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 55 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 : 726109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726109 -12.498756 -12.498756 -13.638065 -2.6237592 1.1420141 -39.43245 -12.498756 0 726200 -12.499866 -12.499866 -0.050651132 0.7578221 -0.33794608 -0.57182942 -12.499866 0 726300 -12.49987 -12.49987 -0.013352478 -0.024997189 0.0060712454 -0.021131491 -12.49987 0 726400 -12.49987 -12.49987 -0.00047577108 0.0002950796 -0.00061891225 -0.0011034806 -12.49987 0 726500 -12.49987 -12.49987 0.005842627 0.0039323272 0.0099065051 0.0036890486 -12.49987 0 726600 -12.49987 -12.49987 -0.00031501352 -0.00012223628 0.00021948933 -0.0010422936 -12.49987 0 726700 -12.49987 -12.49987 -0.00025759797 -0.00038508325 -0.00016695739 -0.00022075326 -12.49987 0 726724 -12.49987 -12.49987 0.00017720976 0.00043520719 4.9184172e-05 4.7237919e-05 -12.49987 0 Loop time of 1.58832 on 1 procs for 615 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 = -12.4987563682 -12.4998704159 -12.4998704159 Force two-norm initial, final = 0.132209 1.44772e-06 Force max component initial, final = 0.129235 1.42538e-06 Final line search alpha, max atom move = 1 1.42538e-06 Iterations, force evaluations = 615 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4919 | 1.4919 | 1.4919 | 0.0 | 93.93 Neigh | 0.016083 | 0.016083 | 0.016083 | 0.0 | 1.01 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 0.98 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.04 Other | | 0.06407 | | | 4.03 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 726724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726724 -12.507828 -12.507828 -12.185589 -4.9751389 2.9240088 -34.505638 -12.507828 0 726800 -12.508668 -12.508668 0.043076696 0.55484336 -0.27105234 -0.15456094 -12.508668 0 726900 -12.50868 -12.50868 0.057890109 -0.14120024 0.25596305 0.058907525 -12.50868 0 727000 -12.508682 -12.508682 -0.21832439 -0.26837783 0.01303321 -0.39962855 -12.508682 0 727100 -12.508684 -12.508684 0.10660939 0.111547 0.1290467 0.079234473 -12.508684 0 727200 -12.508685 -12.508685 -0.0073878177 0.017029592 -0.0050185227 -0.034174522 -12.508685 0 727300 -12.508685 -12.508685 -0.00018528822 -0.00015025846 -8.9338863e-05 -0.00031626732 -12.508685 0 727400 -12.508685 -12.508685 -2.4056689e-05 -4.849428e-05 -3.3610532e-05 9.9347446e-06 -12.508685 0 727429 -12.508685 -12.508685 -7.5878109e-08 -5.6340622e-07 7.9283692e-07 -4.5706503e-07 -12.508685 0 Loop time of 1.65354 on 1 procs for 705 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.507828205 -12.5086850338 -12.5086850338 Force two-norm initial, final = 0.116951 4.97432e-09 Force max component initial, final = 0.113025 2.59564e-09 Final line search alpha, max atom move = 0.5 1.29782e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5487 | 1.5487 | 1.5487 | 0.0 | 93.66 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 1.35 Comm | 0.029683 | 0.029683 | 0.029683 | 0.0 | 1.80 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.04 Other | | 0.0521 | | | 3.15 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 727429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727429 -12.514698 -12.514698 -9.1508927 -6.8271671 4.719984 -25.345495 -12.514698 0 727500 -12.515185 -12.515185 -0.16403275 0.25113352 -1.0160963 0.2728645 -12.515185 0 727600 -12.51519 -12.51519 -0.24670755 -0.38749429 -0.59108129 0.23845292 -12.51519 0 727700 -12.515192 -12.515192 -0.0660466 -0.32396452 -0.067882739 0.19370746 -12.515192 0 727800 -12.515194 -12.515194 -0.059834936 -0.027966434 -0.11054496 -0.040993416 -12.515194 0 727900 -12.515194 -12.515194 -0.017800225 -0.021068358 -0.0081882248 -0.024144091 -12.515194 0 728000 -12.515194 -12.515194 -0.0018002265 -0.010871807 0.00041237626 0.0050587509 -12.515194 0 728100 -12.515194 -12.515194 -0.0021824262 -0.005000918 0.0017218114 -0.003268172 -12.515194 0 728200 -12.515194 -12.515194 0.0001786456 0.00017261395 -0.00011590506 0.00047922791 -12.515194 0 728300 -12.515194 -12.515194 3.7141042e-05 6.9732745e-05 1.6874576e-05 2.4815806e-05 -12.515194 0 728311 -12.515194 -12.515194 -0.00017365675 0.00017492914 -0.00016442114 -0.00053147826 -12.515194 0 Loop time of 1.98963 on 1 procs for 882 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 = -12.5146982393 -12.5151940891 -12.5151940891 Force two-norm initial, final = 0.0890357 1.9173e-06 Force max component initial, final = 0.0829816 1.74025e-06 Final line search alpha, max atom move = 1 1.74025e-06 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 94.19 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 0.66 Comm | 0.033989 | 0.033989 | 0.033989 | 0.0 | 1.71 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.06742 | | | 3.39 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 728311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728311 -12.518291 -12.518291 -4.7244463 -8.278596 6.771876 -12.666619 -12.518291 0 728400 -12.518398 -12.518398 -0.32720573 -0.29727167 -0.98839054 0.30404502 -12.518398 0 728500 -12.518403 -12.518403 -0.31348933 -0.45195578 -0.73736243 0.24885022 -12.518403 0 728600 -12.518405 -12.518405 0.12056074 0.31877066 0.043150892 -0.00023932803 -12.518405 0 728700 -12.518405 -12.518405 -0.0072688064 0.012717681 -0.014900176 -0.019623924 -12.518405 0 728800 -12.518405 -12.518405 0.047383146 0.048205719 0.055817234 0.038126484 -12.518405 0 728900 -12.518405 -12.518405 -0.00083267533 -0.0019851993 -0.017005507 0.01649268 -12.518405 0 729000 -12.518405 -12.518405 -0.0033448111 -0.0036345407 -0.0026097886 -0.0037901039 -12.518405 0 729100 -12.518405 -12.518405 -7.4465007e-05 -0.0001754788 -4.4145578e-05 -3.7706403e-06 -12.518405 0 729200 -12.518405 -12.518405 2.7815536e-05 1.7840346e-05 3.8585292e-05 2.7020969e-05 -12.518405 0 729300 -12.518405 -12.518405 -7.6735286e-07 -4.5929745e-07 -6.4003528e-07 -1.2027259e-06 -12.518405 0 729368 -12.518405 -12.518405 -1.3808369e-10 -5.8321985e-09 1.8771473e-09 3.5408001e-09 -12.518405 0 Loop time of 2.06478 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5182911788 -12.5184050406 -12.5184050406 Force two-norm initial, final = 0.0549645 4.87518e-10 Force max component initial, final = 0.0414557 1.08499e-10 Final line search alpha, max atom move = 0.5 5.42496e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9504 | 1.9504 | 1.9504 | 0.0 | 94.46 Neigh | 0.007786 | 0.007786 | 0.007786 | 0.0 | 0.38 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 1.21 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.08038 | | | 3.89 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 729368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729368 -12.518171 -12.518171 0.27154729 -8.8784409 8.4928756 1.2002072 -12.518171 0 729400 -12.518178 -12.518178 0.065326982 0.16977971 0.044385766 -0.018184529 -12.518178 0 729500 -12.518178 -12.518178 0.011305765 -0.016649118 0.0013388352 0.049227577 -12.518178 0 729600 -12.518178 -12.518178 -0.019736055 -0.019739406 0.0062681698 -0.045736929 -12.518178 0 729700 -12.518178 -12.518178 0.0072079494 0.012973468 -0.0016609389 0.010311319 -12.518178 0 729800 -12.518178 -12.518178 -0.0038662636 -0.0040702303 -0.0038405484 -0.0036880121 -12.518178 0 729900 -12.518178 -12.518178 -0.00063360512 6.8576392e-05 -0.000230795 -0.0017385967 -12.518178 0 730000 -12.518178 -12.518178 -0.00023131132 0.0011963401 0.0016038705 -0.0034941446 -12.518178 0 730074 -12.518178 -12.518178 -1.0670005e-06 -9.6155468e-06 6.3265522e-06 8.7993194e-08 -12.518178 0 Loop time of 1.6257 on 1 procs for 706 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5181707797 -12.5181777947 -12.5181777947 Force two-norm initial, final = 0.0404051 4.57556e-07 Force max component initial, final = 0.029053 1.10825e-07 Final line search alpha, max atom move = 0.5 5.54126e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 0.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.04 Other | | 0.05097 | | | 3.14 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 730074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730074 -12.515137 -12.515137 4.8326183 -7.7257497 9.400151 12.823454 -12.515137 0 730100 -12.515238 -12.515238 1.4845598 0.23191063 0.39480155 3.8269673 -12.515238 0 730200 -12.515246 -12.515246 0.0035589136 0.011421733 -0.0040277889 0.0032827964 -12.515246 0 730300 -12.515246 -12.515246 0.0044341442 -0.02356334 0.019758159 0.017107613 -12.515246 0 730400 -12.515246 -12.515246 0.00029286585 0.0013636517 -0.00038596382 -9.9090306e-05 -12.515246 0 730438 -12.515246 -12.515246 -1.606141e-05 -0.00017680978 -4.8935833e-05 0.00017756138 -12.515246 0 Loop time of 0.748207 on 1 procs for 364 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 = -12.5151369346 -12.5152463775 -12.5152463775 Force two-norm initial, final = 0.0585349 8.76254e-07 Force max component initial, final = 0.0419627 5.81019e-07 Final line search alpha, max atom move = 1 5.81019e-07 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.705 | 0.705 | 0.705 | 0.0 | 94.23 Neigh | 0.0054884 | 0.0054884 | 0.0054884 | 0.0 | 0.73 Comm | 0.0088437 | 0.0088437 | 0.0088437 | 0.0 | 1.18 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.05 Other | | 0.02838 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 730438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730438 -12.510536 -12.510536 7.0842654 -7.846068 9.3325588 19.766306 -12.510536 0 730500 -12.51077 -12.51077 0.17024039 0.34287953 0.18048439 -0.012642732 -12.51077 0 730600 -12.510779 -12.510779 0.0065294587 -0.081420107 0.072395253 0.02861323 -12.510779 0 730700 -12.51078 -12.51078 0.027140493 0.02597397 0.034260844 0.021186666 -12.51078 0 730800 -12.51078 -12.51078 0.039715348 0.047556043 0.027799327 0.043790675 -12.51078 0 730900 -12.51078 -12.51078 7.6652046e-05 0.0015348509 -0.0013695185 6.4623728e-05 -12.51078 0 731000 -12.51078 -12.51078 -8.1969128e-06 7.8017947e-06 -2.4129195e-05 -8.2633384e-06 -12.51078 0 731087 -12.51078 -12.51078 -6.7358575e-07 -1.1687271e-06 -1.0121453e-07 -7.5081562e-07 -12.51078 0 Loop time of 1.35765 on 1 procs for 649 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 = -12.5105362856 -12.5107795339 -12.5107795339 Force two-norm initial, final = 0.0772379 5.31386e-09 Force max component initial, final = 0.0646919 3.82671e-09 Final line search alpha, max atom move = 1 3.82671e-09 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.2684 | 1.2684 | 0.0 | 93.43 Neigh | 0.010587 | 0.010587 | 0.010587 | 0.0 | 0.78 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 1.17 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.06196 | | | 4.56 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 731087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731087 -12.505462 -12.505462 8.0619167 -6.7028097 8.515123 22.373437 -12.505462 0 731100 -12.50571 -12.50571 0.10158655 1.7700189 0.50192576 -1.967185 -12.50571 0 731200 -12.50578 -12.50578 -0.71493315 -0.26935906 -1.4927875 -0.38265292 -12.50578 0 731300 -12.505784 -12.505784 0.085570535 0.22937192 -0.040322933 0.067662617 -12.505784 0 731400 -12.505784 -12.505784 0.012970934 -0.021726077 -0.003744108 0.064382985 -12.505784 0 731500 -12.505784 -12.505784 0.00076048772 0.0021172412 -0.0059350769 0.0060992988 -12.505784 0 731600 -12.505784 -12.505784 0.0029243735 0.0012613871 0.004426847 0.0030848864 -12.505784 0 731664 -12.505784 -12.505784 -0.0007813599 -0.0013181095 -8.9655206e-05 -0.000936315 -12.505784 0 Loop time of 1.1048 on 1 procs for 577 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 = -12.5054618925 -12.505784057 -12.505784057 Force two-norm initial, final = 0.0828268 5.58486e-06 Force max component initial, final = 0.0732411 4.31691e-06 Final line search alpha, max atom move = 1 4.31691e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 93.71 Neigh | 0.012627 | 0.012627 | 0.012627 | 0.0 | 1.14 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 1.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.05 Other | | 0.04208 | | | 3.81 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 31 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 : 731664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731664 -12.500713 -12.500713 7.4112179 -5.6085767 6.4846292 21.357601 -12.500713 0 731700 -12.500967 -12.500967 -1.0003412 -2.3402995 -1.4638872 0.80316324 -12.500967 0 731800 -12.500986 -12.500986 -0.040363035 0.0036106226 0.18972827 -0.314428 -12.500986 0 731900 -12.500987 -12.500987 -0.0013262661 0.0020378882 0.02643861 -0.032455296 -12.500987 0 732000 -12.500987 -12.500987 -0.0083301881 -0.038138452 -0.045202709 0.058350597 -12.500987 0 732100 -12.500987 -12.500987 0.00094647689 0.0025035414 0.0010108436 -0.00067495427 -12.500987 0 732200 -12.500987 -12.500987 -1.0642676e-05 0.00052030736 -0.00062008965 6.7854265e-05 -12.500987 0 Loop time of 1.07907 on 1 procs for 536 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 = -12.500712917 -12.5009866816 -12.5009866816 Force two-norm initial, final = 0.0767602 2.70501e-06 Force max component initial, final = 0.0699362 2.03089e-06 Final line search alpha, max atom move = 1 2.03089e-06 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 94.27 Neigh | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 0.68 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 1.20 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.05 Other | | 0.04087 | | | 3.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 732200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732200 -12.496634 -12.496634 6.0204235 -4.9535701 4.6874717 18.327369 -12.496634 0 732300 -12.496835 -12.496835 -0.28664238 0.36686459 -0.33479986 -0.89199186 -12.496835 0 732400 -12.496836 -12.496836 0.013366229 -0.0013532537 0.054702359 -0.013250418 -12.496836 0 732500 -12.496836 -12.496836 0.0048010716 -0.0022242026 0.020717297 -0.0040898794 -12.496836 0 732600 -12.496836 -12.496836 0.00022452914 -0.00061877096 0.000413312 0.00087904638 -12.496836 0 732700 -12.496836 -12.496836 -2.8391168e-06 -6.3135629e-06 -1.842867e-05 1.6224882e-05 -12.496836 0 732800 -12.496836 -12.496836 -8.2521299e-06 -1.3938541e-05 -9.7514211e-06 -1.0664277e-06 -12.496836 0 732900 -12.496836 -12.496836 -2.3644447e-07 -2.6333673e-07 -1.0262331e-07 -3.4337339e-07 -12.496836 0 732948 -12.496836 -12.496836 -2.9007207e-09 6.7253106e-09 -4.2103875e-09 -1.1217085e-08 -12.496836 0 Loop time of 1.4675 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4966341725 -12.4968358723 -12.4968358723 Force two-norm initial, final = 0.0652425 3.29909e-10 Force max component initial, final = 0.0600291 6.93324e-11 Final line search alpha, max atom move = 0.5 3.46662e-11 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3855 | 1.3855 | 1.3855 | 0.0 | 94.41 Neigh | 0.0076902 | 0.0076902 | 0.0076902 | 0.0 | 0.52 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 1.22 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.05558 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 732948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732948 -12.493475 -12.493475 4.8676505 -3.6382101 3.9073706 14.333791 -12.493475 0 733000 -12.493595 -12.493595 0.0089550263 -0.10112807 -0.6430152 0.77100835 -12.493595 0 733100 -12.493597 -12.493597 -0.0027724286 -0.0018078035 -0.0007551068 -0.0057543755 -12.493597 0 733200 -12.493598 -12.493598 -0.0020992033 -0.0028707109 -0.0011126951 -0.0023142038 -12.493598 0 733300 -12.493598 -12.493598 -0.00016389123 -0.00028060187 0.0003447305 -0.00055580232 -12.493598 0 733400 -12.493598 -12.493598 0.0010325894 0.0022297792 -0.00045127653 0.0013192655 -12.493598 0 733500 -12.493598 -12.493598 0.00054825134 0.0016102328 3.1159542e-05 3.3616305e-06 -12.493598 0 733600 -12.493598 -12.493598 2.420373e-05 0.00078892921 -0.00095745025 0.00024113223 -12.493598 0 733700 -12.493598 -12.493598 -0.00015246125 0.0028016905 -0.00097359144 -0.0022854828 -12.493598 0 733800 -12.493598 -12.493598 -8.276194e-05 -1.4135883e-05 1.9545754e-05 -0.00025369569 -12.493598 0 733805 -12.493598 -12.493598 4.4069768e-05 8.9478108e-05 -8.8712435e-05 0.00013144363 -12.493598 0 Loop time of 1.65869 on 1 procs for 857 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 = -12.4934752322 -12.4935975173 -12.4935975173 Force two-norm initial, final = 0.0510281 5.97325e-07 Force max component initial, final = 0.0469589 4.30607e-07 Final line search alpha, max atom move = 1 4.30607e-07 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5654 | 1.5654 | 1.5654 | 0.0 | 94.38 Neigh | 0.0062313 | 0.0062313 | 0.0062313 | 0.0 | 0.38 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 1.27 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.06494 | | | 3.91 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 733805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733805 -12.491311 -12.491311 3.5206941 -1.9631011 2.7817674 9.7434161 -12.491311 0 733900 -12.491367 -12.491367 -0.15972431 -0.085621979 -0.071806556 -0.32174439 -12.491367 0 734000 -12.491368 -12.491368 -0.019515309 -0.0022871394 -0.022284737 -0.03397405 -12.491368 0 734100 -12.491368 -12.491368 -0.0012666824 -0.0034825173 0.0012805696 -0.0015980994 -12.491368 0 734200 -12.491368 -12.491368 0.00010632578 -0.00090304216 0.001378784 -0.00015676452 -12.491368 0 734300 -12.491368 -12.491368 0.00080571023 -0.00034587352 0.0018558981 0.00090710609 -12.491368 0 734400 -12.491368 -12.491368 -0.00042090395 -0.00038379838 0.0005025473 -0.0013814608 -12.491368 0 734500 -12.491368 -12.491368 -0.00011612302 -0.0002975683 0.00031107 -0.00036187076 -12.491368 0 734600 -12.491368 -12.491368 -0.00064452466 -0.00059205938 -0.0005409308 -0.00080058379 -12.491368 0 734700 -12.491368 -12.491368 -1.9848716e-05 2.5234241e-05 -1.2874694e-06 -8.349292e-05 -12.491368 0 734800 -12.491368 -12.491368 2.0824649e-05 3.2123565e-05 3.7635789e-05 -7.2854074e-06 -12.491368 0 734860 -12.491368 -12.491368 3.557109e-07 7.7709596e-07 6.4367845e-07 -3.5364171e-07 -12.491368 0 Loop time of 2.09697 on 1 procs for 1055 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.491311191 -12.4913679393 -12.4913679393 Force two-norm initial, final = 0.0344373 4.48994e-09 Force max component initial, final = 0.0319258 2.54667e-09 Final line search alpha, max atom move = 0.5 1.27333e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9829 | 1.9829 | 1.9829 | 0.0 | 94.56 Neigh | 0.0056865 | 0.0056865 | 0.0056865 | 0.0 | 0.27 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 1.20 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.05 Other | | 0.08195 | | | 3.91 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 734860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734860 -12.490211 -12.490211 2.0779938 -0.44262902 1.7753945 4.9012159 -12.490211 0 734900 -12.490225 -12.490225 0.021334373 0.20072398 -0.041900069 -0.09482079 -12.490225 0 735000 -12.490225 -12.490225 0.0060338107 0.0066113317 0.012474992 -0.00098489122 -12.490225 0 735100 -12.490225 -12.490225 0.0034764554 0.017061905 0.0042174766 -0.010850015 -12.490225 0 735200 -12.490225 -12.490225 0.013482511 0.022469114 0.012634801 0.0053436177 -12.490225 0 735300 -12.490225 -12.490225 0.022047696 0.024059748 0.030486083 0.011597257 -12.490225 0 735400 -12.490225 -12.490225 0.0056110811 -0.0021887909 0.010499705 0.0085223295 -12.490225 0 735500 -12.490225 -12.490225 -0.00022718287 0.0016475903 -0.00037485382 -0.001954285 -12.490225 0 735600 -12.490225 -12.490225 -0.00033618645 -0.00033692005 -0.00034820647 -0.00032343284 -12.490225 0 735700 -12.490225 -12.490225 -7.5313645e-05 -9.0707334e-05 -2.2820298e-06 -0.00013295157 -12.490225 0 735800 -12.490225 -12.490225 1.0793038e-05 -3.5291993e-05 5.5379111e-05 1.2291996e-05 -12.490225 0 735852 -12.490225 -12.490225 9.7291966e-06 -3.6331185e-05 -2.3527373e-05 8.9046148e-05 -12.490225 0 Loop time of 2.06645 on 1 procs for 992 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4902110375 -12.4902254224 -12.4902254224 Force two-norm initial, final = 0.0174459 3.25284e-07 Force max component initial, final = 0.0160616 2.91812e-07 Final line search alpha, max atom move = 1 2.91812e-07 Iterations, force evaluations = 992 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.964 | 1.964 | 1.964 | 0.0 | 95.04 Neigh | 0.002244 | 0.002244 | 0.002244 | 0.0 | 0.11 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 1.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.0754 | | | 3.65 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 735852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735852 -12.490208 -12.490208 -0.058542887 0.35516009 -0.29083534 -0.23995342 -12.490208 0 735900 -12.490208 -12.490208 0.0015418077 -0.010816394 0.00041202672 0.015029791 -12.490208 0 735940 -12.490208 -12.490208 -0.00016179122 3.2315372e-05 -0.0002325942 -0.00028509483 -12.490208 0 Loop time of 0.167824 on 1 procs for 88 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4902080577 -12.4902081119 -12.4902081119 Force two-norm initial, final = 0.00170914 1.55015e-06 Force max component initial, final = 0.00116397 9.34345e-07 Final line search alpha, max atom move = 1 9.34345e-07 Iterations, force evaluations = 88 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15915 | 0.15915 | 0.15915 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020406 | 0.0020406 | 0.0020406 | 0.0 | 1.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.06 Other | | 0.006522 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 735940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735940 -12.491334 -12.491334 -2.1689885 0.59225618 -1.8147937 -5.2844279 -12.491334 0 736000 -12.491351 -12.491351 -0.10951475 -0.074050454 -0.18642405 -0.068069749 -12.491351 0 736100 -12.491352 -12.491352 -0.017406394 -0.0707492 -0.030000803 0.04853082 -12.491352 0 736200 -12.491352 -12.491352 0.0082428029 -0.0068728944 0.028007089 0.0035942137 -12.491352 0 736300 -12.491352 -12.491352 -0.0093138789 -0.019692258 -0.016585689 0.00833631 -12.491352 0 736400 -12.491352 -12.491352 -0.00039067697 -0.00024841187 -0.00029395439 -0.00062966466 -12.491352 0 736500 -12.491352 -12.491352 0.00038195884 0.0023592821 0.001037662 -0.0022510675 -12.491352 0 736594 -12.491352 -12.491352 -7.9232948e-05 -0.00011053048 -9.6411245e-05 -3.0757123e-05 -12.491352 0 Loop time of 1.31562 on 1 procs for 654 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 = -12.4913339349 -12.4913516017 -12.4913516017 Force two-norm initial, final = 0.0187507 4.94318e-07 Force max component initial, final = 0.0173187 3.6221e-07 Final line search alpha, max atom move = 1 3.6221e-07 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 94.80 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 1.21 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.05 Other | | 0.05105 | | | 3.88 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 736594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736594 -12.493508 -12.493508 -3.4712899 2.0306865 -2.7046292 -9.739927 -12.493508 0 736600 -12.493549 -12.493549 -2.1263651 -1.7284897 -2.290472 -2.3601337 -12.493549 0 736700 -12.493569 -12.493569 0.0042381747 -0.01595702 -0.037774561 0.066446105 -12.493569 0 736800 -12.493569 -12.493569 -0.0096685055 0.0073649046 -0.030762174 -0.005608247 -12.493569 0 736900 -12.493569 -12.493569 -0.00067375944 -0.0019978968 0.00049605055 -0.00051943208 -12.493569 0 736986 -12.493569 -12.493569 1.295459e-06 3.1733431e-06 2.7016475e-06 -1.9886136e-06 -12.493569 0 Loop time of 0.820687 on 1 procs for 392 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4935081047 -12.4935692997 -12.4935692997 Force two-norm initial, final = 0.0344138 3.01359e-07 Force max component initial, final = 0.0319182 7.2883e-08 Final line search alpha, max atom move = 0.5 3.64415e-08 Iterations, force evaluations = 392 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77727 | 0.77727 | 0.77727 | 0.0 | 94.71 Neigh | 0.0039248 | 0.0039248 | 0.0039248 | 0.0 | 0.48 Comm | 0.0098553 | 0.0098553 | 0.0098553 | 0.0 | 1.20 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.02915 | | | 3.55 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736986 -12.496659 -12.496659 -4.6081451 3.5690483 -3.6551485 -13.738335 -12.496659 0 737000 -12.496765 -12.496765 -1.2333278 -5.4480874 -2.2573378 4.0054419 -12.496765 0 737100 -12.496783 -12.496783 -0.082438761 -0.061434911 -0.13567284 -0.050208536 -12.496783 0 737200 -12.496783 -12.496783 -0.0077669142 -0.045986694 0.059059931 -0.03637398 -12.496783 0 737300 -12.496783 -12.496783 -0.0034233804 0.019332487 -0.034499356 0.0048967279 -12.496783 0 737400 -12.496783 -12.496783 0.0056184261 0.011325179 -0.0020493458 0.0075794454 -12.496783 0 737500 -12.496783 -12.496783 -0.0034065591 0.00062011468 -0.0052773111 -0.0055624809 -12.496783 0 737600 -12.496783 -12.496783 0.00052112346 0.0025280877 -0.0015465713 0.000581854 -12.496783 0 737700 -12.496783 -12.496783 2.4071146e-05 2.6518346e-05 3.4969732e-05 1.072536e-05 -12.496783 0 737800 -12.496783 -12.496783 0.00013280813 0.00013955174 0.00016165964 9.7213025e-05 -12.496783 0 737900 -12.496783 -12.496783 4.0432171e-08 -2.9419248e-07 -6.6790734e-07 1.0833963e-06 -12.496783 0 737938 -12.496783 -12.496783 2.1170763e-07 1.8097571e-07 4.943582e-08 4.0471136e-07 -12.496783 0 Loop time of 1.925 on 1 procs for 952 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 = -12.4966587326 -12.4967831237 -12.4967831237 Force two-norm initial, final = 0.0489101 1.5299e-09 Force max component initial, final = 0.0450152 1.32613e-09 Final line search alpha, max atom move = 1 1.32613e-09 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 94.43 Neigh | 0.0079899 | 0.0079899 | 0.0079899 | 0.0 | 0.42 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 1.26 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.07387 | | | 3.84 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737938 -12.500712 -12.500712 -5.1753731 4.9726361 -4.271436 -16.227319 -12.500712 0 738000 -12.500896 -12.500896 -0.0016598194 0.21158182 -0.097369691 -0.11919159 -12.500896 0 738100 -12.500897 -12.500897 -0.12359628 -0.095804938 -0.098131269 -0.17685264 -12.500897 0 738200 -12.500897 -12.500897 -0.16330536 -0.12300225 -0.21252862 -0.15438522 -12.500897 0 738300 -12.500899 -12.500899 -0.03710771 -0.10862345 0.28351508 -0.28621477 -12.500899 0 738400 -12.500899 -12.500899 -0.0056064667 0.0028870817 -0.0068196302 -0.012886852 -12.500899 0 738500 -12.500899 -12.500899 -0.00011915011 -0.00037187407 -0.00087067526 0.00088509902 -12.500899 0 738600 -12.500899 -12.500899 1.3861061e-05 1.6413159e-05 1.8757948e-05 6.4120745e-06 -12.500899 0 738644 -12.500899 -12.500899 -4.7825829e-10 -1.8622889e-07 3.4198177e-08 1.5059593e-07 -12.500899 0 Loop time of 1.59343 on 1 procs for 706 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5007118355 -12.5008990324 -12.5008990324 Force two-norm initial, final = 0.0584664 8.91352e-09 Force max component initial, final = 0.0531614 2.08221e-09 Final line search alpha, max atom move = 0.5 1.04111e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 94.79 Neigh | 0.0078413 | 0.0078413 | 0.0078413 | 0.0 | 0.49 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 1.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.05555 | | | 3.49 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 738644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738644 -12.505386 -12.505386 -7.6659581 3.8626794 -6.4728505 -20.387703 -12.505386 0 738700 -12.50564 -12.50564 0.78453592 0.49772358 0.88601339 0.96987078 -12.50564 0 738800 -12.505657 -12.505657 -0.084989217 0.1547517 -0.35878486 -0.050934498 -12.505657 0 738900 -12.505658 -12.505658 0.0096597617 0.013775197 0.011104743 0.0040993445 -12.505658 0 739000 -12.505658 -12.505658 0.043370642 0.04954664 0.043103444 0.037461844 -12.505658 0 739100 -12.505658 -12.505658 0.0046414533 0.0071948458 0.0062953255 0.00043418865 -12.505658 0 739200 -12.505658 -12.505658 -0.0042497176 -0.0042418494 -0.0066772321 -0.0018300714 -12.505658 0 739300 -12.505658 -12.505658 0.0021739557 0.0018117742 0.0035579959 0.0011520971 -12.505658 0 739400 -12.505658 -12.505658 0.00087285172 -0.00016574944 -0.00039817866 0.0031824832 -12.505658 0 739500 -12.505658 -12.505658 -0.0003577662 -0.0002683812 -0.00020275682 -0.00060216058 -12.505658 0 739600 -12.505658 -12.505658 6.9198752e-06 6.5500031e-06 8.9179022e-06 5.2917205e-06 -12.505658 0 739700 -12.505658 -12.505658 -3.4712972e-10 -1.7135522e-09 1.4902684e-09 -8.1810539e-10 -12.505658 0 739701 -12.505658 -12.505658 -3.4712972e-10 -1.7135522e-09 1.4902684e-09 -8.1810539e-10 -12.505658 0 Loop time of 2.07334 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5053855466 -12.5056580241 -12.5056580241 Force two-norm initial, final = 0.0724453 5.592e-10 Force max component initial, final = 0.0667777 1.27711e-10 Final line search alpha, max atom move = 0.5 6.38554e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9489 | 1.9489 | 1.9489 | 0.0 | 94.00 Neigh | 0.016877 | 0.016877 | 0.016877 | 0.0 | 0.81 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 1.26 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.08033 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 739701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739701 -12.510303 -12.510303 -7.1280316 6.0277837 -7.5450343 -19.866844 -12.510303 0 739800 -12.510587 -12.510587 0.076890972 0.062234689 0.12456804 0.043870191 -12.510587 0 739900 -12.510587 -12.510587 0.046901048 0.01924693 0.096337552 0.025118662 -12.510587 0 740000 -12.510588 -12.510588 0.045425622 0.049162693 0.064489308 0.022624866 -12.510588 0 740100 -12.510588 -12.510588 0.036279123 -0.0068511865 -0.0095460793 0.12523463 -12.510588 0 740200 -12.510588 -12.510588 -0.0024768779 -0.017348883 -0.012964784 0.022883033 -12.510588 0 740300 -12.510588 -12.510588 -0.013361279 -0.02153368 -0.022863491 0.0043133331 -12.510588 0 740400 -12.510588 -12.510588 -0.0091759421 -0.0098653976 -0.0094162216 -0.0082462072 -12.510588 0 740500 -12.510588 -12.510588 -0.0022335165 -0.0023003394 -0.0026777708 -0.0017224392 -12.510588 0 740600 -12.510588 -12.510588 0.00023751145 -0.0014520774 -0.00055653463 0.0027211464 -12.510588 0 740700 -12.510588 -12.510588 0.00039728432 0.00047315617 0.00041491312 0.00030378366 -12.510588 0 740740 -12.510588 -12.510588 1.1168859e-05 -0.00010851705 -0.00021236455 0.00035438818 -12.510588 0 Loop time of 2.28242 on 1 procs for 1039 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 = -12.5103030836 -12.510588024 -12.510588024 Force two-norm initial, final = 0.0735993 1.405e-06 Force max component initial, final = 0.0650535 1.16049e-06 Final line search alpha, max atom move = 1 1.16049e-06 Iterations, force evaluations = 1039 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1495 | 2.1495 | 2.1495 | 0.0 | 94.18 Neigh | 0.0096126 | 0.0096126 | 0.0096126 | 0.0 | 0.42 Comm | 0.025397 | 0.025397 | 0.025397 | 0.0 | 1.11 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.04 Other | | 0.09669 | | | 4.24 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 25 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 : 740740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740740 -12.514682 -12.514682 -6.5334521 6.2522366 -8.3867848 -17.465808 -12.514682 0 740800 -12.514889 -12.514889 0.055221175 -0.57519885 -0.093878214 0.83474059 -12.514889 0 740900 -12.514897 -12.514897 0.0054626797 0.020524391 0.005484513 -0.0096208652 -12.514897 0 741000 -12.514897 -12.514897 0.00083728024 -0.00066690459 0.008524104 -0.0053453587 -12.514897 0 741100 -12.514897 -12.514897 0.00071375381 0.00085597606 0.00080637451 0.00047891085 -12.514897 0 741200 -12.514897 -12.514897 -0.0012865885 -0.0017051062 -0.00043246532 -0.0017221939 -12.514897 0 741300 -12.514897 -12.514897 0.00017361064 0.00015985701 7.8029123e-05 0.00028294578 -12.514897 0 741400 -12.514897 -12.514897 -6.3521338e-05 -1.1987643e-05 -9.0628861e-05 -8.7947508e-05 -12.514897 0 741453 -12.514897 -12.514897 -1.8485952e-08 6.7452269e-06 3.3057717e-06 -1.0106456e-05 -12.514897 0 Loop time of 1.63611 on 1 procs for 713 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5146816374 -12.514896607 -12.514896607 Force two-norm initial, final = 0.0677257 7.17543e-08 Force max component initial, final = 0.0571754 3.30857e-08 Final line search alpha, max atom move = 0.5 1.65429e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 94.70 Neigh | 0.0099714 | 0.0099714 | 0.0099714 | 0.0 | 0.61 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 1.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.05785 | | | 3.54 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 741453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741453 -12.517443 -12.517443 -3.7661429 8.1064356 -8.68007 -10.724794 -12.517443 0 741500 -12.517522 -12.517522 -1.680511 -1.4803547 -2.2498294 -1.3113488 -12.517522 0 741600 -12.517527 -12.517527 0.094616758 0.20050992 0.07577574 0.007564609 -12.517527 0 741700 -12.517528 -12.517528 0.13912492 0.052290821 0.17952918 0.18555475 -12.517528 0 741800 -12.517528 -12.517528 0.062509893 0.061189814 -0.014299295 0.14063916 -12.517528 0 741900 -12.517528 -12.517528 0.0098163898 0.022103217 -0.014327781 0.021673734 -12.517528 0 742000 -12.517528 -12.517528 0.0030404272 0.0054000014 -0.0025837917 0.0063050718 -12.517528 0 742100 -12.517528 -12.517528 0.0020398445 0.0032313201 0.0012950462 0.0015931673 -12.517528 0 742200 -12.517528 -12.517528 -0.00049323654 -0.00049747941 -0.00054008556 -0.00044214465 -12.517528 0 742300 -12.517528 -12.517528 -5.7738918e-09 1.7645081e-09 -3.4877288e-09 -1.5598455e-08 -12.517528 0 742326 -12.517528 -12.517528 -6.5593481e-08 6.7056223e-07 -7.14933e-07 -1.5240967e-07 -12.517528 0 Loop time of 1.96542 on 1 procs for 873 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 = -12.5174432412 -12.5175282013 -12.5175282013 Force two-norm initial, final = 0.0529012 3.25444e-09 Force max component initial, final = 0.0351003 2.33998e-09 Final line search alpha, max atom move = 1 2.33998e-09 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.834 | 1.834 | 1.834 | 0.0 | 93.32 Neigh | 0.0083489 | 0.0083489 | 0.0083489 | 0.0 | 0.42 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 1.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.05 Other | | 0.1004 | | | 5.11 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 742326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742326 -12.517332 -12.517332 0.37353854 8.7840371 -8.2408972 0.57747573 -12.517332 0 742400 -12.517338 -12.517338 0.02195694 0.05598509 -0.001507014 0.011392744 -12.517338 0 742500 -12.517338 -12.517338 0.0018240161 0.0043856848 -9.8128257e-05 0.0011844918 -12.517338 0 742600 -12.517338 -12.517338 8.2327498e-05 0.00016888919 2.5190844e-05 5.2902465e-05 -12.517338 0 742681 -12.517338 -12.517338 -2.9483925e-09 -1.7691634e-08 -4.0132481e-09 1.2859704e-08 -12.517338 0 Loop time of 0.666642 on 1 procs for 355 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 = -12.5173319742 -12.5173379238 -12.5173379238 Force two-norm initial, final = 0.0394618 5.19523e-09 Force max component initial, final = 0.0287448 1.02366e-09 Final line search alpha, max atom move = 0.5 5.11832e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63189 | 0.63189 | 0.63189 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081258 | 0.0081258 | 0.0081258 | 0.0 | 1.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.05 Other | | 0.02624 | | | 3.94 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 742681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742681 -12.513536 -12.513536 6.4399642 9.0566943 -6.1579409 16.421139 -12.513536 0 742700 -12.513674 -12.513674 0.47348339 1.6795295 -1.2085856 0.9495063 -12.513674 0 742800 -12.513698 -12.513698 0.19486584 -0.2309049 0.064250004 0.75125242 -12.513698 0 742900 -12.513699 -12.513699 -0.039790486 -0.099458607 0.075000601 -0.094913452 -12.513699 0 743000 -12.513699 -12.513699 0.0025973984 -0.005320424 -0.02550519 0.038617809 -12.513699 0 743100 -12.5137 -12.5137 0.0017921324 0.0049202369 0.016162161 -0.015706001 -12.5137 0 743200 -12.5137 -12.5137 -0.00057040447 0.0013602697 0.00018803891 -0.003259522 -12.5137 0 743300 -12.5137 -12.5137 -5.9372198e-05 0.00012613685 -4.0498059e-05 -0.00026375539 -12.5137 0 743387 -12.5137 -12.5137 2.7005768e-07 -1.6310874e-06 1.3409822e-06 1.1002782e-06 -12.5137 0 Loop time of 1.88139 on 1 procs for 706 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5135355433 -12.5136995432 -12.5136995432 Force two-norm initial, final = 0.0655173 2.27237e-07 Force max component initial, final = 0.0537371 5.94686e-08 Final line search alpha, max atom move = 0.5 2.97343e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 93.61 Neigh | 0.0079627 | 0.0079627 | 0.0079627 | 0.0 | 0.42 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.95 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.04 Other | | 0.09344 | | | 4.97 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743387 -12.50635 -12.50635 11.786162 8.8595117 -5.2274679 31.726442 -12.50635 0 743400 -12.506817 -12.506817 2.3805843 4.9329354 0.084761776 2.1240557 -12.506817 0 743500 -12.506933 -12.506933 0.076501073 0.073702369 0.057669414 0.098131437 -12.506933 0 743600 -12.506934 -12.506934 0.021425749 0.052020075 0.012436925 -0.00017975442 -12.506934 0 743700 -12.506934 -12.506934 0.020527624 0.039856974 0.015568508 0.0061573911 -12.506934 0 743800 -12.506934 -12.506934 0.0034310444 0.016761631 -0.0054915916 -0.00097690566 -12.506934 0 743885 -12.506934 -12.506934 -0.00019351077 -0.0002706199 -7.2511449e-05 -0.00023740097 -12.506934 0 Loop time of 1.2093 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5063504139 -12.506933852 -12.506933852 Force two-norm initial, final = 0.111271 1.266e-06 Force max component initial, final = 0.103844 8.86059e-07 Final line search alpha, max atom move = 1 8.86059e-07 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1391 | 1.1391 | 1.1391 | 0.0 | 94.19 Neigh | 0.0089328 | 0.0089328 | 0.0089328 | 0.0 | 0.74 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 1.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.05 Other | | 0.04652 | | | 3.85 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 743885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743885 -12.497053 -12.497053 14.362911 4.9558498 -3.6660463 41.798929 -12.497053 0 743900 -12.497875 -12.497875 -8.3153916 -14.48584 -6.1273365 -4.3329982 -12.497875 0 744000 -12.498055 -12.498055 0.1012773 0.30158412 0.066208303 -0.063960516 -12.498055 0 744100 -12.498057 -12.498057 0.10047957 -0.040851828 0.14221538 0.20007515 -12.498057 0 744200 -12.498057 -12.498057 -0.040277491 -0.055636087 -0.060204745 -0.0049916415 -12.498057 0 744300 -12.498057 -12.498057 -0.0014048269 0.023724282 0.0088254407 -0.036764204 -12.498057 0 744400 -12.498057 -12.498057 0.00054462288 -0.0065649181 0.014648357 -0.0064495698 -12.498057 0 744500 -12.498057 -12.498057 -3.3868993e-06 0.0018994459 -0.0027318895 0.00082228295 -12.498057 0 744600 -12.498057 -12.498057 1.3511151e-05 -0.00068959929 0.00057789551 0.00015223723 -12.498057 0 744700 -12.498057 -12.498057 -0.00033826085 -4.1202186e-05 -9.2647594e-05 -0.00088093276 -12.498057 0 744800 -12.498057 -12.498057 0.00097259659 0.0013876916 0.0015719833 -4.1885118e-05 -12.498057 0 744900 -12.498057 -12.498057 1.3397515e-05 5.3145446e-06 -1.1342292e-05 4.6220291e-05 -12.498057 0 744952 -12.498057 -12.498057 5.2756824e-07 6.2703334e-08 1.7993119e-07 1.3400702e-06 -12.498057 0 Loop time of 2.64209 on 1 procs for 1067 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4970528688 -12.4980571448 -12.4980571448 Force two-norm initial, final = 0.141388 1.03394e-08 Force max component initial, final = 0.136863 4.38731e-09 Final line search alpha, max atom move = 0.5 2.19365e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4913 | 2.4913 | 2.4913 | 0.0 | 94.29 Neigh | 0.018739 | 0.018739 | 0.018739 | 0.0 | 0.71 Comm | 0.040565 | 0.040565 | 0.040565 | 0.0 | 1.54 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.04 Other | | 0.09012 | | | 3.41 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 744952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744952 -12.486931 -12.486931 17.089563 3.1329769 -1.4607563 49.596469 -12.486931 0 745000 -12.488183 -12.488183 1.1799084 0.1719337 2.2361196 1.131672 -12.488183 0 745100 -12.488241 -12.488241 0.65735893 1.2386339 0.60651047 0.12693245 -12.488241 0 745200 -12.488251 -12.488251 -0.18906483 0.19516677 -0.35977111 -0.40259016 -12.488251 0 745300 -12.488251 -12.488251 -0.099633176 -0.020909683 -0.033860557 -0.24412929 -12.488251 0 745400 -12.488252 -12.488252 0.026291187 0.02580345 0.02276915 0.03030096 -12.488252 0 745500 -12.488252 -12.488252 2.1959505e-06 -6.5499829e-05 -6.9134945e-05 0.00014122263 -12.488252 0 745600 -12.488252 -12.488252 -0.00014264246 -9.5692022e-05 -8.3955687e-05 -0.00024827967 -12.488252 0 745700 -12.488252 -12.488252 -9.3213433e-06 -9.1484726e-06 -1.7404034e-05 -1.4115232e-06 -12.488252 0 745719 -12.488252 -12.488252 3.278285e-06 -7.0783919e-06 -2.1079313e-07 1.712404e-05 -12.488252 0 Loop time of 1.81266 on 1 procs for 767 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4869312783 -12.4882517865 -12.4882517865 Force two-norm initial, final = 0.166288 8.11648e-08 Force max component initial, final = 0.162469 5.60899e-08 Final line search alpha, max atom move = 1 5.60899e-08 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7005 | 1.7005 | 1.7005 | 0.0 | 93.81 Neigh | 0.027398 | 0.027398 | 0.027398 | 0.0 | 1.51 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 1.16 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.04 Other | | 0.06283 | | | 3.47 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745719 -12.477092 -12.477092 17.679833 2.4012898 -0.85393183 51.49214 -12.477092 0 745800 -12.478461 -12.478461 0.14227907 0.10489448 0.11207154 0.20987119 -12.478461 0 745900 -12.478473 -12.478473 0.0080024737 -0.00075392896 0.036340163 -0.011578813 -12.478473 0 746000 -12.478473 -12.478473 -0.0047047621 0.016437317 -0.0088938814 -0.021657722 -12.478473 0 746100 -12.478473 -12.478473 -0.027986377 -0.051674329 0.00047790861 -0.032762712 -12.478473 0 746200 -12.478473 -12.478473 0.033656297 0.072967088 0.004160355 0.023841448 -12.478473 0 746300 -12.478473 -12.478473 0.00073818182 -0.0012810888 -0.0030475226 0.0065431568 -12.478473 0 746400 -12.478473 -12.478473 -0.0014053974 -0.0022991673 -0.000442781 -0.0014742437 -12.478473 0 746445 -12.478473 -12.478473 -0.00021271311 -0.00015962051 -0.00031358809 -0.00016493072 -12.478473 0 Loop time of 1.92935 on 1 procs for 726 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 = -12.4770922974 -12.4784733764 -12.4784733764 Force two-norm initial, final = 0.172423 1.34158e-06 Force max component initial, final = 0.168773 1.02841e-06 Final line search alpha, max atom move = 1 1.02841e-06 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7696 | 1.7696 | 1.7696 | 0.0 | 91.72 Neigh | 0.032412 | 0.032412 | 0.032412 | 0.0 | 1.68 Comm | 0.051885 | 0.051885 | 0.051885 | 0.0 | 2.69 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.04 Other | | 0.0745 | | | 3.86 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 746445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746445 -12.468087 -12.468087 17.395503 1.2338705 0.4037937 50.548844 -12.468087 0 746500 -12.469334 -12.469334 4.6354381 4.5585178 5.5655017 3.7822949 -12.469334 0 746600 -12.469374 -12.469374 -0.062648635 -0.072824301 -0.1052909 -0.0098307082 -12.469374 0 746700 -12.469375 -12.469375 -0.088235965 -0.10365539 0.01285431 -0.17390681 -12.469375 0 746800 -12.469375 -12.469375 0.01120662 0.010003302 0.015394987 0.0082215708 -12.469375 0 746900 -12.469375 -12.469375 0.041590873 0.069436222 0.018097418 0.037238978 -12.469375 0 747000 -12.469375 -12.469375 0.00037554367 0.00080032848 -0.0006101562 0.00093645873 -12.469375 0 747100 -12.469375 -12.469375 -0.00017281517 0.00084208888 -0.002157477 0.00079694265 -12.469375 0 747158 -12.469375 -12.469375 2.283262e-06 -2.537785e-05 -1.6683295e-05 4.8910931e-05 -12.469375 0 Loop time of 1.62 on 1 procs for 713 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4680871313 -12.4693752785 -12.4693752785 Force two-norm initial, final = 0.169018 3.02104e-07 Force max component initial, final = 0.165781 1.60405e-07 Final line search alpha, max atom move = 0.5 8.02027e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5099 | 1.5099 | 1.5099 | 0.0 | 93.20 Neigh | 0.014684 | 0.014684 | 0.014684 | 0.0 | 0.91 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 1.16 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Other | | 0.07572 | | | 4.67 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 747158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747158 -12.46024 -12.46024 14.352417 -1.8389432 -0.16071609 45.056911 -12.46024 0 747200 -12.461226 -12.461226 -0.12471423 0.42645258 -1.3025174 0.50192209 -12.461226 0 747300 -12.461279 -12.461279 0.16458127 0.24079805 0.095482265 0.15746348 -12.461279 0 747400 -12.46128 -12.46128 -0.029598497 -0.073734409 -0.0092519939 -0.0058090892 -12.46128 0 747500 -12.46128 -12.46128 -0.0077563176 -0.013470776 0.0077388447 -0.017537022 -12.46128 0 747600 -12.46128 -12.46128 -0.0095601246 -0.0082611798 -0.011016678 -0.0094025159 -12.46128 0 747700 -12.46128 -12.46128 -1.9389422e-05 2.6993226e-05 -1.6705092e-06 -8.3490984e-05 -12.46128 0 747800 -12.46128 -12.46128 4.1778904e-07 4.3176687e-07 4.7002495e-07 3.5157529e-07 -12.46128 0 747864 -12.46128 -12.46128 8.605375e-10 -6.8137702e-09 7.3718196e-09 2.0235631e-09 -12.46128 0 Loop time of 1.54445 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.460240348 -12.461279723 -12.461279723 Force two-norm initial, final = 0.150813 1.66977e-10 Force max component initial, final = 0.147861 3.30821e-11 Final line search alpha, max atom move = 0.5 1.65411e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4493 | 1.4493 | 1.4493 | 0.0 | 93.84 Neigh | 0.016198 | 0.016198 | 0.016198 | 0.0 | 1.05 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 1.23 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.05918 | | | 3.83 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 747864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747864 -12.460006 -12.460006 2.0668099 0.50091208 -0.74610556 6.4456233 -12.460006 0 747900 -12.460028 -12.460028 -0.17853524 -0.10943179 -0.15478184 -0.27139208 -12.460028 0 748000 -12.46003 -12.46003 -0.01584681 -0.034834693 0.011316184 -0.024021921 -12.46003 0 748100 -12.46003 -12.46003 -0.0051900028 -0.0016299741 -0.0041505279 -0.0097895063 -12.46003 0 748200 -12.46003 -12.46003 -0.0060587395 -0.012762076 -0.0024420962 -0.0029720461 -12.46003 0 748300 -12.46003 -12.46003 -0.0036844502 -0.00064830585 -0.0044317891 -0.0059732555 -12.46003 0 748343 -12.46003 -12.46003 0.00013508918 7.0222049e-05 -7.1055793e-05 0.00040610129 -12.46003 0 Loop time of 1.02539 on 1 procs for 479 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 = -12.4600059283 -12.4600297158 -12.4600297158 Force two-norm initial, final = 0.0217576 2.14262e-06 Force max component initial, final = 0.0211636 1.33339e-06 Final line search alpha, max atom move = 1 1.33339e-06 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96892 | 0.96892 | 0.96892 | 0.0 | 94.49 Neigh | 0.0042641 | 0.0042641 | 0.0042641 | 0.0 | 0.42 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 1.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.03939 | | | 3.84 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 748343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748343 -12.452181 -12.452181 12.177944 -2.3455797 -0.32403864 39.20345 -12.452181 0 748400 -12.452971 -12.452971 -0.43225095 -0.58905337 -0.14882519 -0.55887429 -12.452971 0 748500 -12.45299 -12.45299 0.39213561 0.53545491 0.50187951 0.1390724 -12.45299 0 748600 -12.45299 -12.45299 -0.0364129 -0.063745096 0.012972697 -0.058466302 -12.45299 0 748700 -12.452991 -12.452991 0.0042251334 -0.02187715 0.037622115 -0.0030695645 -12.452991 0 748800 -12.452991 -12.452991 -0.010336009 -0.0052348137 -0.017782983 -0.0079902291 -12.452991 0 748900 -12.452991 -12.452991 0.0009445954 0.00069878142 0.00065334593 0.0014816588 -12.452991 0 749000 -12.452991 -12.452991 7.3357912e-05 -0.00029859932 0.00057777792 -5.9104865e-05 -12.452991 0 749049 -12.452991 -12.452991 -2.1408912e-08 -6.2166529e-07 8.544956e-07 -2.9705705e-07 -12.452991 0 Loop time of 1.58073 on 1 procs for 706 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4521813267 -12.4529906487 -12.4529906487 Force two-norm initial, final = 0.131436 8.32614e-08 Force max component initial, final = 0.128732 1.69324e-08 Final line search alpha, max atom move = 0.5 8.46618e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4909 | 1.4909 | 1.4909 | 0.0 | 94.32 Neigh | 0.01 | 0.01 | 0.01 | 0.0 | 0.63 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 1.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.05 Other | | 0.06033 | | | 3.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 749049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749049 -12.44647 -12.44647 10.182504 -2.5835779 -0.24782192 33.378911 -12.44647 0 749100 -12.447037 -12.447037 -0.45390056 -0.61561166 -0.26443893 -0.48165109 -12.447037 0 749200 -12.44706 -12.44706 -0.11163167 -0.12983038 -0.13712004 -0.067944596 -12.44706 0 749300 -12.44706 -12.44706 -0.0036242612 -0.011336283 -0.010144312 0.010607812 -12.44706 0 749400 -12.44706 -12.44706 0.00045589101 -0.0040945324 0.0040011062 0.0014610992 -12.44706 0 749500 -12.44706 -12.44706 -0.00071484366 -0.00069698735 -0.0010975491 -0.00034999452 -12.44706 0 749600 -12.44706 -12.44706 2.7077838e-05 1.8638282e-05 5.5231139e-05 7.3640936e-06 -12.44706 0 749700 -12.44706 -12.44706 -3.3637525e-05 -2.3550345e-05 -4.2222238e-05 -3.5139992e-05 -12.44706 0 749765 -12.44706 -12.44706 -1.4745223e-10 -2.3690888e-08 -1.8840355e-09 2.5132567e-08 -12.44706 0 Loop time of 1.55775 on 1 procs for 716 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4464695273 -12.4470598081 -12.4470598081 Force two-norm initial, final = 0.112057 4.02756e-10 Force max component initial, final = 0.109661 8.25681e-11 Final line search alpha, max atom move = 0.5 4.1284e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 94.33 Neigh | 0.0094249 | 0.0094249 | 0.0094249 | 0.0 | 0.61 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 1.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.05955 | | | 3.82 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749765 -12.441753 -12.441753 8.9567664 -1.9357323 0.15575796 28.650274 -12.441753 0 749800 -12.442156 -12.442156 0.91332677 1.5354182 -2.0141795 3.2187417 -12.442156 0 749900 -12.442178 -12.442178 -0.28110558 -0.050903686 0.0017153909 -0.79412845 -12.442178 0 750000 -12.442179 -12.442179 -0.028254173 0.024303732 -0.095063961 -0.014002291 -12.442179 0 750100 -12.44218 -12.44218 -0.017518725 -0.0080714672 -0.011357993 -0.033126715 -12.44218 0 750200 -12.44218 -12.44218 0.0049486445 0.0218259 -0.015751207 0.0087712403 -12.44218 0 750300 -12.44218 -12.44218 -5.3889289e-05 1.1746946e-05 -0.00013750198 -3.5912829e-05 -12.44218 0 750400 -12.44218 -12.44218 -2.5720779e-06 3.3971869e-06 -4.6588935e-06 -6.4545273e-06 -12.44218 0 750424 -12.44218 -12.44218 4.8215759e-07 6.5272548e-07 1.4766618e-07 6.4608109e-07 -12.44218 0 Loop time of 1.53543 on 1 procs for 659 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 = -12.4417531562 -12.4421797906 -12.4421797906 Force two-norm initial, final = 0.0960441 3.21441e-09 Force max component initial, final = 0.0941657 2.14622e-09 Final line search alpha, max atom move = 1 2.14622e-09 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 94.58 Neigh | 0.011097 | 0.011097 | 0.011097 | 0.0 | 0.72 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 1.12 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.05 Other | | 0.05413 | | | 3.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 750424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750424 -12.438015 -12.438015 7.1138904 -1.7429048 0.14663357 22.937942 -12.438015 0 750500 -12.438289 -12.438289 0.23722125 0.29838161 0.1713241 0.24195803 -12.438289 0 750600 -12.438292 -12.438292 -0.22814217 -0.25257985 -0.35050234 -0.081344312 -12.438292 0 750700 -12.438292 -12.438292 -0.031103504 -0.031899653 -0.0028481374 -0.058562723 -12.438292 0 750800 -12.438292 -12.438292 0.0066907136 -0.048717183 0.050411304 0.01837802 -12.438292 0 750900 -12.438292 -12.438292 -0.0035245771 -0.0023892951 -0.0039755127 -0.0042089233 -12.438292 0 751000 -12.438292 -12.438292 -0.0016796641 -0.0068415881 0.0027241672 -0.00092157151 -12.438292 0 751100 -12.438292 -12.438292 -1.7785015e-05 -0.00026939825 4.0855467e-05 0.00017518774 -12.438292 0 751130 -12.438292 -12.438292 -1.1633185e-06 -2.2194582e-07 -2.6177646e-06 -6.50245e-07 -12.438292 0 Loop time of 1.52026 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4380153776 -12.4382924138 -12.4382924138 Force two-norm initial, final = 0.0769446 4.02378e-07 Force max component initial, final = 0.0754192 8.92722e-08 Final line search alpha, max atom move = 0.5 4.46361e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 94.61 Neigh | 0.0065479 | 0.0065479 | 0.0065479 | 0.0 | 0.43 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 1.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.05689 | | | 3.74 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 751130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751130 -12.435182 -12.435182 5.3691534 -1.4289776 0.11801106 17.418427 -12.435182 0 751200 -12.435341 -12.435341 -0.057089874 -0.23463022 -0.29022167 0.35358226 -12.435341 0 751300 -12.435344 -12.435344 0.037010527 0.016333429 0.044574289 0.050123863 -12.435344 0 751400 -12.435344 -12.435344 0.0051360487 0.0088080445 -0.0058167612 0.012416863 -12.435344 0 751500 -12.435344 -12.435344 -0.0025770527 -0.0038554561 -0.0017551139 -0.0021205879 -12.435344 0 751600 -12.435344 -12.435344 -0.00024148968 0.0016451166 0.0011653648 -0.0035349505 -12.435344 0 751700 -12.435344 -12.435344 0.0052851364 0.0037459603 0.0054377545 0.0066716944 -12.435344 0 751800 -12.435344 -12.435344 -1.266013e-05 -6.2691541e-05 2.7983988e-05 -3.2728365e-06 -12.435344 0 751836 -12.435344 -12.435344 -6.7361659e-09 -4.6208554e-08 -1.1983832e-07 1.4583838e-07 -12.435344 0 Loop time of 1.64189 on 1 procs for 706 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4351821186 -12.4353442278 -12.4353442278 Force two-norm initial, final = 0.0584601 5.65851e-08 Force max component initial, final = 0.0572889 1.48578e-08 Final line search alpha, max atom move = 0.5 7.42891e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 94.70 Neigh | 0.0083323 | 0.0083323 | 0.0083323 | 0.0 | 0.51 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 1.12 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.04 Other | | 0.05939 | | | 3.62 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 751836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751836 -12.43321 -12.43321 3.7167859 -1.0392513 0.079379166 12.11023 -12.43321 0 751900 -12.433288 -12.433288 -0.30528391 0.030624238 -0.73354418 -0.21293178 -12.433288 0 752000 -12.433289 -12.433289 0.0075475286 0.0035769996 0.013613057 0.0054525291 -12.433289 0 752100 -12.433289 -12.433289 0.0041527737 -0.0039387726 0.014291435 0.0021056587 -12.433289 0 752200 -12.433289 -12.433289 0.00077468404 0.00044560326 -0.00048202955 0.0023604784 -12.433289 0 752300 -12.433289 -12.433289 -7.220104e-05 -0.00023452248 0.00016666336 -0.000148744 -12.433289 0 752400 -12.433289 -12.433289 0.00012257124 5.2028555e-05 0.00021035422 0.00010533095 -12.433289 0 752500 -12.433289 -12.433289 -2.8240992e-05 -0.00016686548 5.7995609e-05 2.4146897e-05 -12.433289 0 752600 -12.433289 -12.433289 -1.0331391e-05 -1.384378e-07 -1.6924332e-05 -1.3931402e-05 -12.433289 0 752648 -12.433289 -12.433289 -4.7172542e-06 1.7810241e-05 -3.3067734e-05 1.1057305e-06 -12.433289 0 Loop time of 1.8344 on 1 procs for 812 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 = -12.4332097766 -12.4332893842 -12.4332893842 Force two-norm initial, final = 0.040659 1.24179e-07 Force max component initial, final = 0.0398398 1.08802e-07 Final line search alpha, max atom move = 1 1.08802e-07 Iterations, force evaluations = 812 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7387 | 1.7387 | 1.7387 | 0.0 | 94.78 Neigh | 0.0061791 | 0.0061791 | 0.0061791 | 0.0 | 0.34 Comm | 0.020835 | 0.020835 | 0.020835 | 0.0 | 1.14 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.05 Other | | 0.06764 | | | 3.69 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 752648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752648 -12.432067 -12.432067 2.1437361 -0.60805924 0.036072013 7.0031957 -12.432067 0 752700 -12.432093 -12.432093 -0.011456561 -0.014867542 0.0091628617 -0.028665004 -12.432093 0 752800 -12.432094 -12.432094 -0.011420198 -0.0071964927 -0.007470748 -0.019593354 -12.432094 0 752900 -12.432094 -12.432094 -0.0030704649 -0.002777535 -0.0011813501 -0.0052525096 -12.432094 0 753000 -12.432094 -12.432094 3.3646998e-06 2.3844869e-05 -2.5246544e-05 1.1495774e-05 -12.432094 0 753047 -12.432094 -12.432094 3.3073237e-06 7.6812232e-05 8.5692099e-05 -0.00015258236 -12.432094 0 Loop time of 1.16042 on 1 procs for 399 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 = -12.4320665842 -12.4320936584 -12.4320936584 Force two-norm initial, final = 0.0235154 6.44883e-07 Force max component initial, final = 0.0230428 5.02047e-07 Final line search alpha, max atom move = 1 5.02047e-07 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 93.15 Neigh | 0.0030005 | 0.0030005 | 0.0030005 | 0.0 | 0.26 Comm | 0.015873 | 0.015873 | 0.015873 | 0.0 | 1.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.03 Other | | 0.06013 | | | 5.18 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: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15593 Ave neighs/atom = 134.422 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 : 753047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753047 -12.431734 -12.431734 0.63389882 -0.16213424 -0.0086986798 2.0725294 -12.431734 0 753100 -12.431736 -12.431736 0.10779329 0.21857658 0.16835208 -0.063548795 -12.431736 0 753200 -12.431736 -12.431736 -1.3819997e-05 0.00026104536 -0.00082507851 0.00052257316 -12.431736 0 753300 -12.431736 -12.431736 2.2515756e-06 -0.00011390742 -1.9992578e-05 0.00014065473 -12.431736 0 753394 -12.431736 -12.431736 -1.902531e-06 -3.0396036e-06 -5.016854e-06 2.3488646e-06 -12.431736 0 Loop time of 0.732302 on 1 procs for 347 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 = -12.4317339161 -12.4317363303 -12.4317363303 Force two-norm initial, final = 0.00695463 2.08579e-08 Force max component initial, final = 0.00681997 1.65092e-08 Final line search alpha, max atom move = 1 1.65092e-08 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69682 | 0.69682 | 0.69682 | 0.0 | 95.15 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.10 Comm | 0.0080979 | 0.0080979 | 0.0080979 | 0.0 | 1.11 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.05 Other | | 0.02625 | | | 3.58 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 753394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753394 -12.432207 -12.432207 -0.82962784 0.27637054 -0.053478997 -2.7117751 -12.432207 0 753400 -12.43221 -12.43221 -0.16690464 -0.15370092 -0.19542556 -0.15158742 -12.43221 0 753500 -12.432211 -12.432211 -0.019070985 0.021192986 -0.089028623 0.01062268 -12.432211 0 753600 -12.432211 -12.432211 -0.01095221 -0.0055137854 -0.032414176 0.0050713321 -12.432211 0 753700 -12.432211 -12.432211 -0.0018287757 -0.0048302175 -0.0036503817 0.002994272 -12.432211 0 753800 -12.432211 -12.432211 1.8973655e-05 2.8584421e-05 -4.6792517e-05 7.5129059e-05 -12.432211 0 753828 -12.432211 -12.432211 5.2381651e-05 0.00030987006 -0.00025004948 9.7324372e-05 -12.432211 0 Loop time of 0.851205 on 1 procs for 434 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 = -12.4322067601 -12.4322109668 -12.4322109668 Force two-norm initial, final = 0.00911983 1.41558e-06 Force max component initial, final = 0.00892377 1.01966e-06 Final line search alpha, max atom move = 1 1.01966e-06 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8069 | 0.8069 | 0.8069 | 0.0 | 94.80 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.08 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 1.19 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.03287 | | | 3.86 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 753828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753828 -12.433494 -12.433494 -2.2631631 0.6885154 -0.096800854 -7.3812037 -12.433494 0 753900 -12.433523 -12.433523 -0.45265076 -0.87717563 -0.48007466 -0.00070199742 -12.433523 0 754000 -12.433525 -12.433525 -0.33036162 -0.22085219 -0.4144279 -0.35580477 -12.433525 0 754100 -12.433525 -12.433525 -0.097740001 -0.10677423 -0.032149306 -0.15429647 -12.433525 0 754200 -12.433526 -12.433526 0.03853793 0.092065933 0.096148015 -0.072600158 -12.433526 0 754300 -12.433526 -12.433526 0.010824112 0.012630153 0.0021224935 0.01771969 -12.433526 0 754316 -12.433526 -12.433526 0.00042356534 0.00051054817 7.8484257e-05 0.00068166358 -12.433526 0 Loop time of 1.05063 on 1 procs for 488 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 = -12.4334938385 -12.4335256086 -12.4335256086 Force two-norm initial, final = 0.0248007 4.57876e-06 Force max component initial, final = 0.0242887 2.24309e-06 Final line search alpha, max atom move = 1 2.24309e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9917 | 0.9917 | 0.9917 | 0.0 | 94.39 Neigh | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.23 Comm | 0.011115 | 0.011115 | 0.011115 | 0.0 | 1.06 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.04 Other | | 0.04481 | | | 4.27 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 754316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754316 -12.435617 -12.435617 -3.6814337 1.054826 -0.13624448 -11.962883 -12.435617 0 754400 -12.435702 -12.435702 0.045839449 0.076992931 0.14746144 -0.086936024 -12.435702 0 754500 -12.435702 -12.435702 -0.030402899 -0.059663661 -0.037650835 0.0061057996 -12.435702 0 754600 -12.435702 -12.435702 0.01192186 0.022344609 0.036529747 -0.023108775 -12.435702 0 754700 -12.435702 -12.435702 0.0023451946 -0.019505222 0.0030614498 0.023479356 -12.435702 0 754800 -12.435702 -12.435702 0.0019989498 0.011627451 0.0010704134 -0.0067010145 -12.435702 0 754900 -12.435702 -12.435702 -0.005765216 -0.0092348254 -0.0078603185 -0.00020050417 -12.435702 0 754973 -12.435702 -12.435702 0.00021163039 0.00036311775 0.00023766912 3.4104307e-05 -12.435702 0 Loop time of 1.57004 on 1 procs for 657 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4356173416 -12.4357024975 -12.4357024975 Force two-norm initial, final = 0.0401755 1.75411e-06 Force max component initial, final = 0.039361 1.19452e-06 Final line search alpha, max atom move = 1 1.19452e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 94.00 Neigh | 0.00319 | 0.00319 | 0.00319 | 0.0 | 0.20 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 1.67 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.04 Other | | 0.06416 | | | 4.09 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 754973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754973 -12.438612 -12.438612 -5.0982005 1.354818 -0.16986528 -16.479554 -12.438612 0 755000 -12.438761 -12.438761 -0.53960947 -1.0083977 0.26649873 -0.87692942 -12.438761 0 755100 -12.438772 -12.438772 -0.23589662 -0.85549635 -0.2330205 0.38082699 -12.438772 0 755200 -12.438776 -12.438776 -0.20397388 -0.094858972 -0.4656149 -0.05144778 -12.438776 0 755300 -12.438776 -12.438776 -0.13826991 -0.1862166 0.025504851 -0.25409797 -12.438776 0 755400 -12.438777 -12.438777 -0.023011174 -0.020481099 -0.018697168 -0.029855254 -12.438777 0 755500 -12.438777 -12.438777 0.035163385 0.043089302 0.046618595 0.01578226 -12.438777 0 755600 -12.438777 -12.438777 -0.00042917057 -0.00087639723 -0.00077913914 0.00036802467 -12.438777 0 Loop time of 1.28276 on 1 procs for 627 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 = -12.4386123307 -12.4387771605 -12.4387771605 Force two-norm initial, final = 0.0553145 4.18693e-06 Force max component initial, final = 0.0542123 2.88228e-06 Final line search alpha, max atom move = 1 2.88228e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 94.58 Neigh | 0.0041418 | 0.0041418 | 0.0041418 | 0.0 | 0.32 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 1.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.04874 | | | 3.80 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 755600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755600 -12.442525 -12.442525 -6.5218796 1.5640316 -0.19403247 -20.935638 -12.442525 0 755700 -12.442788 -12.442788 -0.46805156 -0.62108004 -0.23930795 -0.54376669 -12.442788 0 755800 -12.442796 -12.442796 -0.20722904 -0.78359857 0.19874031 -0.036828874 -12.442796 0 755900 -12.442796 -12.442796 -0.0073174256 -0.033360026 -0.018972566 0.030380315 -12.442796 0 756000 -12.442796 -12.442796 0.0059960941 0.0016559775 0.0095275608 0.0068047439 -12.442796 0 756100 -12.442796 -12.442796 3.4645492e-05 2.4042646e-05 4.9242997e-05 3.0650834e-05 -12.442796 0 756200 -12.442796 -12.442796 1.6556957e-06 -3.9659322e-08 3.183688e-06 1.8230584e-06 -12.442796 0 756300 -12.442796 -12.442796 6.1250841e-07 -7.260164e-08 1.1639944e-06 7.4613253e-07 -12.442796 0 756306 -12.442796 -12.442796 -1.1727836e-10 -2.6166736e-09 -3.9214329e-09 6.1862715e-09 -12.442796 0 Loop time of 1.51279 on 1 procs for 706 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4425245065 -12.4427962864 -12.4427962864 Force two-norm initial, final = 0.0702278 2.69381e-10 Force max component initial, final = 0.0688542 6.54139e-11 Final line search alpha, max atom move = 0.5 3.2707e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 93.92 Neigh | 0.02302 | 0.02302 | 0.02302 | 0.0 | 1.52 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 1.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.05099 | | | 3.37 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 756306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756306 -12.447429 -12.447429 -7.289966 2.5406167 -0.092894835 -24.31762 -12.447429 0 756400 -12.447814 -12.447814 0.031058395 -0.13952656 0.38361047 -0.15090872 -12.447814 0 756500 -12.447817 -12.447817 0.028856531 -0.022530082 0.13088663 -0.021786955 -12.447817 0 756600 -12.447818 -12.447818 -0.023237366 0.13598707 -0.04897047 -0.1567287 -12.447818 0 756700 -12.447819 -12.447819 0.037902993 0.049688759 0.065862144 -0.0018419249 -12.447819 0 756800 -12.447819 -12.447819 -0.00030344465 0.00015335796 0.00033977204 -0.0014034639 -12.447819 0 756900 -12.447819 -12.447819 -1.3492005e-05 -6.2738835e-06 -1.4648464e-05 -1.9553668e-05 -12.447819 0 757000 -12.447819 -12.447819 -9.9916113e-07 -3.6023868e-06 4.4572893e-07 1.5917451e-07 -12.447819 0 757022 -12.447819 -12.447819 9.18655e-10 6.8455751e-10 -2.0917705e-09 4.163178e-09 -12.447819 0 Loop time of 1.77304 on 1 procs for 716 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4474292222 -12.447818863 -12.447818863 Force two-norm initial, final = 0.0818584 3.00216e-10 Force max component initial, final = 0.0799516 7.18532e-11 Final line search alpha, max atom move = 0.5 3.59266e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 93.60 Neigh | 0.014947 | 0.014947 | 0.014947 | 0.0 | 0.84 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 1.02 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.07959 | | | 4.49 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 757022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757022 -12.453361 -12.453361 -9.3947891 1.5567281 -0.1781027 -29.562993 -12.453361 0 757100 -12.45392 -12.45392 0.29299085 0.27202959 0.22011305 0.38682992 -12.45392 0 757200 -12.453927 -12.453927 0.015833978 -0.0024585407 0.02042462 0.029535856 -12.453927 0 757300 -12.453927 -12.453927 0.00042237403 -0.010890414 -0.00324312 0.015400656 -12.453927 0 757400 -12.453927 -12.453927 0.00061146925 0.0037118366 -0.014093384 0.012215955 -12.453927 0 757500 -12.453927 -12.453927 1.7006885e-05 -0.00055870879 0.00019763185 0.00041209759 -12.453927 0 757523 -12.453927 -12.453927 -0.00021865421 -0.00051887326 0.00062253347 -0.00075962285 -12.453927 0 Loop time of 1.53903 on 1 procs for 501 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 = -12.453360505 -12.4539274643 -12.4539274643 Force two-norm initial, final = 0.0990162 3.89651e-06 Force max component initial, final = 0.0971622 2.4966e-06 Final line search alpha, max atom move = 1 2.4966e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 89.30 Neigh | 0.014265 | 0.014265 | 0.014265 | 0.0 | 0.93 Comm | 0.029854 | 0.029854 | 0.029854 | 0.0 | 1.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.04 Other | | 0.1199 | | | 7.79 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 757523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757523 -12.460402 -12.460402 -10.139792 2.2347081 -0.037790411 -32.616295 -12.460402 0 757600 -12.461106 -12.461106 0.32819139 0.50271468 0.36544772 0.11641177 -12.461106 0 757700 -12.461122 -12.461122 0.30326759 0.4235733 0.49733173 -0.011102253 -12.461122 0 757800 -12.461124 -12.461124 0.27227872 0.037076582 0.59886207 0.18089751 -12.461124 0 757900 -12.461128 -12.461128 -0.19560938 0.22407884 -0.24901142 -0.56189556 -12.461128 0 758000 -12.461129 -12.461129 -0.013417655 -0.031221046 0.014294363 -0.023326282 -12.461129 0 758100 -12.461129 -12.461129 -0.0052223584 0.010067753 -0.019739597 -0.0059952309 -12.461129 0 758200 -12.461129 -12.461129 -0.00045596309 0.00065957469 -0.0012419161 -0.00078554783 -12.461129 0 758300 -12.461129 -12.461129 0.00018498704 -0.00017108215 1.6346136e-05 0.00070969711 -12.461129 0 758375 -12.461129 -12.461129 -0.00032265052 -0.00011398739 -0.0001835956 -0.00067036857 -12.461129 0 Loop time of 1.73083 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4604019763 -12.4611290963 -12.4611290963 Force two-norm initial, final = 0.109422 2.32061e-06 Force max component initial, final = 0.107149 2.2023e-06 Final line search alpha, max atom move = 1 2.2023e-06 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 93.68 Neigh | 0.019107 | 0.019107 | 0.019107 | 0.0 | 1.10 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 1.27 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.06725 | | | 3.89 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 758375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758375 -12.468528 -12.468528 -12.479029 0.40143992 0.18981548 -38.028343 -12.468528 0 758400 -12.469395 -12.469395 0.85987169 0.50162464 2.5352055 -0.45721502 -12.469395 0 758500 -12.469487 -12.469487 0.12657795 0.44122471 -0.042906148 -0.018584715 -12.469487 0 758600 -12.469488 -12.469488 0.025504111 0.029743577 0.00058881205 0.046179945 -12.469488 0 758700 -12.469488 -12.469488 0.0004990977 0.018729248 0.0079266999 -0.025158655 -12.469488 0 758800 -12.469488 -12.469488 -0.0013510259 -0.0017940454 -0.00062150918 -0.0016375231 -12.469488 0 758900 -12.469488 -12.469488 -3.8579527e-05 -5.2025429e-05 -3.2490122e-05 -3.1223031e-05 -12.469488 0 759000 -12.469488 -12.469488 -7.234935e-07 -5.5309921e-07 -1.4342397e-06 -1.831416e-07 -12.469488 0 759081 -12.469488 -12.469488 -3.8913483e-10 7.1279759e-09 -9.7012335e-09 1.4058531e-09 -12.469488 0 Loop time of 1.43555 on 1 procs for 706 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4685282259 -12.4694877661 -12.4694877661 Force two-norm initial, final = 0.127101 1.73426e-09 Force max component initial, final = 0.124867 3.56121e-10 Final line search alpha, max atom move = 0.5 1.78061e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 94.04 Neigh | 0.015133 | 0.015133 | 0.015133 | 0.0 | 1.05 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 1.21 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.05225 | | | 3.64 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 37 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 : 759081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759081 -12.477818 -12.477818 -14.373525 -2.0755934 0.21875585 -41.263737 -12.477818 0 759100 -12.478783 -12.478783 1.3283158 3.4904962 -2.763577 3.2580281 -12.478783 0 759200 -12.478962 -12.478962 -0.68117158 0.0022458311 -0.11279311 -1.9329675 -12.478962 0 759300 -12.478974 -12.478974 -0.0089088945 0.022864901 -0.0046417511 -0.044949834 -12.478974 0 759400 -12.478974 -12.478974 -0.028944306 -0.061684358 0.028293354 -0.053441915 -12.478974 0 759500 -12.478974 -12.478974 0.00042620253 -0.00012455232 -0.0013727943 0.0027759542 -12.478974 0 759600 -12.478974 -12.478974 0.00093465345 0.0012062423 0.00065941275 0.00093830532 -12.478974 0 759700 -12.478974 -12.478974 2.5926769e-05 2.9052434e-05 0.00010528253 -5.655466e-05 -12.478974 0 759791 -12.478974 -12.478974 1.373457e-08 -4.1640158e-07 4.1827462e-07 3.9330669e-08 -12.478974 0 Loop time of 1.47196 on 1 procs for 710 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4778181902 -12.478974047 -12.478974047 Force two-norm initial, final = 0.138072 1.83212e-08 Force max component initial, final = 0.135413 4.6123e-09 Final line search alpha, max atom move = 0.5 2.30615e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 93.14 Neigh | 0.015134 | 0.015134 | 0.015134 | 0.0 | 1.03 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 1.18 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.05 Other | | 0.06776 | | | 4.60 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 759791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759791 -12.487966 -12.487966 -13.824768 -0.86292339 1.0430044 -41.654386 -12.487966 0 759800 -12.488936 -12.488936 6.955948 -6.6466098 10.891977 16.622477 -12.488936 0 759900 -12.489195 -12.489195 -0.56576098 -0.54885296 -0.70577416 -0.44265583 -12.489195 0 760000 -12.489196 -12.489196 -0.039306646 -0.030070396 -0.045871188 -0.041978353 -12.489196 0 760100 -12.489197 -12.489197 -0.10818352 -0.066357445 -0.17347499 -0.084718128 -12.489197 0 760200 -12.489197 -12.489197 -0.05816686 0.039920453 -0.1289254 -0.085495638 -12.489197 0 760300 -12.489197 -12.489197 -8.5234006e-05 -0.0092642317 0.0027236688 0.0062848609 -12.489197 0 760400 -12.489197 -12.489197 0.0049214112 0.0028463459 0.0068259389 0.0050919487 -12.489197 0 760495 -12.489197 -12.489197 5.3147028e-06 -7.2829265e-06 1.4725163e-05 8.5018723e-06 -12.489197 0 Loop time of 1.6199 on 1 procs for 704 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4879662662 -12.4891968518 -12.4891968518 Force two-norm initial, final = 0.139366 1.58352e-07 Force max component initial, final = 0.136606 4.82641e-08 Final line search alpha, max atom move = 0.5 2.41321e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5072 | 1.5072 | 1.5072 | 0.0 | 93.04 Neigh | 0.01978 | 0.01978 | 0.01978 | 0.0 | 1.22 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 1.11 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.07418 | | | 4.58 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 760495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760495 -12.498323 -12.498323 -13.831705 -2.5526658 1.9254614 -40.86791 -12.498323 0 760500 -12.499096 -12.499096 8.5796577 19.705779 19.077872 -13.044677 -12.499096 0 760600 -12.499518 -12.499518 -0.14723628 -0.13534763 -0.31170863 0.0053474179 -12.499518 0 760700 -12.499524 -12.499524 -0.094598808 -0.38137974 -0.1292901 0.22687342 -12.499524 0 760800 -12.499524 -12.499524 0.10229473 0.038530906 0.099825634 0.16852766 -12.499524 0 760900 -12.499525 -12.499525 0.0035921274 -0.0089095269 -0.01175468 0.03144059 -12.499525 0 761000 -12.499525 -12.499525 0.0024282884 0.0064067058 0.0073654589 -0.0064872995 -12.499525 0 761100 -12.499525 -12.499525 -0.0061656959 -0.0091890683 -0.0098308932 0.00052287399 -12.499525 0 761200 -12.499525 -12.499525 -0.0013069896 -0.00045318917 -0.0021956651 -0.0012721146 -12.499525 0 761300 -12.499525 -12.499525 -0.0024186448 -0.0050333856 -0.0028478337 0.0006252848 -12.499525 0 761400 -12.499525 -12.499525 0.00063284417 0.0011812668 9.2165189e-05 0.00062510056 -12.499525 0 761500 -12.499525 -12.499525 5.3959226e-07 2.1696159e-06 -7.2954181e-07 1.7870271e-07 -12.499525 0 761552 -12.499525 -12.499525 -5.6757225e-09 -7.8320714e-09 -5.0932073e-09 -4.1018889e-09 -12.499525 0 Loop time of 2.19518 on 1 procs for 1057 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4983232665 -12.4995245746 -12.4995245746 Force two-norm initial, final = 0.137077 1.67853e-09 Force max component initial, final = 0.133945 3.90693e-10 Final line search alpha, max atom move = 0.5 1.95346e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0426 | 2.0426 | 2.0426 | 0.0 | 93.05 Neigh | 0.026852 | 0.026852 | 0.026852 | 0.0 | 1.22 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 1.21 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.05 Other | | 0.09782 | | | 4.46 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 67 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 : 761552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761552 -12.508015 -12.508015 -13.359098 -5.5538026 2.4809741 -37.004466 -12.508015 0 761600 -12.508941 -12.508941 0.24983815 0.93682668 1.429415 -1.6167273 -12.508941 0 761700 -12.508996 -12.508996 -1.1723719 0.56380662 -3.0033781 -1.0775441 -12.508996 0 761800 -12.509007 -12.509007 -0.13196307 -0.52959541 -0.18455867 0.31826488 -12.509007 0 761900 -12.509007 -12.509007 0.040901721 0.16317937 -0.069028684 0.028554479 -12.509007 0 762000 -12.509008 -12.509008 -0.0030092523 -0.016823426 -0.10288498 0.11068065 -12.509008 0 762100 -12.509008 -12.509008 -0.022035852 -0.014321884 -0.034435886 -0.017349787 -12.509008 0 762200 -12.509008 -12.509008 0.004221907 0.015205273 0.0032009677 -0.0057405199 -12.509008 0 762300 -12.509008 -12.509008 -0.0016814574 -0.0042290666 -0.0012247871 0.00040948131 -12.509008 0 762400 -12.509008 -12.509008 8.2576332e-05 0.00014104215 7.2112737e-05 3.457411e-05 -12.509008 0 762452 -12.509008 -12.509008 -0.00012531484 -6.3796823e-05 -0.00022662517 -8.5522524e-05 -12.509008 0 Loop time of 1.77522 on 1 procs for 900 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 = -12.5080147819 -12.5090078386 -12.5090078386 Force two-norm initial, final = 0.125365 8.54245e-07 Force max component initial, final = 0.121213 7.41934e-07 Final line search alpha, max atom move = 1 7.41934e-07 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 93.00 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 1.38 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 1.91 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.06471 | | | 3.65 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 762452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762452 -12.515809 -12.515809 -11.363005 -7.2831947 4.9341675 -31.739989 -12.515809 0 762500 -12.516403 -12.516403 -0.34539996 -0.4308486 -0.40193107 -0.20342021 -12.516403 0 762600 -12.516447 -12.516447 0.009432736 -0.29180229 0.03607013 0.28403037 -12.516447 0 762700 -12.516448 -12.516448 0.0011221495 0.0099084696 -0.0068146712 0.00027265014 -12.516448 0 762800 -12.516448 -12.516448 0.0029404474 0.012167899 0.010189644 -0.013536201 -12.516448 0 762900 -12.516448 -12.516448 -0.0088458052 -0.0044648018 -0.002522985 -0.019549629 -12.516448 0 763000 -12.516448 -12.516448 -0.0011953443 -0.0015983859 -0.0017488628 -0.0002387843 -12.516448 0 763100 -12.516448 -12.516448 0.00069639737 -0.0002467259 -0.00057720239 0.0029131204 -12.516448 0 763156 -12.516448 -12.516448 1.5659552e-05 2.3133881e-06 6.0978754e-07 4.4055482e-05 -12.516448 0 Loop time of 1.6044 on 1 procs for 704 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.515809096 -12.5164481029 -12.5164481029 Force two-norm initial, final = 0.109663 3.48298e-07 Force max component initial, final = 0.103915 1.44253e-07 Final line search alpha, max atom move = 0.5 7.21263e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4852 | 1.4852 | 1.4852 | 0.0 | 92.57 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 1.19 Comm | 0.0185 | 0.0185 | 0.0185 | 0.0 | 1.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.08078 | | | 5.04 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 763156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763156 -12.520517 -12.520517 -6.1734724 -8.9203883 7.1064424 -16.706471 -12.520517 0 763200 -12.520708 -12.520708 -0.019947135 0.012000519 -0.31197709 0.24013517 -12.520708 0 763300 -12.520714 -12.520714 0.0002358319 0.11067248 -0.16083971 0.050874723 -12.520714 0 763400 -12.520715 -12.520715 -0.17026674 -0.25707398 -0.1427439 -0.11098235 -12.520715 0 763500 -12.520716 -12.520716 0.13474004 0.13477339 0.13330055 0.1361462 -12.520716 0 763600 -12.520717 -12.520717 -0.0029226007 -0.013971024 0.0096146918 -0.0044114696 -12.520717 0 763700 -12.520717 -12.520717 -0.005490563 0.0056429127 -0.0017176616 -0.02039694 -12.520717 0 763800 -12.520717 -12.520717 -0.0006458192 0.003840177 -0.0047524674 -0.0010251671 -12.520717 0 763900 -12.520717 -12.520717 -0.00034578745 -0.00056401362 -0.00058090622 0.00010755749 -12.520717 0 763995 -12.520717 -12.520717 0.00033189409 0.00073736616 0.00061790187 -0.00035958577 -12.520717 0 Loop time of 1.70284 on 1 procs for 839 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 = -12.520517239 -12.5207165502 -12.5207165502 Force two-norm initial, final = 0.0672109 3.3752e-06 Force max component initial, final = 0.0546739 2.41295e-06 Final line search alpha, max atom move = 1 2.41295e-06 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5982 | 1.5982 | 1.5982 | 0.0 | 93.85 Neigh | 0.0051296 | 0.0051296 | 0.0051296 | 0.0 | 0.30 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 1.16 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.07889 | | | 4.63 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 763995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763995 -12.521456 -12.521456 -1.1718106 -9.6666112 9.0251783 -2.8739988 -12.521456 0 764000 -12.521464 -12.521464 -0.42380204 -2.9505904 -1.3311956 3.0103799 -12.521464 0 764100 -12.521469 -12.521469 -0.0039621497 -0.012086585 0.0021612159 -0.0019610797 -12.521469 0 764200 -12.521469 -12.521469 -0.0078538334 0.0031147838 -0.0067747186 -0.019901565 -12.521469 0 764300 -12.521469 -12.521469 4.293847e-06 -7.499628e-05 4.8129988e-05 3.9747833e-05 -12.521469 0 764350 -12.521469 -12.521469 -1.2460695e-08 -2.124213e-08 -1.9733942e-08 3.593988e-09 -12.521469 0 Loop time of 0.775869 on 1 procs for 355 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5214560564 -12.5214685098 -12.5214685098 Force two-norm initial, final = 0.0443264 2.37109e-08 Force max component initial, final = 0.0316285 4.95469e-09 Final line search alpha, max atom move = 0.5 2.47734e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73949 | 0.73949 | 0.73949 | 0.0 | 95.31 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Comm | 0.0083086 | 0.0083086 | 0.0083086 | 0.0 | 1.07 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.04 Other | | 0.02696 | | | 3.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 764350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764350 -12.519213 -12.519213 3.3235216 -9.4561204 10.141665 9.2850205 -12.519213 0 764400 -12.519274 -12.519274 0.37002924 1.028737 -0.12206034 0.20341105 -12.519274 0 764500 -12.519276 -12.519276 0.023930411 0.022765232 -0.0010464229 0.050072425 -12.519276 0 764600 -12.519276 -12.519276 0.0098379411 0.011922918 0.020904968 -0.0033140634 -12.519276 0 764700 -12.519276 -12.519276 0.00087166628 0.0019801074 0.0015473887 -0.00091249733 -12.519276 0 764800 -12.519276 -12.519276 -3.1320411e-05 1.2955487e-05 -2.5446501e-05 -8.147022e-05 -12.519276 0 764900 -12.519276 -12.519276 -2.5788658e-05 2.9714424e-06 -1.1927908e-05 -6.8409508e-05 -12.519276 0 765000 -12.519276 -12.519276 -7.7871013e-06 -7.395016e-06 5.391366e-07 -1.6505424e-05 -12.519276 0 765056 -12.519276 -12.519276 -2.1715193e-09 -7.5732843e-09 4.8166237e-09 -3.7578971e-09 -12.519276 0 Loop time of 1.47378 on 1 procs for 706 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.519212814 -12.5192758262 -12.5192758262 Force two-norm initial, final = 0.0549867 5.07417e-09 Force max component initial, final = 0.0331816 1.38523e-09 Final line search alpha, max atom move = 0.5 6.92615e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3821 | 1.3821 | 1.3821 | 0.0 | 93.78 Neigh | 0.0037143 | 0.0037143 | 0.0037143 | 0.0 | 0.25 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 1.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.07032 | | | 4.77 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 765056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765056 -12.515083 -12.515083 6.6439413 -7.6974247 10.212711 17.416537 -12.515083 0 765100 -12.515268 -12.515268 -1.118123 -2.9130113 -1.4393465 0.99798876 -12.515268 0 765200 -12.515277 -12.515277 -0.017977799 -0.037226454 -0.074509608 0.057802666 -12.515277 0 765300 -12.515277 -12.515277 0.040585907 0.062780522 0.023018728 0.03595847 -12.515277 0 765400 -12.515277 -12.515277 -0.0072271326 0.0036860878 -0.012859158 -0.012508327 -12.515277 0 765500 -12.515277 -12.515277 0.014315359 0.015398231 0.019196353 0.0083514929 -12.515277 0 765600 -12.515277 -12.515277 -3.4391128e-05 -3.1389497e-05 -4.9412104e-05 -2.2371783e-05 -12.515277 0 765633 -12.515277 -12.515277 -1.7410179e-06 -1.0582882e-06 -2.2814875e-06 -1.8832782e-06 -12.515277 0 Loop time of 1.30018 on 1 procs for 577 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 = -12.5150829543 -12.5152770846 -12.5152770846 Force two-norm initial, final = 0.0717429 1.08312e-08 Force max component initial, final = 0.0569896 7.46572e-09 Final line search alpha, max atom move = 1 7.46572e-09 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2181 | 1.2181 | 1.2181 | 0.0 | 93.69 Neigh | 0.0070491 | 0.0070491 | 0.0070491 | 0.0 | 0.54 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 1.07 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.04 Other | | 0.06045 | | | 4.65 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 765633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765633 -12.51026 -12.51026 7.2695839 -7.512257 8.6680284 20.65298 -12.51026 0 765700 -12.510508 -12.510508 0.65121801 0.5435301 0.32901585 1.0811081 -12.510508 0 765800 -12.510523 -12.510523 0.15472863 0.12285788 0.18480974 0.15651828 -12.510523 0 765900 -12.510523 -12.510523 0.11674572 0.11735546 0.1553467 0.077535007 -12.510523 0 766000 -12.510523 -12.510523 0.025477166 0.016653259 0.027197195 0.032581043 -12.510523 0 766100 -12.510523 -12.510523 0.028000689 0.0042173255 0.028889261 0.050895481 -12.510523 0 766200 -12.510523 -12.510523 0.0013271668 -0.00033434038 0.00089810803 0.0034177328 -12.510523 0 766244 -12.510523 -12.510523 -0.00015356795 -0.00021530045 -0.00043103686 0.00018563347 -12.510523 0 Loop time of 1.41747 on 1 procs for 611 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 = -12.5102597019 -12.5105226923 -12.5105226923 Force two-norm initial, final = 0.0786357 1.72158e-06 Force max component initial, final = 0.0675937 1.41089e-06 Final line search alpha, max atom move = 1 1.41089e-06 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3484 | 1.3484 | 1.3484 | 0.0 | 95.13 Neigh | 0.0068426 | 0.0068426 | 0.0068426 | 0.0 | 0.48 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 1.05 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.04 Other | | 0.04661 | | | 3.29 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 766244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766244 -12.505566 -12.505566 7.5745721 -5.9428481 8.0254859 20.641078 -12.505566 0 766300 -12.505837 -12.505837 0.28348051 0.54764144 -0.34850735 0.65130743 -12.505837 0 766400 -12.505841 -12.505841 -0.10053182 -0.49922 0.50330497 -0.30568043 -12.505841 0 766500 -12.505843 -12.505843 0.031736839 -0.15013091 0.11837046 0.12697097 -12.505843 0 766600 -12.505845 -12.505845 0.39052782 0.40017282 1.1078823 -0.33647164 -12.505845 0 766700 -12.505847 -12.505847 -0.0049964479 -0.0080462104 -0.0090064902 0.0020633569 -12.505847 0 766800 -12.505847 -12.505847 0.011713595 0.0087879587 0.0059138938 0.020438933 -12.505847 0 766900 -12.505847 -12.505847 -0.0002055403 0.00021559177 7.2885493e-06 -0.00083950121 -12.505847 0 766950 -12.505847 -12.505847 -4.9462345e-09 -1.8354179e-07 1.6149238e-07 7.2107103e-09 -12.505847 0 Loop time of 2.45087 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5055661883 -12.5058469921 -12.5058469921 Force two-norm initial, final = 0.0763953 5.9422e-08 Force max component initial, final = 0.0675704 1.39833e-08 Final line search alpha, max atom move = 0.5 6.99163e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3356 | 2.3356 | 2.3356 | 0.0 | 95.30 Neigh | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.85 Comm | 0.033971 | 0.033971 | 0.033971 | 0.0 | 1.39 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.03 Other | | 0.05956 | | | 2.43 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 766950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766950 -12.501542 -12.501542 6.6187072 -4.5542568 6.3972577 18.013121 -12.501542 0 767000 -12.50173 -12.50173 -0.1004523 0.077199281 -0.33459408 -0.043962116 -12.50173 0 767100 -12.501738 -12.501738 -0.050897901 -0.022478502 -0.053310425 -0.076904774 -12.501738 0 767200 -12.501738 -12.501738 -0.0008030187 -0.003966322 -0.0046891145 0.0062463803 -12.501738 0 767300 -12.501738 -12.501738 0.00012498553 0.00014819102 0.00029598817 -6.922262e-05 -12.501738 0 767305 -12.501738 -12.501738 -9.7837992e-07 -1.7492745e-06 -6.0609723e-07 -5.7976803e-07 -12.501738 0 Loop time of 0.907092 on 1 procs for 355 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5015416535 -12.5017376355 -12.5017376355 Force two-norm initial, final = 0.0655102 2.57527e-07 Force max component initial, final = 0.0589839 5.84067e-08 Final line search alpha, max atom move = 0.5 2.92033e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8527 | 0.8527 | 0.8527 | 0.0 | 94.00 Neigh | 0.011295 | 0.011295 | 0.011295 | 0.0 | 1.25 Comm | 0.010312 | 0.010312 | 0.010312 | 0.0 | 1.14 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.05 Other | | 0.03229 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 767305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767305 -12.498374 -12.498374 4.8522256 -3.8495772 4.3944497 14.011804 -12.498374 0 767400 -12.498492 -12.498492 -0.18355149 -0.19826544 -0.25462888 -0.097760157 -12.498492 0 767500 -12.498492 -12.498492 0.019323406 -0.0021550317 -0.027197752 0.087323001 -12.498492 0 767600 -12.498492 -12.498492 0.014371773 0.017731431 0.02389669 0.0014871987 -12.498492 0 767700 -12.498492 -12.498492 -0.021231506 -0.0084791568 -0.036411283 -0.018804079 -12.498492 0 767800 -12.498492 -12.498492 0.015401848 0.018943465 0.017683311 0.0095787688 -12.498492 0 767900 -12.498492 -12.498492 -0.011163912 -0.018030178 -0.0052991405 -0.010162416 -12.498492 0 768000 -12.498492 -12.498492 0.0058709293 0.00052047467 0.0089592147 0.0081330985 -12.498492 0 768100 -12.498492 -12.498492 0.0016623654 0.0022101378 0.0011534561 0.0016235023 -12.498492 0 768200 -12.498492 -12.498492 1.5530378e-05 -1.1659194e-05 -0.00042938596 0.00048763628 -12.498492 0 768300 -12.498492 -12.498492 -2.7106188e-05 -2.7788034e-05 -2.7008781e-05 -2.6521749e-05 -12.498492 0 768362 -12.498492 -12.498492 -2.5963418e-09 9.0851378e-08 -5.5705089e-08 -4.2935315e-08 -12.498492 0 Loop time of 2.65089 on 1 procs for 1057 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4983736763 -12.4984924028 -12.4984924028 Force two-norm initial, final = 0.0506191 1.75031e-08 Force max component initial, final = 0.0458917 3.34686e-09 Final line search alpha, max atom move = 0.5 1.67343e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4976 | 2.4976 | 2.4976 | 0.0 | 94.22 Neigh | 0.0050721 | 0.0050721 | 0.0050721 | 0.0 | 0.19 Comm | 0.0283 | 0.0283 | 0.0283 | 0.0 | 1.07 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.04 Other | | 0.1186 | | | 4.47 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 768362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768362 -12.496203 -12.496203 3.5172908 -2.0975919 3.0966776 9.5527867 -12.496203 0 768400 -12.496255 -12.496255 -0.84042107 -0.79840849 -1.2491565 -0.4736982 -12.496255 0 768500 -12.496258 -12.496258 0.11004795 0.015671163 0.088708196 0.22576448 -12.496258 0 768600 -12.496258 -12.496258 -0.015375123 -0.051757158 -0.076397659 0.082029449 -12.496258 0 768700 -12.496259 -12.496259 0.079320704 0.05071814 0.050365229 0.13687874 -12.496259 0 768800 -12.496259 -12.496259 0.0013394446 -0.0037953709 0.0052959809 0.0025177238 -12.496259 0 768900 -12.496259 -12.496259 0.00085767732 0.0035543739 0.0029497468 -0.0039310887 -12.496259 0 769000 -12.496259 -12.496259 -0.0007325892 -6.3450733e-05 -0.0016308654 -0.00050345147 -12.496259 0 769100 -12.496259 -12.496259 0.00029305009 0.00042158741 -0.0001624123 0.00061997515 -12.496259 0 769132 -12.496259 -12.496259 1.6261677e-05 1.742677e-05 2.2786676e-05 8.5715855e-06 -12.496259 0 Loop time of 2.06667 on 1 procs for 770 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 = -12.4962034916 -12.4962588612 -12.4962588612 Force two-norm initial, final = 0.0342138 1.3037e-07 Force max component initial, final = 0.0312927 7.46517e-08 Final line search alpha, max atom move = 1 7.46517e-08 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9396 | 1.9396 | 1.9396 | 0.0 | 93.85 Neigh | 0.0037479 | 0.0037479 | 0.0037479 | 0.0 | 0.18 Comm | 0.020744 | 0.020744 | 0.020744 | 0.0 | 1.00 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.04 Other | | 0.1016 | | | 4.92 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 769132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769132 -12.495083 -12.495083 2.0833629 -0.47321662 1.9280271 4.7952781 -12.495083 0 769200 -12.495097 -12.495097 0.0020225984 -0.0010968642 0.0030960994 0.00406856 -12.495097 0 769300 -12.495097 -12.495097 -0.0012486838 0.016722313 -0.01604373 -0.0044246342 -12.495097 0 769400 -12.495097 -12.495097 0.0027697446 0.0021456195 0.0028435612 0.003320053 -12.495097 0 769487 -12.495097 -12.495097 -1.4120086e-07 -1.2104658e-06 -3.9513457e-06 4.7382089e-06 -12.495097 0 Loop time of 0.93519 on 1 procs for 355 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4950831194 -12.4950970824 -12.4950970824 Force two-norm initial, final = 0.0172989 2.98532e-07 Force max component initial, final = 0.0157101 6.79379e-08 Final line search alpha, max atom move = 0.5 3.39689e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88966 | 0.88966 | 0.88966 | 0.0 | 95.13 Neigh | 0.002152 | 0.002152 | 0.002152 | 0.0 | 0.23 Comm | 0.009789 | 0.009789 | 0.009789 | 0.0 | 1.05 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.04 Other | | 0.03313 | | | 3.54 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 769487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769487 -12.495061 -12.495061 -0.40017996 -0.37445739 -0.444774 -0.38130849 -12.495061 0 769500 -12.495061 -12.495061 -0.096171855 -0.062885519 -0.077694916 -0.14793513 -12.495061 0 769600 -12.495062 -12.495062 0.035200448 0.0091186517 0.0054576807 0.091025011 -12.495062 0 769700 -12.495062 -12.495062 0.039454947 0.022302177 0.023041523 0.073021141 -12.495062 0 769800 -12.495062 -12.495062 0.024474984 0.0085704133 0.012832721 0.052021818 -12.495062 0 769900 -12.495062 -12.495062 0.00017065886 0.0010426574 0.0031460016 -0.0036766824 -12.495062 0 770000 -12.495062 -12.495062 5.469639e-06 1.3165031e-05 1.1935904e-05 -8.6920182e-06 -12.495062 0 770100 -12.495062 -12.495062 7.1019819e-07 2.8588847e-06 1.0099485e-06 -1.7382386e-06 -12.495062 0 770196 -12.495062 -12.495062 -6.6519499e-11 4.7938876e-09 3.8165881e-09 -8.8100341e-09 -12.495062 0 Loop time of 1.70163 on 1 procs for 709 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4950613886 -12.4950617989 -12.4950617989 Force two-norm initial, final = 0.00229951 4.1878e-11 Force max component initial, final = 0.00145726 2.88646e-11 Final line search alpha, max atom move = 0.5 1.44323e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 94.40 Neigh | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 1.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.04 Other | | 0.07484 | | | 4.40 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 770196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770196 -12.496212 -12.496212 -1.187468 1.8770737 -1.2181372 -4.2213404 -12.496212 0 770200 -12.496219 -12.496219 -2.0376292 -0.27300126 2.264333 -8.1042193 -12.496219 0 770300 -12.496226 -12.496226 0.086920904 0.093852784 0.031346077 0.13556385 -12.496226 0 770400 -12.496226 -12.496226 0.051846073 0.17537503 -0.041676773 0.021839956 -12.496226 0 770500 -12.496226 -12.496226 0.017429216 0.02989672 0.016813911 0.0055770164 -12.496226 0 770600 -12.496226 -12.496226 0.0073175371 0.01040638 0.0054496367 0.0060965947 -12.496226 0 770700 -12.496226 -12.496226 -0.00028059348 -0.00059034687 0.00012710004 -0.00037853362 -12.496226 0 770800 -12.496226 -12.496226 -3.4021702e-05 -0.00015973486 6.9876631e-05 -1.2206876e-05 -12.496226 0 770900 -12.496226 -12.496226 -2.0983788e-06 -6.9676331e-05 -1.6828511e-05 8.0209706e-05 -12.496226 0 771000 -12.496226 -12.496226 -1.3752206e-07 6.8589067e-06 -3.520001e-06 -3.7514719e-06 -12.496226 0 771028 -12.496226 -12.496226 -3.9587806e-06 -5.5725676e-06 -8.3084957e-06 2.0047214e-06 -12.496226 0 Loop time of 2.33626 on 1 procs for 832 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4962120965 -12.4962262568 -12.4962262568 Force two-norm initial, final = 0.0160046 3.40512e-08 Force max component initial, final = 0.0138303 2.722e-08 Final line search alpha, max atom move = 1 2.722e-08 Iterations, force evaluations = 832 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.22 | 2.22 | 2.22 | 0.0 | 95.02 Neigh | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.06 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 1.43 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.04 Other | | 0.08038 | | | 3.44 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 771028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771028 -12.498409 -12.498409 -3.5061513 2.1974963 -3.0556003 -9.6603498 -12.498409 0 771100 -12.498469 -12.498469 -0.008921389 -0.021499026 -0.0081554945 0.0028903528 -12.498469 0 771200 -12.49847 -12.49847 -0.0076218683 -0.0095920824 0.0021220881 -0.015395611 -12.49847 0 771300 -12.49847 -12.49847 0.012858881 0.020021475 -0.0056625496 0.024217718 -12.49847 0 771400 -12.49847 -12.49847 -0.00020502657 -0.00028401776 -0.00049450165 0.00016343971 -12.49847 0 771500 -12.49847 -12.49847 0.00018838587 0.001068037 -0.00060531638 0.00010243704 -12.49847 0 771570 -12.49847 -12.49847 -3.4583647e-05 -2.1770534e-06 -7.579509e-05 -2.5778797e-05 -12.49847 0 Loop time of 1.03118 on 1 procs for 542 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 = -12.4984093921 -12.4984704144 -12.4984704144 Force two-norm initial, final = 0.0345886 2.73774e-07 Force max component initial, final = 0.0316487 2.48288e-07 Final line search alpha, max atom move = 1 2.48288e-07 Iterations, force evaluations = 542 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97425 | 0.97425 | 0.97425 | 0.0 | 94.48 Neigh | 0.0039067 | 0.0039067 | 0.0039067 | 0.0 | 0.38 Comm | 0.013092 | 0.013092 | 0.013092 | 0.0 | 1.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.05 Other | | 0.03936 | | | 3.82 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 771570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771570 -12.501586 -12.501586 -4.6284332 3.8089633 -4.1623738 -13.531889 -12.501586 0 771600 -12.501701 -12.501701 -0.30418271 -0.39925414 -0.092346797 -0.4209472 -12.501701 0 771700 -12.501709 -12.501709 -0.028685724 0.076376462 0.050651631 -0.21308526 -12.501709 0 771800 -12.501709 -12.501709 0.0037946148 -0.0041811416 0.0016796997 0.013885286 -12.501709 0 771900 -12.501709 -12.501709 0.0012837188 0.0057473157 0.0015882842 -0.0034844434 -12.501709 0 772000 -12.501709 -12.501709 -0.00063940527 -0.001884425 1.7335108e-05 -5.1125959e-05 -12.501709 0 772100 -12.501709 -12.501709 -0.00030446464 -0.0015948843 -0.00091164468 0.0015931351 -12.501709 0 772169 -12.501709 -12.501709 -0.00011627644 -0.0004487345 0.00023577933 -0.00013587416 -12.501709 0 Loop time of 1.49284 on 1 procs for 599 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 = -12.5015864354 -12.5017087795 -12.5017087795 Force two-norm initial, final = 0.0488967 1.8484e-06 Force max component initial, final = 0.0443267 1.46958e-06 Final line search alpha, max atom move = 1 1.46958e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 95.47 Neigh | 0.0052118 | 0.0052118 | 0.0052118 | 0.0 | 0.35 Comm | 0.015427 | 0.015427 | 0.015427 | 0.0 | 1.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.04 Other | | 0.04636 | | | 3.11 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 772169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772169 -12.505613 -12.505613 -5.4658404 5.1582937 -5.630189 -15.925626 -12.505613 0 772200 -12.505783 -12.505783 2.5533729 1.9779211 4.2372215 1.4449761 -12.505783 0 772300 -12.505796 -12.505796 -0.012607319 0.0093678585 -0.030150716 -0.017039099 -12.505796 0 772400 -12.505796 -12.505796 0.021506351 0.11771016 0.017517666 -0.070708777 -12.505796 0 772500 -12.505796 -12.505796 0.0036855714 0.0053428425 0.0094174131 -0.0037035413 -12.505796 0 772600 -12.505796 -12.505796 0.00095430594 0.0022436647 -2.5058012e-06 0.00062175893 -12.505796 0 772613 -12.505796 -12.505796 -6.9473128e-05 7.3516219e-05 -0.00022772432 -5.4211288e-05 -12.505796 0 Loop time of 0.975521 on 1 procs for 444 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 = -12.5056131253 -12.5057959565 -12.5057959565 Force two-norm initial, final = 0.058943 9.32792e-07 Force max component initial, final = 0.0521589 7.45723e-07 Final line search alpha, max atom move = 1 7.45723e-07 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92096 | 0.92096 | 0.92096 | 0.0 | 94.41 Neigh | 0.0067387 | 0.0067387 | 0.0067387 | 0.0 | 0.69 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 1.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.05 Other | | 0.03537 | | | 3.63 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 772613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772613 -12.510176 -12.510176 -7.4933079 4.3371403 -7.2256985 -19.591365 -12.510176 0 772700 -12.510428 -12.510428 -0.30117053 0.12861144 -0.47356837 -0.55855466 -12.510428 0 772800 -12.510438 -12.510438 -0.10093462 -0.088862777 -0.13510257 -0.078838505 -12.510438 0 772900 -12.510439 -12.510439 -0.02456264 -0.10171127 -0.016599417 0.044622763 -12.510439 0 773000 -12.510439 -12.510439 0.065355235 0.14956881 -0.0045173387 0.051014238 -12.510439 0 773100 -12.510439 -12.510439 -0.00019230526 -0.00011253609 0.00039624088 -0.00086062056 -12.510439 0 773152 -12.510439 -12.510439 8.0889116e-05 0.00010664735 5.0361395e-05 8.5658604e-05 -12.510439 0 Loop time of 1.11256 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 = -12.5101756676 -12.5104386821 -12.5104386821 Force two-norm initial, final = 0.0710272 5.55353e-07 Force max component initial, final = 0.0641519 3.49077e-07 Final line search alpha, max atom move = 1 3.49077e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 93.60 Neigh | 0.013377 | 0.013377 | 0.013377 | 0.0 | 1.20 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 1.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.04287 | | | 3.85 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 773152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773152 -12.514879 -12.514879 -6.4323035 6.900782 -7.7680942 -18.429598 -12.514879 0 773200 -12.515103 -12.515103 0.5768538 -0.30057013 -0.11137115 2.1425027 -12.515103 0 773300 -12.515116 -12.515116 0.010378116 0.01255575 0.055716059 -0.03713746 -12.515116 0 773400 -12.515117 -12.515117 0.0020336861 0.089575093 -0.0076323615 -0.075841673 -12.515117 0 773500 -12.515117 -12.515117 0.020312558 0.018555772 0.064638908 -0.022257006 -12.515117 0 773600 -12.515117 -12.515117 0.017043988 0.046580694 0.011173392 -0.0066221225 -12.515117 0 773700 -12.515117 -12.515117 -0.0022615959 -0.0021421868 -0.002091868 -0.002550733 -12.515117 0 773771 -12.515117 -12.515117 -0.0013884572 -0.00095575205 -0.0026091804 -0.00060043923 -12.515117 0 Loop time of 1.36214 on 1 procs for 619 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 = -12.5148786927 -12.5151174411 -12.5151174411 Force two-norm initial, final = 0.0704124 9.78454e-06 Force max component initial, final = 0.0603303 8.5403e-06 Final line search alpha, max atom move = 1 8.5403e-06 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2852 | 1.2852 | 1.2852 | 0.0 | 94.35 Neigh | 0.009135 | 0.009135 | 0.009135 | 0.0 | 0.67 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.19 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.05 Other | | 0.05085 | | | 3.73 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 773771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773771 -12.518733 -12.518733 -5.7997125 7.0657085 -9.3016288 -15.163217 -12.518733 0 773800 -12.518887 -12.518887 -0.19079997 -1.1299621 0.031061142 0.52650108 -12.518887 0 773900 -12.518898 -12.518898 0.052561242 -0.037458523 0.039982409 0.15515984 -12.518898 0 774000 -12.518898 -12.518898 0.054172234 0.054680316 0.10253693 0.0052994592 -12.518898 0 774100 -12.518898 -12.518898 -0.029322989 -0.030088133 -0.012271823 -0.045609012 -12.518898 0 774200 -12.518898 -12.518898 -0.0028943427 -0.0035195806 -0.0048879164 -0.00027553101 -12.518898 0 774300 -12.518898 -12.518898 -0.0040208538 -0.0070395337 -0.0069798279 0.0019568003 -12.518898 0 774400 -12.518898 -12.518898 -9.5233296e-07 -1.1866731e-05 1.4949683e-05 -5.9399502e-06 -12.518898 0 774477 -12.518898 -12.518898 1.4456643e-09 -3.3001015e-08 1.1356113e-08 2.5981895e-08 -12.518898 0 Loop time of 1.57118 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5187333742 -12.5188982633 -12.5188982633 Force two-norm initial, final = 0.0635233 3.88922e-09 Force max component initial, final = 0.0496263 9.34331e-10 Final line search alpha, max atom move = 0.5 4.67165e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 94.66 Neigh | 0.0058184 | 0.0058184 | 0.0058184 | 0.0 | 0.37 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 1.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.05903 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 774477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774477 -12.520655 -12.520655 -2.5809172 9.071201 -9.5269636 -7.286989 -12.520655 0 774500 -12.520696 -12.520696 0.1895556 -0.94795867 0.20523326 1.3113922 -12.520696 0 774600 -12.520699 -12.520699 -0.011556093 0.094949291 -0.077100703 -0.052516867 -12.520699 0 774700 -12.520699 -12.520699 0.014709996 -0.0035159243 0.063343204 -0.015697291 -12.520699 0 774800 -12.520699 -12.520699 -0.0047030283 -0.0063468469 -0.0065759331 -0.0011863049 -12.520699 0 774900 -12.520699 -12.520699 -1.4749709e-05 -0.00020284188 -0.00051963061 0.00067822336 -12.520699 0 774983 -12.520699 -12.520699 6.2467836e-08 -2.2999129e-07 5.2530613e-07 -1.0791133e-07 -12.520699 0 Loop time of 1.18108 on 1 procs for 506 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5206550611 -12.5206987156 -12.5206987156 Force two-norm initial, final = 0.0494712 9.05291e-09 Force max component initial, final = 0.0311738 2.2493e-09 Final line search alpha, max atom move = 0.5 1.12465e-09 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1145 | 1.1145 | 1.1145 | 0.0 | 94.36 Neigh | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.14 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.09 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.04 Other | | 0.03964 | | | 3.36 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 774983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774983 -12.51941 -12.51941 1.9936888 9.791502 -8.9225312 5.1120956 -12.51941 0 775000 -12.519432 -12.519432 0.14003136 0.21371439 0.18710224 0.019277439 -12.519432 0 775100 -12.519433 -12.519433 -0.044533875 -0.023315679 -0.11974522 0.0094592765 -12.519433 0 775200 -12.519434 -12.519434 0.046216106 0.10197192 0.023819417 0.012856982 -12.519434 0 775300 -12.519434 -12.519434 0.00051360373 -0.010488281 0.051996778 -0.039967686 -12.519434 0 775400 -12.519434 -12.519434 -0.0034864593 -0.0022457526 -0.0048578006 -0.0033558247 -12.519434 0 775500 -12.519434 -12.519434 -0.00028239108 0.00096344731 0.0003389108 -0.0021495314 -12.519434 0 775600 -12.519434 -12.519434 0.0013040467 0.00089633556 0.0019773225 0.0010384822 -12.519434 0 775700 -12.519434 -12.519434 0.00089409003 -6.4443074e-05 0.00070131741 0.0020453958 -12.519434 0 775800 -12.519434 -12.519434 1.3536824e-05 -2.0557102e-06 8.9548612e-05 -4.6882429e-05 -12.519434 0 775819 -12.519434 -12.519434 5.8865029e-05 5.3910265e-05 5.0617879e-05 7.2066943e-05 -12.519434 0 Loop time of 2.25748 on 1 procs for 836 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 = -12.5194102129 -12.519433865 -12.519433865 Force two-norm initial, final = 0.0465958 3.3805e-07 Force max component initial, final = 0.0320367 2.35792e-07 Final line search alpha, max atom move = 1 2.35792e-07 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.12 | 2.12 | 2.12 | 0.0 | 93.91 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.12 Comm | 0.020116 | 0.020116 | 0.020116 | 0.0 | 0.89 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.1136 | | | 5.03 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 775819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775819 -12.514393 -12.514393 7.5908141 9.64977 -7.4715533 20.594226 -12.514393 0 775900 -12.514655 -12.514655 -0.31308644 -0.45654843 -0.5364022 0.053691299 -12.514655 0 776000 -12.51466 -12.51466 0.057381749 0.085925531 0.11710273 -0.030883013 -12.51466 0 776100 -12.514661 -12.514661 -0.036721602 0.034295217 -0.085093575 -0.059366447 -12.514661 0 776200 -12.514661 -12.514661 0.004604855 0.006707519 0.0039108059 0.0031962402 -12.514661 0 776300 -12.514661 -12.514661 -0.0058278866 -0.0068286676 -0.0053505369 -0.0053044553 -12.514661 0 776400 -12.514661 -12.514661 4.8630642e-05 7.2233118e-05 2.7919935e-05 4.5738874e-05 -12.514661 0 776500 -12.514661 -12.514661 -3.5722903e-05 -0.0001194283 -1.3599966e-06 1.3619585e-05 -12.514661 0 776525 -12.514661 -12.514661 -1.1612133e-08 1.1670367e-07 -2.9145674e-08 -1.223944e-07 -12.514661 0 Loop time of 1.58347 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5143930564 -12.5146607926 -12.5146607926 Force two-norm initial, final = 0.0796428 1.23798e-08 Force max component initial, final = 0.0673862 2.25899e-09 Final line search alpha, max atom move = 0.5 1.12949e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5032 | 1.5032 | 1.5032 | 0.0 | 94.93 Neigh | 0.0059211 | 0.0059211 | 0.0059211 | 0.0 | 0.37 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 1.11 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.05598 | | | 3.54 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 776525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776525 -12.506136 -12.506136 14.188451 9.8529272 -4.706639 37.419065 -12.506136 0 776600 -12.506908 -12.506908 -0.24400456 0.65828909 0.58138243 -1.9716852 -12.506908 0 776700 -12.506917 -12.506917 -0.0091438352 -0.057219078 -0.014988351 0.044775923 -12.506917 0 776800 -12.506917 -12.506917 -0.052380916 0.039018784 0.0007588776 -0.19692041 -12.506917 0 776900 -12.506918 -12.506918 -0.032278164 -0.027597531 -0.0070967481 -0.062140213 -12.506918 0 777000 -12.506919 -12.506919 -0.043842146 -0.11730518 -0.0397738 0.025552547 -12.506919 0 777100 -12.506919 -12.506919 -0.023062554 -0.022282828 -0.010074879 -0.036829956 -12.506919 0 777200 -12.506919 -12.506919 -0.010489855 -0.0077378236 -0.019806431 -0.0039253113 -12.506919 0 777300 -12.506919 -12.506919 -0.0011119528 -0.00012944196 -0.0020496458 -0.0011567706 -12.506919 0 777400 -12.506919 -12.506919 -0.00030466158 -0.0003358444 -0.00037241287 -0.00020572747 -12.506919 0 777482 -12.506919 -12.506919 -5.8780224e-05 -5.6445079e-05 -0.00013169426 1.1798672e-05 -12.506919 0 Loop time of 2.04584 on 1 procs for 957 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 = -12.5061356228 -12.5069187051 -12.5069187051 Force two-norm initial, final = 0.130011 6.23505e-07 Force max component initial, final = 0.122467 4.31253e-07 Final line search alpha, max atom move = 1 4.31253e-07 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 93.41 Neigh | 0.011358 | 0.011358 | 0.011358 | 0.0 | 0.56 Comm | 0.02342 | 0.02342 | 0.02342 | 0.0 | 1.14 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.05 Other | | 0.09898 | | | 4.84 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 777482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777482 -12.496192 -12.496192 15.968809 5.6686478 -3.2845612 45.52234 -12.496192 0 777500 -12.497235 -12.497235 -2.2652031 -0.98687351 -8.4199781 2.6112425 -12.497235 0 777600 -12.497345 -12.497345 -1.5763739 -1.4028228 -2.5298587 -0.79644024 -12.497345 0 777700 -12.497371 -12.497371 0.058380227 0.043577747 -0.018266602 0.14982954 -12.497371 0 777800 -12.497371 -12.497371 -0.0016565688 0.0019039299 0.021353398 -0.028227035 -12.497371 0 777900 -12.497371 -12.497371 0.00037237117 0.00046439021 0.0002645178 0.0003882055 -12.497371 0 778000 -12.497371 -12.497371 7.4038721e-05 2.3313303e-05 -5.4374572e-05 0.00025317743 -12.497371 0 778059 -12.497371 -12.497371 -6.212811e-05 -4.7655818e-05 -6.882353e-05 -6.9904981e-05 -12.497371 0 Loop time of 1.74545 on 1 procs for 577 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.496191979 -12.497370772 -12.497370772 Force two-norm initial, final = 0.153896 3.73886e-07 Force max component initial, final = 0.149054 2.28868e-07 Final line search alpha, max atom move = 1 2.28868e-07 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6072 | 1.6072 | 1.6072 | 0.0 | 92.08 Neigh | 0.028336 | 0.028336 | 0.028336 | 0.0 | 1.62 Comm | 0.03576 | 0.03576 | 0.03576 | 0.0 | 2.05 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.03 Other | | 0.07339 | | | 4.20 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 65 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 : 778059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778059 -12.485772 -12.485772 16.817247 2.2606198 -2.5679229 50.759044 -12.485772 0 778100 -12.487101 -12.487101 -0.69102708 -0.72488731 -0.17775311 -1.1704408 -12.487101 0 778200 -12.487169 -12.487169 0.069949176 0.13604536 0.069493911 0.0043082519 -12.487169 0 778300 -12.487169 -12.487169 0.018443811 0.074342343 0.037528293 -0.056539203 -12.487169 0 778400 -12.48717 -12.48717 0.01205712 0.02209847 0.0070617137 0.0070111764 -12.48717 0 778500 -12.48717 -12.48717 0.039472331 0.0097902934 0.10363948 0.0049872232 -12.48717 0 778600 -12.48717 -12.48717 -0.0059895124 -0.0095647711 -0.0044254845 -0.0039782817 -12.48717 0 778700 -12.48717 -12.48717 6.5644343e-05 -5.9826375e-05 0.00012540436 0.00013135504 -12.48717 0 778765 -12.48717 -12.48717 -1.3960807e-08 8.794552e-06 -8.619188e-06 -2.1724634e-07 -12.48717 0 Loop time of 1.53104 on 1 procs for 706 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4857724752 -12.4871695912 -12.4871695912 Force two-norm initial, final = 0.170257 1.32263e-07 Force max component initial, final = 0.166288 2.8831e-08 Final line search alpha, max atom move = 0.5 1.44155e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4225 | 1.4225 | 1.4225 | 0.0 | 92.91 Neigh | 0.019844 | 0.019844 | 0.019844 | 0.0 | 1.30 Comm | 0.032782 | 0.032782 | 0.032782 | 0.0 | 2.14 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.05513 | | | 3.60 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 45 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 : 778765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778765 -12.475738 -12.475738 17.790152 1.7171054 -1.1043331 52.757685 -12.475738 0 778800 -12.477074 -12.477074 -2.5266001 -4.741901 -3.271323 0.43342377 -12.477074 0 778900 -12.477177 -12.477177 -0.081860352 -0.27726276 0.6522275 -0.6205458 -12.477177 0 779000 -12.477182 -12.477182 -0.078283595 -0.026396341 -0.23106922 0.022614775 -12.477182 0 779100 -12.477183 -12.477183 0.049248838 0.069119624 0.14326768 -0.064640794 -12.477183 0 779200 -12.477183 -12.477183 0.035081461 0.030368317 0.027548828 0.047327238 -12.477183 0 779300 -12.477183 -12.477183 0.01048712 0.007776617 0.0075570706 0.016127673 -12.477183 0 779400 -12.477183 -12.477183 -0.00096419346 -0.0028531811 -0.0034369911 0.0033975919 -12.477183 0 779500 -12.477183 -12.477183 -0.00023026949 -0.00030043774 -0.00030760851 -8.2762229e-05 -12.477183 0 779600 -12.477183 -12.477183 -0.0002654121 -0.00019374033 -0.00018541586 -0.00041708011 -12.477183 0 779700 -12.477183 -12.477183 7.4848729e-06 7.6406565e-05 8.559274e-05 -0.00013954469 -12.477183 0 779800 -12.477183 -12.477183 1.136804e-05 1.7204668e-05 1.7825737e-05 -9.262852e-07 -12.477183 0 779900 -12.477183 -12.477183 -2.3211058e-07 -1.7483787e-07 -2.8129989e-07 -2.4019398e-07 -12.477183 0 779904 -12.477183 -12.477183 -3.2013216e-08 5.2833638e-08 -9.5844857e-08 -5.302843e-08 -12.477183 0 Loop time of 2.23178 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4757376167 -12.4771829428 -12.4771829428 Force two-norm initial, final = 0.176578 8.37756e-10 Force max component initial, final = 0.172932 3.14345e-10 Final line search alpha, max atom move = 1 3.14345e-10 Iterations, force evaluations = 1139 2275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1009 | 2.1009 | 2.1009 | 0.0 | 94.14 Neigh | 0.015128 | 0.015128 | 0.015128 | 0.0 | 0.68 Comm | 0.027691 | 0.027691 | 0.027691 | 0.0 | 1.24 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.05 Other | | 0.08672 | | | 3.89 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 779904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779904 -12.466729 -12.466729 17.243793 0.60147784 0.024806476 51.105094 -12.466729 0 780000 -12.468027 -12.468027 -0.12025733 -1.1839358 1.3817743 -0.55861054 -12.468027 0 780100 -12.468042 -12.468042 0.061302657 0.17484653 0.01847927 -0.0094178311 -12.468042 0 780200 -12.468042 -12.468042 0.0096726913 0.0051007766 0.0323266 -0.0084093031 -12.468042 0 780300 -12.468042 -12.468042 0.046357336 0.03915523 0.046672666 0.053244113 -12.468042 0 780400 -12.468042 -12.468042 -0.0010518134 0.0060338642 -0.0020919267 -0.0070973777 -12.468042 0 780500 -12.468042 -12.468042 -0.00024897793 -0.00011358656 -0.00034169453 -0.0002916527 -12.468042 0 780555 -12.468042 -12.468042 -0.00023721959 -0.00033526442 -3.59875e-05 -0.00034040685 -12.468042 0 Loop time of 1.25334 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4667290813 -12.4680423789 -12.4680423789 Force two-norm initial, final = 0.170839 1.70413e-06 Force max component initial, final = 0.167618 1.11647e-06 Final line search alpha, max atom move = 1 1.11647e-06 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 93.73 Neigh | 0.013317 | 0.013317 | 0.013317 | 0.0 | 1.06 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 1.28 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.0485 | | | 3.87 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 780555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780555 -12.45889 -12.45889 14.427343 -1.7810285 -0.32092275 45.383979 -12.45889 0 780600 -12.459897 -12.459897 -0.23432601 -0.66325415 0.29576627 -0.33549016 -12.459897 0 780700 -12.45994 -12.45994 -0.02522595 0.14844701 -0.24632658 0.022201725 -12.45994 0 780800 -12.459941 -12.459941 -0.017898887 0.025315287 -0.037662261 -0.041349687 -12.459941 0 780900 -12.459941 -12.459941 -0.0015795173 0.0015626903 6.9875854e-05 -0.0063711179 -12.459941 0 781000 -12.459941 -12.459941 5.6125985e-05 -0.0019310477 0.0013053759 0.00079404972 -12.459941 0 781100 -12.459941 -12.459941 0.00033447302 0.00025685847 0.00043550262 0.00031105798 -12.459941 0 781200 -12.459941 -12.459941 -6.0166807e-06 3.0450058e-06 -1.1992143e-05 -9.1029051e-06 -12.459941 0 781261 -12.459941 -12.459941 -2.6212718e-10 -4.5766776e-08 6.172408e-08 -1.6743685e-08 -12.459941 0 Loop time of 1.36602 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4588899195 -12.4599406469 -12.4599406469 Force two-norm initial, final = 0.151901 9.01965e-09 Force max component initial, final = 0.148947 2.22737e-09 Final line search alpha, max atom move = 0.5 1.11369e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 94.32 Neigh | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 0.51 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 1.24 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.05292 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 781261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781261 -12.458987 -12.458987 1.5448919 0.37877332 -0.57081574 4.826718 -12.458987 0 781300 -12.459 -12.459 -0.051801624 -0.01708529 -0.066343996 -0.071975587 -12.459 0 781400 -12.459 -12.459 0.010958901 0.0047144312 0.019007883 0.0091543899 -12.459 0 781500 -12.459 -12.459 -0.01177235 -0.0026690834 -0.0091537479 -0.023494219 -12.459 0 781600 -12.459 -12.459 -0.003322798 0.0061616045 -0.016828037 0.00069803831 -12.459 0 781700 -12.459 -12.459 -0.0016830553 -0.0080289214 0.0017237144 0.0012560412 -12.459 0 781800 -12.459 -12.459 -0.0005885703 -0.0022201853 0.0021661182 -0.0017116438 -12.459 0 781900 -12.459 -12.459 0.00060114176 6.1136663e-05 0.0010028212 0.00073946746 -12.459 0 782000 -12.459 -12.459 0.00014474681 0.00032549724 6.8371592e-05 4.0371605e-05 -12.459 0 782100 -12.459 -12.459 -0.00012896332 3.0413191e-05 -0.00043737594 2.0072797e-05 -12.459 0 782200 -12.459 -12.459 -3.8650987e-05 -6.8337802e-05 1.9274406e-05 -6.6889566e-05 -12.459 0 782300 -12.459 -12.459 1.5160141e-05 6.4372112e-06 2.3289731e-05 1.5753481e-05 -12.459 0 782381 -12.459 -12.459 5.9226853e-09 3.1255053e-09 9.6035823e-09 5.0389684e-09 -12.459 0 Loop time of 2.30953 on 1 procs for 1120 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4589868326 -12.4590002036 -12.4590002036 Force two-norm initial, final = 0.0162978 1.12605e-09 Force max component initial, final = 0.0158496 3.0199e-10 Final line search alpha, max atom move = 0.5 1.50995e-10 Iterations, force evaluations = 1120 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1921 | 2.1921 | 2.1921 | 0.0 | 94.92 Neigh | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 0.10 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 1.16 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.05 Other | | 0.08691 | | | 3.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 782381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782381 -12.45119 -12.45119 12.162848 -2.3172865 -0.4223432 39.228174 -12.45119 0 782400 -12.451881 -12.451881 -0.5145425 -1.7691627 0.47190802 -0.24637282 -12.451881 0 782500 -12.451994 -12.451994 0.039083366 0.0581731 0.04794872 0.011128278 -12.451994 0 782600 -12.451994 -12.451994 0.051585006 0.073547263 0.059544177 0.021663577 -12.451994 0 782700 -12.451994 -12.451994 0.0094394505 0.004130511 -0.011298907 0.035486748 -12.451994 0 782800 -12.451994 -12.451994 -0.00055502419 0.00026686205 0.0035679741 -0.0054999087 -12.451994 0 782900 -12.451994 -12.451994 0.0044058623 0.014550808 0.014260629 -0.01559385 -12.451994 0 783000 -12.451994 -12.451994 0.00041782019 0.00081131859 0.00059622413 -0.00015408216 -12.451994 0 783100 -12.451994 -12.451994 -6.4352957e-05 0.00076659805 -0.0010233099 6.3652987e-05 -12.451994 0 783200 -12.451994 -12.451994 -1.0942763e-06 -6.2642218e-06 4.7222469e-06 -1.7408538e-06 -12.451994 0 783300 -12.451994 -12.451994 -1.4057622e-08 1.6416514e-08 -4.8242772e-09 -5.3765103e-08 -12.451994 0 783345 -12.451994 -12.451994 -2.9332771e-09 -2.9233008e-09 9.3396481e-10 -6.8104953e-09 -12.451994 0 Loop time of 1.88231 on 1 procs for 964 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 = -12.4511902872 -12.4519943154 -12.4519943154 Force two-norm initial, final = 0.131518 3.27413e-11 Force max component initial, final = 0.128823 2.23647e-11 Final line search alpha, max atom move = 0.5 1.11824e-11 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 94.20 Neigh | 0.011899 | 0.011899 | 0.011899 | 0.0 | 0.63 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 1.25 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.05 Other | | 0.07278 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 783345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783345 -12.445488 -12.445488 10.86108 -1.909008 0.041527232 34.45072 -12.445488 0 783400 -12.446058 -12.446058 -0.11176141 -0.69393636 -0.26464042 0.62329257 -12.446058 0 783500 -12.446096 -12.446096 0.51176773 -0.14281128 -0.0031705075 1.681285 -12.446096 0 783600 -12.446097 -12.446097 -0.16190253 -0.12736977 -0.17354162 -0.1847962 -12.446097 0 783700 -12.446097 -12.446097 0.0010160692 -0.0022360131 0.0016769296 0.003607291 -12.446097 0 783800 -12.446097 -12.446097 -0.0026174884 -0.0027868042 -0.0030917057 -0.0019739551 -12.446097 0 783900 -12.446097 -12.446097 0.001249418 0.0015187273 0.0009439079 0.0012856188 -12.446097 0 784000 -12.446097 -12.446097 -0.0026014544 -0.0033120917 -0.00072951446 -0.0037627572 -12.446097 0 784100 -12.446097 -12.446097 -0.00013377113 -0.00010597718 -0.00024465648 -5.0679728e-05 -12.446097 0 784200 -12.446097 -12.446097 0.00017676494 3.837433e-05 0.00039093172 0.00010098876 -12.446097 0 784300 -12.446097 -12.446097 -4.3835908e-07 -4.9036951e-07 -6.7098044e-07 -1.5372729e-07 -12.446097 0 784400 -12.446097 -12.446097 -5.2847414e-09 -1.9809039e-08 -5.6982103e-07 5.7377585e-07 -12.446097 0 784451 -12.446097 -12.446097 1.2316025e-08 -1.2573754e-08 1.9764556e-08 2.9757274e-08 -12.446097 0 Loop time of 2.09812 on 1 procs for 1106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4454878003 -12.446097263 -12.446097263 Force two-norm initial, final = 0.115399 1.27001e-10 Force max component initial, final = 0.113188 9.77677e-11 Final line search alpha, max atom move = 1 9.77677e-11 Iterations, force evaluations = 1106 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9802 | 1.9802 | 1.9802 | 0.0 | 94.38 Neigh | 0.009232 | 0.009232 | 0.009232 | 0.0 | 0.44 Comm | 0.025851 | 0.025851 | 0.025851 | 0.0 | 1.23 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.08158 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 784451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784451 -12.440824 -12.440824 8.9196956 -1.9028067 0.084215096 28.577678 -12.440824 0 784500 -12.441235 -12.441235 -0.078350274 -0.20145426 -0.11887798 0.085281416 -12.441235 0 784600 -12.441248 -12.441248 -0.026723236 0.014094256 -0.069392391 -0.024871574 -12.441248 0 784700 -12.441248 -12.441248 0.020115296 0.023339618 -0.022951036 0.059957306 -12.441248 0 784800 -12.441248 -12.441248 -0.0019825416 -0.0031588361 -0.0025237392 -0.00026504936 -12.441248 0 784900 -12.441248 -12.441248 -2.1040032e-07 -2.1189976e-07 -3.2282629e-08 -3.8701858e-07 -12.441248 0 784932 -12.441248 -12.441248 -6.7232361e-07 -8.803676e-07 -4.9167494e-07 -6.4492829e-07 -12.441248 0 Loop time of 0.943326 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4408244248 -12.4412484301 -12.4412484301 Force two-norm initial, final = 0.0957947 4.40209e-09 Force max component initial, final = 0.093934 2.89494e-09 Final line search alpha, max atom move = 0.5 1.44747e-09 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88501 | 0.88501 | 0.88501 | 0.0 | 93.82 Neigh | 0.010316 | 0.010316 | 0.010316 | 0.0 | 1.09 Comm | 0.011752 | 0.011752 | 0.011752 | 0.0 | 1.25 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.03569 | | | 3.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 784932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784932 -12.437116 -12.437116 7.0751248 -1.7152893 0.090197869 22.850466 -12.437116 0 785000 -12.437384 -12.437384 -0.16100837 -1.3022368 1.2020557 -0.38284398 -12.437384 0 785100 -12.437391 -12.437391 -0.064005197 -0.22571746 -0.15357513 0.187277 -12.437391 0 785200 -12.437391 -12.437391 0.0058933368 -0.013892735 0.01401294 0.017559806 -12.437391 0 785300 -12.437391 -12.437391 -0.049214251 -0.053110079 -0.052092996 -0.042439678 -12.437391 0 785400 -12.437391 -12.437391 0.0012743786 -0.0048204004 -0.0051738735 0.01381741 -12.437391 0 785500 -12.437391 -12.437391 0.0066761145 0.0077867531 0.0079327281 0.0043088624 -12.437391 0 785600 -12.437391 -12.437391 -0.00051227982 0.00067409815 0.00072260037 -0.002933538 -12.437391 0 785700 -12.437391 -12.437391 8.0448267e-06 -3.2095021e-05 -2.063337e-05 7.686287e-05 -12.437391 0 785800 -12.437391 -12.437391 -8.2944027e-06 -9.5376363e-06 -1.8505038e-05 3.159466e-06 -12.437391 0 785900 -12.437391 -12.437391 -2.0660025e-06 -2.4683873e-06 -1.6777904e-06 -2.0518298e-06 -12.437391 0 785999 -12.437391 -12.437391 -1.1963283e-09 -5.9976802e-08 1.1676809e-08 4.4711008e-08 -12.437391 0 Loop time of 2.18055 on 1 procs for 1067 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.437116053 -12.4373907331 -12.4373907331 Force two-norm initial, final = 0.0766461 9.63887e-10 Force max component initial, final = 0.0751371 2.22189e-10 Final line search alpha, max atom move = 0.5 1.11095e-10 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0611 | 2.0611 | 2.0611 | 0.0 | 94.52 Neigh | 0.012368 | 0.012368 | 0.012368 | 0.0 | 0.57 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 1.18 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.05 Other | | 0.08019 | | | 3.68 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 785999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785999 -12.434308 -12.434308 5.3330501 -1.4066036 0.075679568 17.330074 -12.434308 0 786000 -12.434316 -12.434316 -3.3020308 -4.1685545 -3.7010014 -2.0365366 -12.434316 0 786100 -12.434469 -12.434469 0.082799039 0.057407855 -0.082860103 0.27384936 -12.434469 0 786200 -12.434469 -12.434469 0.0032298173 0.014847024 9.0278948e-05 -0.0052478508 -12.434469 0 786300 -12.434469 -12.434469 -0.00060538445 0.00046402207 0.00096529245 -0.0032454679 -12.434469 0 786400 -12.434469 -12.434469 0.015800954 0.00186265 0.0023603255 0.043179885 -12.434469 0 786500 -12.434469 -12.434469 0.0017446114 0.00099395748 0.0037577718 0.00048210501 -12.434469 0 786600 -12.434469 -12.434469 -1.993055e-05 3.3692017e-05 -3.5261661e-05 -5.8222006e-05 -12.434469 0 786700 -12.434469 -12.434469 -2.1679028e-06 -2.854268e-06 -1.8421221e-06 -1.8073183e-06 -12.434469 0 786715 -12.434469 -12.434469 -1.9083129e-07 -2.0045235e-07 -1.008527e-07 -2.711888e-07 -12.434469 0 Loop time of 1.36809 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.434308301 -12.4344686405 -12.4344686405 Force two-norm initial, final = 0.0581596 4.13315e-09 Force max component initial, final = 0.0570024 8.92004e-10 Final line search alpha, max atom move = 0.5 4.46002e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 94.28 Neigh | 0.008322 | 0.008322 | 0.008322 | 0.0 | 0.61 Comm | 0.016697 | 0.016697 | 0.016697 | 0.0 | 1.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.05 Other | | 0.05234 | | | 3.83 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 786715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786715 -12.432357 -12.432357 3.6855188 -1.0220403 0.050175306 12.028421 -12.432357 0 786800 -12.432434 -12.432434 0.033114947 -0.0091605361 -0.51604037 0.62454574 -12.432434 0 786900 -12.432435 -12.432435 0.053962021 0.066657772 -0.010627312 0.1058556 -12.432435 0 787000 -12.432435 -12.432435 0.065715979 0.11892516 0.011303568 0.06691921 -12.432435 0 787100 -12.432435 -12.432435 -0.0019286103 -0.0032097633 -0.0018993843 -0.00067668337 -12.432435 0 787200 -12.432435 -12.432435 -0.00068216201 -0.0011823963 -0.00085771104 -6.3787018e-06 -12.432435 0 787300 -12.432435 -12.432435 -0.00017602541 5.7763751e-05 0.00028905514 -0.00087489511 -12.432435 0 787400 -12.432435 -12.432435 0.00015987222 9.8149344e-05 0.00011043271 0.00027103462 -12.432435 0 787430 -12.432435 -12.432435 -1.4047733e-05 -1.1260244e-05 -1.5620858e-05 -1.5262096e-05 -12.432435 0 Loop time of 1.44813 on 1 procs for 715 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4323568505 -12.4324353328 -12.4324353328 Force two-norm initial, final = 0.0403816 8.22533e-08 Force max component initial, final = 0.0395735 5.14005e-08 Final line search alpha, max atom move = 1 5.14005e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.358 | 1.358 | 1.358 | 0.0 | 93.77 Neigh | 0.0058062 | 0.0058062 | 0.0058062 | 0.0 | 0.40 Comm | 0.02957 | 0.02957 | 0.02957 | 0.0 | 2.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.05399 | | | 3.73 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 787430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787430 -12.43123 -12.43123 2.118214 -0.59594869 0.019181294 6.9314094 -12.43123 0 787500 -12.431256 -12.431256 -0.049910528 -0.10318303 -0.10129562 0.054747069 -12.431256 0 787600 -12.431256 -12.431256 -0.088219556 -0.055328732 -0.10970202 -0.099627918 -12.431256 0 787700 -12.431256 -12.431256 -0.0074118858 0.0093341626 0.055647949 -0.087217769 -12.431256 0 787800 -12.431256 -12.431256 -0.0028646244 -0.0078301645 0.0027265488 -0.0034902574 -12.431256 0 787900 -12.431256 -12.431256 0.00033859715 0.00019727019 0.000511731 0.00030679026 -12.431256 0 788000 -12.431256 -12.431256 2.1837929e-05 6.8814481e-05 -5.374194e-05 5.0441246e-05 -12.431256 0 788060 -12.431256 -12.431256 7.1599991e-06 3.1058481e-05 -2.8650805e-05 1.9072322e-05 -12.431256 0 Loop time of 1.24197 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4312297014 -12.4312562059 -12.4312562059 Force two-norm initial, final = 0.0232728 1.60489e-07 Force max component initial, final = 0.0228082 1.0221e-07 Final line search alpha, max atom move = 1 1.0221e-07 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 94.63 Neigh | 0.0022442 | 0.0022442 | 0.0022442 | 0.0 | 0.18 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 1.20 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.04873 | | | 3.92 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 788060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788060 -12.430908 -12.430908 0.61437877 -0.15507084 -0.014079729 2.0122869 -12.430908 0 788100 -12.43091 -12.43091 0.015388236 0.017879592 0.020707646 0.0075774705 -12.43091 0 788200 -12.43091 -12.43091 0.0033067991 -0.00034057442 0.0034520906 0.006808881 -12.43091 0 788300 -12.43091 -12.43091 0.0023605313 0.0023864489 0.0050134423 -0.00031829747 -12.43091 0 788400 -12.43091 -12.43091 0.0020756012 -0.00020272779 0.0021877846 0.0042417467 -12.43091 0 788464 -12.43091 -12.43091 1.1911105e-05 2.1726844e-05 2.2559454e-05 -8.5529824e-06 -12.43091 0 Loop time of 1.23911 on 1 procs for 404 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4309081995 -12.430910473 -12.430910473 Force two-norm initial, final = 0.00675204 1.64844e-07 Force max component initial, final = 0.0066222 7.42425e-08 Final line search alpha, max atom move = 0.5 3.71213e-08 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 92.74 Neigh | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Comm | 0.042257 | 0.042257 | 0.042257 | 0.0 | 3.41 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.03 Other | | 0.04657 | | | 3.76 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 788464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788464 -12.431387 -12.431387 -0.84334405 0.27843166 -0.047536863 -2.760927 -12.431387 0 788500 -12.431392 -12.431392 0.011537121 0.019361075 -0.0049053747 0.020155662 -12.431392 0 788600 -12.431392 -12.431392 0.0011633828 0.0021536133 0.029528542 -0.028192006 -12.431392 0 788700 -12.431392 -12.431392 -0.00030363188 0.0019119414 -0.0016244726 -0.0011983645 -12.431392 0 788800 -12.431392 -12.431392 -0.00062321438 -0.00057315734 -0.00044180866 -0.00085467712 -12.431392 0 788822 -12.431392 -12.431392 -6.2744516e-07 -1.3329247e-05 1.9975371e-05 -8.5284603e-06 -12.431392 0 Loop time of 0.983638 on 1 procs for 358 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4313874517 -12.4313918108 -12.4313918108 Force two-norm initial, final = 0.00928395 4.84921e-07 Force max component initial, final = 0.00908615 8.89709e-08 Final line search alpha, max atom move = 0.5 4.44855e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9403 | 0.9403 | 0.9403 | 0.0 | 95.59 Neigh | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Comm | 0.0096455 | 0.0096455 | 0.0096455 | 0.0 | 0.98 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.04 Other | | 0.03237 | | | 3.29 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 788822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788822 -12.432676 -12.432676 -2.2716775 0.68499908 -0.079701253 -7.4203304 -12.432676 0 788900 -12.432707 -12.432707 -0.0093314362 -0.42688895 0.36930635 0.029588292 -12.432707 0 789000 -12.432708 -12.432708 -0.053975418 0.14838345 -0.12889388 -0.18141582 -12.432708 0 789100 -12.432708 -12.432708 0.064170027 -0.029213949 0.10961404 0.11210999 -12.432708 0 789200 -12.432708 -12.432708 -0.001761842 -0.0016494627 -0.0028836672 -0.00075239623 -12.432708 0 789300 -12.432709 -12.432709 -0.004543789 -0.0089417777 0.00020718551 -0.004896775 -12.432709 0 789400 -12.432709 -12.432709 0.00017802507 -0.004229354 0.0028774556 0.0018859736 -12.432709 0 789500 -12.432709 -12.432709 0.00091138799 0.00021593133 0.0015610021 0.00095723057 -12.432709 0 789545 -12.432709 -12.432709 -2.5758902e-05 -6.8339646e-05 1.5296806e-05 -2.4233866e-05 -12.432709 0 Loop time of 1.8171 on 1 procs for 723 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4326764148 -12.4327085077 -12.4327085077 Force two-norm initial, final = 0.0249298 3.46076e-07 Force max component initial, final = 0.0244192 2.24869e-07 Final line search alpha, max atom move = 0.5 1.12434e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7125 | 1.7125 | 1.7125 | 0.0 | 94.24 Neigh | 0.019132 | 0.019132 | 0.019132 | 0.0 | 1.05 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 1.07 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.04 Other | | 0.0651 | | | 3.58 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 789545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789545 -12.434798 -12.434798 -3.6860017 1.0455447 -0.10864423 -11.994906 -12.434798 0 789600 -12.434881 -12.434881 -0.37223888 -0.77609308 -0.40891018 0.068286626 -12.434881 0 789700 -12.434883 -12.434883 0.018514454 0.017117047 0.025066299 0.013360014 -12.434883 0 789800 -12.434883 -12.434883 -0.0031162094 0.00021050259 0.00019073764 -0.0097498683 -12.434883 0 789900 -12.434883 -12.434883 0.00013401665 0.00013998241 0.00013417708 0.00012789046 -12.434883 0 789992 -12.434883 -12.434883 1.3258222e-05 -4.3146555e-05 1.0545134e-05 7.2376085e-05 -12.434883 0 Loop time of 1.25411 on 1 procs for 447 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 = -12.4347977011 -12.4348832317 -12.4348832317 Force two-norm initial, final = 0.0402794 2.80834e-07 Force max component initial, final = 0.039469 2.38151e-07 Final line search alpha, max atom move = 1 2.38151e-07 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 93.19 Neigh | 0.032084 | 0.032084 | 0.032084 | 0.0 | 2.56 Comm | 0.012715 | 0.012715 | 0.012715 | 0.0 | 1.01 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.04 Other | | 0.04009 | | | 3.20 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 789992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789992 -12.437787 -12.437787 -5.0994482 1.3396955 -0.13150198 -16.506538 -12.437787 0 790000 -12.437897 -12.437897 1.4830954 -1.0829471 -0.55540062 6.087634 -12.437897 0 790100 -12.437946 -12.437946 0.4708216 0.74306912 0.4040457 0.26534998 -12.437946 0 790200 -12.43795 -12.43795 -0.27860957 -0.30360989 -0.36199656 -0.17022226 -12.43795 0 790300 -12.437951 -12.437951 -0.15226462 -0.12376247 -0.38745571 0.054424332 -12.437951 0 790400 -12.437952 -12.437952 -0.035150748 -0.072473905 -0.0065467792 -0.02643156 -12.437952 0 790500 -12.437952 -12.437952 0.0086823079 0.004500684 0.012096241 0.0094499989 -12.437952 0 790600 -12.437952 -12.437952 -0.0030321912 0.0025606315 -0.011100792 -0.00055641325 -12.437952 0 790700 -12.437952 -12.437952 6.4904809e-05 -0.00026770786 0.00033054572 0.00013187657 -12.437952 0 790800 -12.437952 -12.437952 -0.00023530321 -0.00071519017 -0.00053933384 0.00054861438 -12.437952 0 790900 -12.437952 -12.437952 -0.0001115188 -0.00017012987 -0.00013680844 -2.7618094e-05 -12.437952 0 791000 -12.437952 -12.437952 -6.6211535e-05 -1.8196422e-05 1.646689e-05 -0.00019690507 -12.437952 0 791070 -12.437952 -12.437952 -0.00015003892 -0.00014346835 -0.00018740424 -0.00011924417 -12.437952 0 Loop time of 2.11162 on 1 procs for 1078 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 = -12.4377869398 -12.43795225 -12.43795225 Force two-norm initial, final = 0.0554002 8.73902e-07 Force max component initial, final = 0.0543047 6.16401e-07 Final line search alpha, max atom move = 1 6.16401e-07 Iterations, force evaluations = 1078 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9882 | 1.9882 | 1.9882 | 0.0 | 94.16 Neigh | 0.019399 | 0.019399 | 0.019399 | 0.0 | 0.92 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 1.22 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.07698 | | | 3.65 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 791070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791070 -12.441691 -12.441691 -6.5219096 1.5434225 -0.14369309 -20.965458 -12.441691 0 791100 -12.441945 -12.441945 -0.65045007 -3.6152904 -0.65807768 2.3220179 -12.441945 0 791200 -12.441962 -12.441962 -0.024374902 0.14756848 -0.27151377 0.050820581 -12.441962 0 791300 -12.441963 -12.441963 0.12352844 0.21462014 -0.007882698 0.16384787 -12.441963 0 791400 -12.441963 -12.441963 -0.075149038 -0.017524267 -0.16785745 -0.0400654 -12.441963 0 791500 -12.441964 -12.441964 0.001925817 0.0016480478 0.0017474635 0.0023819397 -12.441964 0 791600 -12.441964 -12.441964 0.0012635121 -0.0001973451 0.0053900497 -0.0014021682 -12.441964 0 791700 -12.441964 -12.441964 0.0018411044 0.0011469707 0.0025107879 0.0018655545 -12.441964 0 791800 -12.441964 -12.441964 4.0615403e-05 5.912874e-06 -3.7812085e-05 0.00015374542 -12.441964 0 791900 -12.441964 -12.441964 -2.1271839e-05 4.3660696e-06 8.2651262e-05 -0.00015083285 -12.441964 0 792000 -12.441964 -12.441964 2.5181595e-07 1.7263699e-07 6.865984e-08 5.1415101e-07 -12.441964 0 792100 -12.441964 -12.441964 -3.6116054e-07 -2.6726845e-07 9.0179134e-08 -9.0639229e-07 -12.441964 0 792131 -12.441964 -12.441964 1.382522e-09 2.6621606e-08 -1.9676383e-08 -2.7976567e-09 -12.441964 0 Loop time of 3.0411 on 1 procs for 1061 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4416911908 -12.4419635759 -12.4419635759 Force two-norm initial, final = 0.070322 1.39808e-10 Force max component initial, final = 0.0689568 8.75298e-11 Final line search alpha, max atom move = 0.5 4.37649e-11 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8772 | 2.8772 | 2.8772 | 0.0 | 94.61 Neigh | 0.0091786 | 0.0091786 | 0.0091786 | 0.0 | 0.30 Comm | 0.042278 | 0.042278 | 0.042278 | 0.0 | 1.39 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.03 Other | | 0.1112 | | | 3.65 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 792131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792131 -12.446579 -12.446579 -7.2878965 2.5213644 -0.038022387 -24.347031 -12.446579 0 792200 -12.446959 -12.446959 -0.45734582 -0.49312019 -0.49517016 -0.38374713 -12.446959 0 792300 -12.446972 -12.446972 -0.045100416 -0.10720557 0.091953813 -0.12004949 -12.446972 0 792400 -12.446972 -12.446972 0.036046924 0.031223887 -0.059116599 0.13603348 -12.446972 0 792500 -12.446973 -12.446973 -0.060300543 -0.1311207 -0.085331319 0.035550386 -12.446973 0 792600 -12.446973 -12.446973 0.0042278503 -0.027803716 0.025288787 0.01519848 -12.446973 0 792700 -12.446973 -12.446973 -0.0011578106 -0.013839356 0.032314852 -0.021948928 -12.446973 0 792800 -12.446973 -12.446973 0.00014085646 0.0044534961 -0.0034370754 -0.00059385137 -12.446973 0 792894 -12.446973 -12.446973 -1.8364916e-08 -5.2976057e-06 0.00016821341 -0.0001629709 -12.446973 0 Loop time of 1.60556 on 1 procs for 763 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 = -12.4465792707 -12.4469729916 -12.4469729916 Force two-norm initial, final = 0.0819511 7.7312e-07 Force max component initial, final = 0.0800535 5.52898e-07 Final line search alpha, max atom move = 1 5.52898e-07 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 92.55 Neigh | 0.040174 | 0.040174 | 0.040174 | 0.0 | 2.50 Comm | 0.019371 | 0.019371 | 0.019371 | 0.0 | 1.21 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.0592 | | | 3.69 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 792894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792894 -12.452531 -12.452531 -8.0815102 3.3789093 0.062228974 -27.685669 -12.452531 0 792900 -12.452892 -12.452892 -1.5544371 -0.63680586 -2.9476073 -1.0788982 -12.452892 0 793000 -12.45307 -12.45307 -0.15066333 -0.17475066 -0.30099048 0.023751139 -12.45307 0 793100 -12.453076 -12.453076 0.049874851 0.25920551 0.081248889 -0.19082984 -12.453076 0 793200 -12.453076 -12.453076 0.015125344 0.0011390989 0.053552285 -0.009315351 -12.453076 0 793300 -12.453076 -12.453076 -0.025689765 -0.009526211 -0.052678548 -0.014864537 -12.453076 0 793400 -12.453076 -12.453076 0.017897195 0.029346911 0.012806633 0.01153804 -12.453076 0 793500 -12.453076 -12.453076 -0.014876607 -0.017895316 -0.01928713 -0.0074473756 -12.453076 0 793600 -12.453076 -12.453076 0.0008277366 0.00082740905 0.00082110825 0.00083469249 -12.453076 0 793700 -12.453076 -12.453076 -0.00024742773 0.00022622827 -0.0027103001 0.0017417886 -12.453076 0 793800 -12.453076 -12.453076 6.2865173e-06 0.00012273949 -0.00038617359 0.00028229365 -12.453076 0 793811 -12.453076 -12.453076 -4.5222818e-05 0.00013258176 -9.0299927e-05 -0.00017795028 -12.453076 0 Loop time of 1.86873 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4525306957 -12.4530759485 -12.4530759485 Force two-norm initial, final = 0.0934416 7.94292e-07 Force max component initial, final = 0.0909958 5.84886e-07 Final line search alpha, max atom move = 1 5.84886e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7637 | 1.7637 | 1.7637 | 0.0 | 94.38 Neigh | 0.0085366 | 0.0085366 | 0.0085366 | 0.0 | 0.46 Comm | 0.022672 | 0.022672 | 0.022672 | 0.0 | 1.21 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.05 Other | | 0.07279 | | | 3.89 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 793811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793811 -12.459568 -12.459568 -10.177526 2.1723883 0.051183539 -32.756151 -12.459568 0 793900 -12.460282 -12.460282 -0.55433686 -1.0342846 -0.68778598 0.059059942 -12.460282 0 794000 -12.460296 -12.460296 -0.27948047 0.044919179 -0.61163767 -0.27172292 -12.460296 0 794100 -12.460299 -12.460299 0.22136477 0.097513917 0.5820156 -0.015435203 -12.460299 0 794200 -12.4603 -12.4603 -0.0029906632 -0.01004534 0.0050240052 -0.0039506544 -12.4603 0 794300 -12.4603 -12.4603 -0.0033359118 0.0071512047 0.0060175021 -0.023176442 -12.4603 0 794400 -12.4603 -12.4603 -0.0001733959 -0.00017363183 -9.7762966e-05 -0.00024879289 -12.4603 0 794500 -12.4603 -12.4603 -1.1056294e-05 3.1348473e-06 2.5312805e-05 -6.1616535e-05 -12.4603 0 794530 -12.4603 -12.4603 1.1720156e-08 2.1760954e-06 3.9140785e-07 -2.5323428e-06 -12.4603 0 Loop time of 1.51554 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4595676108 -12.4603002346 -12.4603002346 Force two-norm initial, final = 0.109874 2.13595e-08 Force max component initial, final = 0.107615 8.31978e-09 Final line search alpha, max atom move = 0.5 4.15989e-09 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 93.59 Neigh | 0.018516 | 0.018516 | 0.018516 | 0.0 | 1.22 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 1.26 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.05 Other | | 0.05861 | | | 3.87 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 794530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794530 -12.467701 -12.467701 -12.529537 0.37244817 0.27814662 -38.239205 -12.467701 0 794600 -12.468634 -12.468634 0.40331828 1.2793632 -0.29267279 0.22326442 -12.468634 0 794700 -12.468673 -12.468673 0.11240445 0.24510405 -0.2034875 0.29559681 -12.468673 0 794800 -12.468674 -12.468674 -0.0218073 -0.078695187 0.042463208 -0.02918992 -12.468674 0 794900 -12.468675 -12.468675 -0.044328768 -0.023410806 -0.12937623 0.019800736 -12.468675 0 795000 -12.468675 -12.468675 0.0036842111 0.01458469 -0.013464507 0.0099324501 -12.468675 0 795100 -12.468675 -12.468675 0.0075564467 0.008958914 0.0033218885 0.010388538 -12.468675 0 795200 -12.468675 -12.468675 0.0046070468 0.0035395804 0.01132374 -0.0010421798 -12.468675 0 795300 -12.468675 -12.468675 0.00028093434 0.00029373954 0.00012084232 0.00042822117 -12.468675 0 795400 -12.468675 -12.468675 -3.2053884e-05 0.00011008633 3.2532316e-05 -0.0002387803 -12.468675 0 795500 -12.468675 -12.468675 -4.3664045e-05 -5.0931701e-05 -0.00010669124 2.6630807e-05 -12.468675 0 795588 -12.468675 -12.468675 -6.1530523e-09 -3.749115e-08 -1.016844e-07 1.2071639e-07 -12.468675 0 Loop time of 2.20619 on 1 procs for 1058 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.467700712 -12.468674777 -12.468674777 Force two-norm initial, final = 0.127809 3.73683e-08 Force max component initial, final = 0.125567 8.06369e-09 Final line search alpha, max atom move = 0.5 4.03185e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0796 | 2.0796 | 2.0796 | 0.0 | 94.26 Neigh | 0.012638 | 0.012638 | 0.012638 | 0.0 | 0.57 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 1.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.05 Other | | 0.08582 | | | 3.89 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795588 -12.477077 -12.477077 -14.510181 -2.2866641 0.46308107 -41.70696 -12.477077 0 795600 -12.47802 -12.47802 -2.5016236 -3.3604417 -3.0109309 -1.1334981 -12.47802 0 795700 -12.478242 -12.478242 1.9358437 2.1404408 1.6010801 2.0660101 -12.478242 0 795800 -12.478253 -12.478253 0.16114153 0.20239631 -0.037230429 0.31825871 -12.478253 0 795900 -12.478254 -12.478254 -0.02585675 -0.29388731 0.028028989 0.18828807 -12.478254 0 796000 -12.478255 -12.478255 0.0063964064 0.047459298 0.015981732 -0.04425181 -12.478255 0 796100 -12.478255 -12.478255 0.060446988 0.09902842 0.033813202 0.048499342 -12.478255 0 796200 -12.478255 -12.478255 -0.0005472517 -0.034366851 0.0035126996 0.029212396 -12.478255 0 796300 -12.478255 -12.478255 -0.0038541622 0.0079772955 -0.018731565 -0.00080821721 -12.478255 0 796400 -12.478255 -12.478255 -0.00035253622 -0.0029390156 -0.0064216989 0.0083031059 -12.478255 0 796500 -12.478255 -12.478255 1.7862503e-05 2.9025834e-05 7.020518e-05 -4.5643505e-05 -12.478255 0 796568 -12.478255 -12.478255 -0.00010421188 -6.2741465e-05 -0.00023055274 -1.9341449e-05 -12.478255 0 Loop time of 2.03819 on 1 procs for 980 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4770767196 -12.4782548615 -12.4782548615 Force two-norm initial, final = 0.139592 7.89321e-07 Force max component initial, final = 0.136873 7.56172e-07 Final line search alpha, max atom move = 1 7.56172e-07 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 93.17 Neigh | 0.033149 | 0.033149 | 0.033149 | 0.0 | 1.63 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 1.30 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.0784 | | | 3.85 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 796568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796568 -12.487389 -12.487389 -14.061809 -0.9913428 1.1604795 -42.354565 -12.487389 0 796600 -12.488547 -12.488547 0.26049803 -6.883963 -3.5488347 11.214292 -12.488547 0 796700 -12.488657 -12.488657 0.056722265 0.19989588 0.0088763224 -0.03860541 -12.488657 0 796800 -12.488658 -12.488658 0.13898735 0.10574336 0.125354 0.1858647 -12.488658 0 796900 -12.488658 -12.488658 -0.013161112 -0.045307549 -0.015806692 0.021630905 -12.488658 0 797000 -12.488658 -12.488658 0.001534547 0.001772425 0.0016798265 0.0011513897 -12.488658 0 797100 -12.488658 -12.488658 0.0010181696 0.00047673177 0.00065405516 0.001923722 -12.488658 0 797136 -12.488658 -12.488658 0.00023380202 0.00048921975 0.00055254174 -0.00034035544 -12.488658 0 Loop time of 1.19587 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.48738877 -12.4886579802 -12.4886579802 Force two-norm initial, final = 0.141724 2.66781e-06 Force max component initial, final = 0.138909 1.81113e-06 Final line search alpha, max atom move = 1 1.81113e-06 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 93.55 Neigh | 0.016262 | 0.016262 | 0.016262 | 0.0 | 1.36 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 1.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.04525 | | | 3.78 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 797136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797136 -12.498022 -12.498022 -14.557479 -3.4582009 1.9022101 -42.116445 -12.498022 0 797200 -12.499269 -12.499269 -0.5218256 -0.77054507 -0.41802552 -0.37690622 -12.499269 0 797300 -12.499301 -12.499301 0.086410781 0.044012217 0.095721289 0.11949883 -12.499301 0 797400 -12.499301 -12.499301 0.015138653 0.00070992103 0.013749655 0.030956384 -12.499301 0 797500 -12.499301 -12.499301 0.047423197 0.21710639 -0.015784549 -0.059052253 -12.499301 0 797600 -12.499301 -12.499301 0.043012853 -0.0099906037 0.10992395 0.029105214 -12.499301 0 797700 -12.499302 -12.499302 0.0024393645 0.0089112742 0.0026285678 -0.0042217484 -12.499302 0 797800 -12.499302 -12.499302 0.0015372871 0.0043813391 -0.0019508054 0.0021813277 -12.499302 0 797900 -12.499302 -12.499302 0.00030113794 0.00029457369 0.00016614236 0.00044269775 -12.499302 0 798000 -12.499302 -12.499302 -1.7423148e-06 -1.4549764e-06 -1.228725e-06 -2.543243e-06 -12.499302 0 798100 -12.499302 -12.499302 2.1296684e-07 8.4874881e-08 -1.3006322e-06 1.8546578e-06 -12.499302 0 798200 -12.499302 -12.499302 -4.1484623e-10 -5.1213473e-10 5.5544737e-10 -1.2878513e-09 -12.499302 0 798229 -12.499302 -12.499302 3.3159897e-09 5.0467641e-09 6.4105845e-09 -1.5093797e-09 -12.499302 0 Loop time of 2.30363 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 = -12.4980220479 -12.499301501 -12.499301501 Force two-norm initial, final = 0.141444 2.76536e-11 Force max component initial, final = 0.138043 2.09993e-11 Final line search alpha, max atom move = 1 2.09993e-11 Iterations, force evaluations = 1093 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1674 | 2.1674 | 2.1674 | 0.0 | 94.08 Neigh | 0.019312 | 0.019312 | 0.019312 | 0.0 | 0.84 Comm | 0.027801 | 0.027801 | 0.027801 | 0.0 | 1.21 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Other | | 0.08786 | | | 3.81 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 798229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798229 -12.508171 -12.508171 -13.97233 -5.7704513 2.6333857 -38.779924 -12.508171 0 798300 -12.509245 -12.509245 -1.3972788 0.66648502 -0.86541593 -3.9929054 -12.509245 0 798400 -12.509269 -12.509269 -0.008215857 0.023363117 -0.11231499 0.064304301 -12.509269 0 798500 -12.50927 -12.50927 -0.015836895 -0.017989149 -0.016347869 -0.013173666 -12.50927 0 798600 -12.50927 -12.50927 -0.01351066 -0.0048163912 -0.023773335 -0.011942255 -12.50927 0 798700 -12.50927 -12.50927 0.00044450384 -0.00011520428 0.00080938781 0.000639328 -12.50927 0 798800 -12.50927 -12.50927 -4.3820665e-05 -0.00050393562 0.001047552 -0.00067507835 -12.50927 0 Loop time of 1.17075 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5081710394 -12.5092696437 -12.5092696437 Force two-norm initial, final = 0.131363 4.57538e-06 Force max component initial, final = 0.127031 3.42933e-06 Final line search alpha, max atom move = 1 3.42933e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 93.08 Neigh | 0.021172 | 0.021172 | 0.021172 | 0.0 | 1.81 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 1.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.04411 | | | 3.77 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 798800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798800 -12.516713 -12.516713 -11.309192 -7.6780023 5.1380977 -31.387671 -12.516713 0 798900 -12.517426 -12.517426 -0.086798113 -0.097551781 -0.086384723 -0.076457835 -12.517426 0 799000 -12.517427 -12.517427 -0.18671311 -0.13433373 -0.22046606 -0.20533953 -12.517427 0 799100 -12.517427 -12.517427 -0.081384559 -0.069353914 -0.080077577 -0.094722186 -12.517427 0 799200 -12.517427 -12.517427 0.0016146151 0.008327408 0.0080190691 -0.011502632 -12.517427 0 799300 -12.517427 -12.517427 -0.0022546533 -0.0033125751 -0.0032134612 -0.00023792369 -12.517427 0 799400 -12.517427 -12.517427 0.0015823703 0.00026532526 0.00031840639 0.0041633794 -12.517427 0 799500 -12.517427 -12.517427 6.9388478e-06 2.435985e-05 2.3821527e-05 -2.7364834e-05 -12.517427 0 799506 -12.517427 -12.517427 -2.0666275e-08 -1.2132213e-05 1.0896877e-05 1.173338e-06 -12.517427 0 Loop time of 1.8349 on 1 procs for 706 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5167127666 -12.5174274565 -12.5174274565 Force two-norm initial, final = 0.109267 8.61022e-08 Force max component initial, final = 0.102757 3.97028e-08 Final line search alpha, max atom move = 0.5 1.98514e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7169 | 1.7169 | 1.7169 | 0.0 | 93.57 Neigh | 0.025595 | 0.025595 | 0.025595 | 0.0 | 1.39 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 1.07 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.07195 | | | 3.92 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 799506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799506 -12.52226 -12.52226 -7.3087758 -9.4350872 7.3695811 -19.860821 -12.52226 0 799600 -12.522542 -12.522542 -0.026288663 0.40347526 -0.23685906 -0.24548219 -12.522542 0 799700 -12.522543 -12.522543 -0.02518667 0.14488852 -0.14225004 -0.078198484 -12.522543 0 799800 -12.522543 -12.522543 -0.043726963 0.027277739 -0.090743353 -0.067715275 -12.522543 0 799900 -12.522544 -12.522544 -0.15148973 -0.024124774 -0.36395624 -0.066388164 -12.522544 0 800000 -12.522544 -12.522544 -0.0083387544 0.00064986333 -0.00014577883 -0.025520348 -12.522544 0 800100 -12.522544 -12.522544 0.0018691498 0.0030644243 0.002750193 -0.00020716802 -12.522544 0 800200 -12.522544 -12.522544 0.000105197 4.168025e-05 5.6982689e-05 0.00021692807 -12.522544 0 800210 -12.522544 -12.522544 1.2619567e-05 -9.2752519e-06 -1.0069837e-05 5.7203789e-05 -12.522544 0 Loop time of 1.7144 on 1 procs for 704 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5222597134 -12.52254409 -12.52254409 Force two-norm initial, final = 0.0771395 3.61463e-07 Force max component initial, final = 0.0649937 1.87211e-07 Final line search alpha, max atom move = 0.5 9.36057e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6092 | 1.6092 | 1.6092 | 0.0 | 93.86 Neigh | 0.0099337 | 0.0099337 | 0.0099337 | 0.0 | 0.58 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 1.04 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.04 Other | | 0.07655 | | | 4.47 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 800210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800210 -12.524081 -12.524081 -2.3490307 -10.322385 9.4518599 -6.1765671 -12.524081 0 800300 -12.524114 -12.524114 0.13771484 0.2562275 0.11396701 0.042950003 -12.524114 0 800400 -12.524115 -12.524115 0.014986452 0.027666329 -0.018796602 0.03608963 -12.524115 0 800500 -12.524115 -12.524115 0.0058624119 0.012126359 -0.0033893625 0.0088502393 -12.524115 0 800600 -12.524115 -12.524115 -0.015349536 -0.011291301 -0.019419411 -0.015337896 -12.524115 0 800700 -12.524115 -12.524115 -0.0016346622 0.0018948882 0.0026946166 -0.0094934915 -12.524115 0 800800 -12.524115 -12.524115 0.00052238272 0.00027251012 0.0011139618 0.00018067626 -12.524115 0 800900 -12.524115 -12.524115 7.6684756e-05 0.00010471941 2.6712056e-05 9.8622802e-05 -12.524115 0 800924 -12.524115 -12.524115 -3.6623124e-06 -4.9898246e-06 -3.297189e-06 -2.6999237e-06 -12.524115 0 Loop time of 1.4836 on 1 procs for 714 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5240810858 -12.5241149233 -12.5241149233 Force two-norm initial, final = 0.0502383 2.45463e-07 Force max component initial, final = 0.0337712 7.27961e-08 Final line search alpha, max atom move = 0.5 3.6398e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 94.99 Neigh | 0.0047653 | 0.0047653 | 0.0047653 | 0.0 | 0.32 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 1.11 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.05241 | | | 3.53 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 800924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800924 -12.522532 -12.522532 2.3307007 -10.165302 10.757371 6.4000333 -12.522532 0 801000 -12.522565 -12.522565 -0.496298 -0.65419521 -0.82229804 -0.012400739 -12.522565 0 801100 -12.522566 -12.522566 0.28416378 0.27837517 0.29341393 0.28070225 -12.522566 0 801200 -12.522567 -12.522567 -0.026869846 0.036634668 -0.018303049 -0.098941157 -12.522567 0 801300 -12.522567 -12.522567 -0.049018492 -0.06139908 -0.058371075 -0.027285321 -12.522567 0 801400 -12.522567 -12.522567 -0.00026453752 -8.0951055e-05 -0.00014611383 -0.00056654768 -12.522567 0 801500 -12.522567 -12.522567 7.6764723e-05 0.00028346099 0.00018255592 -0.00023572274 -12.522567 0 801600 -12.522567 -12.522567 7.1795195e-06 4.0279091e-06 7.8986984e-06 9.6119512e-06 -12.522567 0 801635 -12.522567 -12.522567 1.1243493e-09 1.6363586e-08 -1.0278865e-07 8.9798108e-08 -12.522567 0 Loop time of 1.35038 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5225316071 -12.5225669781 -12.5225669781 Force two-norm initial, final = 0.0529436 2.04583e-09 Force max component initial, final = 0.0351916 4.5738e-10 Final line search alpha, max atom move = 0.5 2.2869e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 94.70 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.16 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 1.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.05 Other | | 0.0524 | | | 3.88 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 801635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801635 -12.518855 -12.518855 5.6033889 -8.5610758 10.22705 15.144192 -12.518855 0 801700 -12.519 -12.519 -0.34477507 0.26883031 0.025456982 -1.3286125 -12.519 0 801800 -12.519005 -12.519005 0.17506799 -0.24131173 0.086920798 0.6795949 -12.519005 0 801900 -12.519006 -12.519006 0.013316555 0.056542507 0.010421413 -0.027014255 -12.519006 0 802000 -12.519006 -12.519006 -0.027797057 0.016468611 -0.035410049 -0.064449732 -12.519006 0 802100 -12.519006 -12.519006 0.020542754 0.021948052 0.003185135 0.036495075 -12.519006 0 802200 -12.519006 -12.519006 -0.0014150013 -0.0024636759 -9.6881256e-05 -0.0016844467 -12.519006 0 802300 -12.519006 -12.519006 0.00092326244 0.0020029007 0.00071938875 4.7497832e-05 -12.519006 0 802400 -12.519006 -12.519006 -0.00011969847 0.00051271302 -0.00029151127 -0.00058029717 -12.519006 0 802500 -12.519006 -12.519006 0.00022116202 0.00010869212 0.00030634834 0.0002484456 -12.519006 0 802600 -12.519006 -12.519006 -6.3050362e-05 -8.3222815e-05 -0.0001138161 7.8878323e-06 -12.519006 0 802692 -12.519006 -12.519006 -1.8148239e-09 -1.6384153e-08 3.9939135e-08 -2.8999453e-08 -12.519006 0 Loop time of 2.67574 on 1 procs for 1057 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5188545391 -12.5190058242 -12.5190058242 Force two-norm initial, final = 0.0668729 1.29852e-08 Force max component initial, final = 0.0495462 2.66804e-09 Final line search alpha, max atom move = 0.5 1.33402e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5299 | 2.5299 | 2.5299 | 0.0 | 94.55 Neigh | 0.0053484 | 0.0053484 | 0.0053484 | 0.0 | 0.20 Comm | 0.040894 | 0.040894 | 0.040894 | 0.0 | 1.53 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.04 Other | | 0.09839 | | | 3.68 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 802692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802692 -12.514265 -12.514265 7.2017634 -7.8741896 10.138552 19.340928 -12.514265 0 802700 -12.51443 -12.51443 -0.88620758 -0.70262805 -1.0151446 -0.94085014 -12.51443 0 802800 -12.514499 -12.514499 -0.1302374 -0.48309949 -0.088599464 0.18098674 -12.514499 0 802900 -12.5145 -12.5145 -0.048794718 -0.063208966 0.12140275 -0.20457793 -12.5145 0 803000 -12.5145 -12.5145 0.038688157 0.04724349 0.085879442 -0.017058461 -12.5145 0 803100 -12.5145 -12.5145 -0.0266557 -0.046102121 -0.014574364 -0.019290614 -12.5145 0 803200 -12.5145 -12.5145 -0.0053701469 0.0021461763 -0.010814822 -0.0074417946 -12.5145 0 803300 -12.5145 -12.5145 -0.00117081 0.00098770542 -0.0015790188 -0.0029211165 -12.5145 0 803328 -12.5145 -12.5145 -0.00024077282 -0.00062068648 -0.0012621826 0.0011605506 -12.5145 0 Loop time of 1.77535 on 1 procs for 636 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5142647422 -12.5145004536 -12.5145004536 Force two-norm initial, final = 0.0771496 6.03012e-06 Force max component initial, final = 0.0632873 4.13049e-06 Final line search alpha, max atom move = 1 4.13049e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6524 | 1.6524 | 1.6524 | 0.0 | 93.08 Neigh | 0.022597 | 0.022597 | 0.022597 | 0.0 | 1.27 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 0.85 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.03 Other | | 0.08443 | | | 4.76 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 803328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803328 -12.509677 -12.509677 7.3692158 -6.3671831 8.7276847 19.747146 -12.509677 0 803400 -12.509913 -12.509913 -0.1176594 -0.20119955 0.30383527 -0.45561391 -12.509913 0 803500 -12.509917 -12.509917 0.00714256 0.0047010244 0.01710081 -0.00037415456 -12.509917 0 803600 -12.509917 -12.509917 -0.015881191 -0.049627755 0.0024628175 -0.0004786352 -12.509917 0 803700 -12.509917 -12.509917 -0.00061900328 -0.000544033 -0.00055771207 -0.00075526477 -12.509917 0 803800 -12.509917 -12.509917 0.00025684013 0.00020611815 0.00022534808 0.00033905417 -12.509917 0 803879 -12.509917 -12.509917 7.0293003e-06 1.8397825e-05 1.3959663e-05 -1.1269587e-05 -12.509917 0 Loop time of 1.05311 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 = -12.5096771569 -12.5099173395 -12.5099173395 Force two-norm initial, final = 0.0749298 8.80159e-08 Force max component initial, final = 0.0646311 6.02372e-08 Final line search alpha, max atom move = 1 6.02372e-08 Iterations, force evaluations = 551 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99239 | 0.99239 | 0.99239 | 0.0 | 94.23 Neigh | 0.0070734 | 0.0070734 | 0.0070734 | 0.0 | 0.67 Comm | 0.012888 | 0.012888 | 0.012888 | 0.0 | 1.22 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.04011 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 803879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803879 -12.505638 -12.505638 7.588425 -4.8782144 7.0189515 20.624538 -12.505638 0 803900 -12.50582 -12.50582 -0.054124198 -0.66142144 -0.39951371 0.89856255 -12.50582 0 804000 -12.505851 -12.505851 -0.019707337 0.17850965 -0.050805164 -0.1868265 -12.505851 0 804100 -12.505851 -12.505851 -0.033763237 -0.038637165 0.00051680478 -0.063169351 -12.505851 0 804200 -12.505851 -12.505851 -0.006737806 -0.0072329497 0.010179206 -0.023159674 -12.505851 0 804300 -12.505851 -12.505851 0.0002357829 0.00028289864 0.00044130208 -1.6852022e-05 -12.505851 0 804400 -12.505851 -12.505851 -7.2402269e-07 -4.6157542e-07 1.9316889e-07 -1.9036616e-06 -12.505851 0 804422 -12.505851 -12.505851 2.8544828e-06 2.2455793e-06 3.9640637e-06 2.3538055e-06 -12.505851 0 Loop time of 1.11693 on 1 procs for 543 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 = -12.5056378464 -12.505850968 -12.505850968 Force two-norm initial, final = 0.0741191 2.67982e-08 Force max component initial, final = 0.0675185 1.29798e-08 Final line search alpha, max atom move = 1 1.29798e-08 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 94.19 Neigh | 0.0075848 | 0.0075848 | 0.0075848 | 0.0 | 0.68 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 1.22 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.05 Other | | 0.04308 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 804422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804422 -12.502491 -12.502491 4.8300839 -4.0354757 4.8276076 13.69812 -12.502491 0 804500 -12.502599 -12.502599 0.35222037 0.24002022 0.37432675 0.44231414 -12.502599 0 804600 -12.502603 -12.502603 0.045311525 0.24419206 -0.10729766 -0.00095982962 -12.502603 0 804700 -12.502604 -12.502604 -0.007567875 0.045711671 -0.033944918 -0.034470378 -12.502604 0 804800 -12.502606 -12.502606 -0.0086330458 -0.18938625 0.0050144602 0.15847265 -12.502606 0 804900 -12.502606 -12.502606 -0.02171003 -0.018120512 -0.013659603 -0.033349977 -12.502606 0 804961 -12.502606 -12.502606 6.1210436e-05 9.5402841e-05 0.00015580561 -6.7577145e-05 -12.502606 0 Loop time of 1.07286 on 1 procs for 539 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 = -12.5024906234 -12.502605779 -12.502605779 Force two-norm initial, final = 0.0502368 1.01341e-06 Force max component initial, final = 0.0448546 5.10254e-07 Final line search alpha, max atom move = 1 5.10254e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 94.60 Neigh | 0.0029736 | 0.0029736 | 0.0029736 | 0.0 | 0.28 Comm | 0.012826 | 0.012826 | 0.012826 | 0.0 | 1.20 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.04154 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 804961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804961 -12.50032 -12.50032 3.5072464 -2.2158367 3.3751877 9.3623883 -12.50032 0 805000 -12.500372 -12.500372 0.085337694 0.084052319 0.10858974 0.063371026 -12.500372 0 805100 -12.500374 -12.500374 -0.014473838 -0.010043045 0.057632161 -0.09101063 -12.500374 0 805200 -12.500374 -12.500374 -0.011923773 0.009993694 -0.016347483 -0.029417529 -12.500374 0 805300 -12.500374 -12.500374 -0.0063131007 -0.0092101417 -0.012577005 0.002847845 -12.500374 0 805400 -12.500374 -12.500374 0.00050015477 0.00098046464 0.0006785124 -0.00015851273 -12.500374 0 805500 -12.500374 -12.500374 -0.00043719029 -0.00016897386 2.983408e-05 -0.0011724311 -12.500374 0 805600 -12.500374 -12.500374 -0.00031106088 -0.00070649454 -0.00043518528 0.0002084972 -12.500374 0 805673 -12.500374 -12.500374 -1.654841e-06 -0.00012304321 1.7072899e-05 0.00010100579 -12.500374 0 Loop time of 1.44004 on 1 procs for 712 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 = -12.5003204376 -12.5003743677 -12.5003743677 Force two-norm initial, final = 0.0339878 1.05734e-06 Force max component initial, final = 0.0306622 4.03033e-07 Final line search alpha, max atom move = 1 4.03033e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 94.42 Neigh | 0.0046275 | 0.0046275 | 0.0046275 | 0.0 | 0.32 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 1.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.05598 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 805673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805673 -12.499201 -12.499201 1.7339956 -1.0044859 1.6440675 4.5624052 -12.499201 0 805700 -12.499212 -12.499212 0.16215691 0.23203015 0.22411997 0.030320602 -12.499212 0 805800 -12.499213 -12.499213 -0.082569591 -0.0062469974 -0.13332248 -0.1081393 -12.499213 0 805900 -12.499214 -12.499214 -0.028952875 -0.060079533 -0.0091177729 -0.017661319 -12.499214 0 806000 -12.499214 -12.499214 0.013195975 0.041044891 -0.020951683 0.019494718 -12.499214 0 806100 -12.499214 -12.499214 0.0017693586 0.005583943 0.0097548585 -0.010030726 -12.499214 0 806200 -12.499214 -12.499214 0.0023267648 0.0034486912 -0.0020140076 0.0055456107 -12.499214 0 806300 -12.499214 -12.499214 4.4182615e-06 -3.7013394e-05 8.8837577e-05 -3.8569398e-05 -12.499214 0 806323 -12.499214 -12.499214 -9.0982339e-06 3.6712303e-06 -0.00012459846 9.3632524e-05 -12.499214 0 Loop time of 1.1861 on 1 procs for 650 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 = -12.4992011089 -12.4992139152 -12.4992139152 Force two-norm initial, final = 0.0165057 5.28768e-07 Force max component initial, final = 0.0149438 4.08135e-07 Final line search alpha, max atom move = 1 4.08135e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 94.69 Neigh | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.13 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 1.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.04628 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 806323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806323 -12.499195 -12.499195 -0.084164248 0.12920743 -0.06776108 -0.31393909 -12.499195 0 806400 -12.499195 -12.499195 -0.00091697621 -0.0028372944 -0.0027269114 0.0028132771 -12.499195 0 806500 -12.499195 -12.499195 0.00015198835 2.469048e-06 5.522917e-05 0.00039826682 -12.499195 0 806600 -12.499195 -12.499195 0.0001339882 9.1937675e-05 9.169244e-05 0.00021833448 -12.499195 0 806664 -12.499195 -12.499195 8.7127417e-07 -1.7491443e-06 -1.273213e-06 5.6361797e-06 -12.499195 0 Loop time of 0.653079 on 1 procs for 341 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 = -12.4991948874 -12.4991949744 -12.4991949744 Force two-norm initial, final = 0.00116553 2.50729e-08 Force max component initial, final = 0.00102835 1.84621e-08 Final line search alpha, max atom move = 1 1.84621e-08 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62001 | 0.62001 | 0.62001 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076883 | 0.0076883 | 0.0076883 | 0.0 | 1.18 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.02496 | | | 3.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 806664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806664 -12.500308 -12.500308 -1.8596997 1.5724234 -2.0718804 -5.0796421 -12.500308 0 806700 -12.500327 -12.500327 0.031535448 0.070649613 0.013639538 0.010317193 -12.500327 0 806800 -12.500328 -12.500328 0.063134994 0.078503694 0.079459328 0.031441959 -12.500328 0 806900 -12.500328 -12.500328 -0.025227864 -0.023374237 -0.022457085 -0.029852271 -12.500328 0 807000 -12.500328 -12.500328 0.023916645 0.010487635 0.014655964 0.046606336 -12.500328 0 807100 -12.500328 -12.500328 0.0040268009 -0.0021254341 0.0091636275 0.0050422091 -12.500328 0 807200 -12.500328 -12.500328 -0.00232024 -0.0011740176 -0.0030825232 -0.002704179 -12.500328 0 807300 -12.500328 -12.500328 0.00070105147 -0.0015276538 0.00039335551 0.0032374527 -12.500328 0 807400 -12.500328 -12.500328 0.00074736032 0.0003516316 0.0014594009 0.00043104851 -12.500328 0 807500 -12.500328 -12.500328 -0.00024251816 -0.00036889433 -9.8310233e-05 -0.00026034992 -12.500328 0 807549 -12.500328 -12.500328 -4.4446273e-05 -3.0448139e-05 -3.6068936e-05 -6.6821743e-05 -12.500328 0 Loop time of 2.01096 on 1 procs for 885 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 = -12.5003083585 -12.500328019 -12.500328019 Force two-norm initial, final = 0.0190172 2.68306e-07 Force max component initial, final = 0.016639 2.18882e-07 Final line search alpha, max atom move = 1 2.18882e-07 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9006 | 1.9006 | 1.9006 | 0.0 | 94.51 Neigh | 0.0043128 | 0.0043128 | 0.0043128 | 0.0 | 0.21 Comm | 0.020938 | 0.020938 | 0.020938 | 0.0 | 1.04 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.05 Other | | 0.08402 | | | 4.18 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 807549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807549 -12.502536 -12.502536 -2.5229019 3.6544112 -2.671795 -8.551322 -12.502536 0 807600 -12.502587 -12.502587 -0.077501875 -0.63497654 -0.13626397 0.53873489 -12.502587 0 807700 -12.50259 -12.50259 0.10447467 0.21334461 -0.19185717 0.29193657 -12.50259 0 807800 -12.50259 -12.50259 -0.022050018 -0.038602243 0.0034735953 -0.031021407 -12.50259 0 807900 -12.50259 -12.50259 -0.0036046938 -0.0042024707 -0.0022612723 -0.0043503385 -12.50259 0 808000 -12.50259 -12.50259 0.0049224778 0.0049987747 0.0049673427 0.0048013159 -12.50259 0 808075 -12.50259 -12.50259 0.00057158442 0.00045058694 0.00052309558 0.00074107075 -12.50259 0 Loop time of 1.04435 on 1 procs for 526 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 = -12.5025359782 -12.5025901165 -12.5025901165 Force two-norm initial, final = 0.0323107 3.7456e-06 Force max component initial, final = 0.0280084 2.42732e-06 Final line search alpha, max atom move = 1 2.42732e-06 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97376 | 0.97376 | 0.97376 | 0.0 | 93.24 Neigh | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 0.27 Comm | 0.012668 | 0.012668 | 0.012668 | 0.0 | 1.21 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.05452 | | | 5.22 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 808075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808075 -12.505725 -12.505725 -4.6405229 4.028925 -4.6253692 -13.325124 -12.505725 0 808100 -12.505833 -12.505833 -1.4163607 -0.52715301 -4.0431473 0.32121816 -12.505833 0 808200 -12.505845 -12.505845 0.065335024 0.21070863 0.26036039 -0.27506396 -12.505845 0 808300 -12.505846 -12.505846 -0.0013575683 -0.0025334123 -0.0015867191 4.7426575e-05 -12.505846 0 808400 -12.505846 -12.505846 -0.00037823212 -0.00022026507 -0.0011509514 0.00023652017 -12.505846 0 808443 -12.505846 -12.505846 -4.044905e-05 -2.6214543e-05 -3.1338713e-05 -6.3793895e-05 -12.505846 0 Loop time of 0.683058 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5057252981 -12.5058455026 -12.5058455026 Force two-norm initial, final = 0.0488979 2.91369e-07 Force max component initial, final = 0.0436396 2.08933e-07 Final line search alpha, max atom move = 0.5 1.04466e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6428 | 0.6428 | 0.6428 | 0.0 | 94.11 Neigh | 0.0051312 | 0.0051312 | 0.0051312 | 0.0 | 0.75 Comm | 0.0089073 | 0.0089073 | 0.0089073 | 0.0 | 1.30 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.05 Other | | 0.02582 | | | 3.78 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 808443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808443 -12.509727 -12.509727 -5.4157294 5.485894 -6.2149363 -15.518146 -12.509727 0 808500 -12.509902 -12.509902 -0.013021819 -0.23887776 0.055064226 0.14474807 -12.509902 0 808600 -12.509907 -12.509907 0.14052995 0.26860449 -0.04701227 0.19999763 -12.509907 0 808700 -12.509907 -12.509907 0.10289213 -0.028476168 0.15241397 0.1847386 -12.509907 0 808800 -12.509907 -12.509907 0.018416075 -0.0013047523 -0.0045187532 0.061071732 -12.509907 0 808900 -12.509907 -12.509907 -0.011743049 -0.012703393 0.019630376 -0.042156128 -12.509907 0 809000 -12.509907 -12.509907 0.012372391 0.016424793 0.0089466258 0.011745755 -12.509907 0 809100 -12.509907 -12.509907 -0.0014409912 -0.0063738441 1.9050193e-05 0.0020318204 -12.509907 0 809200 -12.509907 -12.509907 0.00055518546 0.00033234026 -0.001219556 0.0025527722 -12.509907 0 809300 -12.509907 -12.509907 4.8712396e-05 -0.00024501577 -0.00044756599 0.00083871895 -12.509907 0 809400 -12.509907 -12.509907 -0.0010835475 -0.0015760986 -0.0016956011 2.105716e-05 -12.509907 0 809500 -12.509907 -12.509907 0.0081316898 0.0076269853 0.0081429789 0.0086251053 -12.509907 0 809600 -12.509907 -12.509907 5.9571008e-05 8.3544541e-06 3.5125555e-05 0.00013523302 -12.509907 0 809700 -12.509907 -12.509907 8.7242297e-07 6.2903465e-07 1.569129e-06 4.1910523e-07 -12.509907 0 809800 -12.509907 -12.509907 2.6452769e-08 6.4371309e-08 -1.2901694e-08 2.7888691e-08 -12.509907 0 809900 -12.509907 -12.509907 6.1431275e-10 6.7970223e-10 -2.7028255e-10 1.4335186e-09 -12.509907 0 809918 -12.509907 -12.509907 1.5310374e-09 -4.0670192e-10 3.7104838e-09 1.2893303e-09 -12.509907 0 Loop time of 3.092 on 1 procs for 1475 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 = -12.5097266398 -12.5099073432 -12.5099073432 Force two-norm initial, final = 0.0586718 1.30302e-11 Force max component initial, final = 0.0508132 1.2148e-11 Final line search alpha, max atom move = 1 1.2148e-11 Iterations, force evaluations = 1475 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.94 | 2.94 | 2.94 | 0.0 | 95.08 Neigh | 0.0066051 | 0.0066051 | 0.0066051 | 0.0 | 0.21 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 1.16 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.04 Other | | 0.1079 | | | 3.49 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 809918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809918 -12.514239 -12.514239 -7.3665606 4.7999352 -7.9875829 -18.912034 -12.514239 0 810000 -12.514474 -12.514474 0.034200759 -0.0054905685 0.079209564 0.028883281 -12.514474 0 810100 -12.514477 -12.514477 0.027045557 -0.040306096 -0.0075440302 0.1289868 -12.514477 0 810200 -12.514478 -12.514478 7.6941323e-05 0.0005517889 -0.00067300751 0.00035204258 -12.514478 0 810300 -12.514478 -12.514478 -0.00048482565 -0.0034360203 -0.0016484322 0.0036299756 -12.514478 0 810400 -12.514478 -12.514478 -0.00060270318 -0.00047106036 -0.00044917221 -0.00088787697 -12.514478 0 810500 -12.514478 -12.514478 3.0639293e-05 4.5533026e-05 3.6954309e-05 9.430543e-06 -12.514478 0 810600 -12.514478 -12.514478 6.9059539e-07 -1.5574055e-06 -3.4497285e-06 7.0789201e-06 -12.514478 0 810624 -12.514478 -12.514478 -2.9636721e-10 -1.4208205e-08 1.6881145e-08 -3.5620412e-09 -12.514478 0 Loop time of 1.38238 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.5142393579 -12.5144775205 -12.5144775205 Force two-norm initial, final = 0.0701533 1.27106e-09 Force max component initial, final = 0.0619128 3.22809e-10 Final line search alpha, max atom move = 0.5 1.61405e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 93.72 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 1.07 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 1.26 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.05364 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 810624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810624 -12.518657 -12.518657 -6.3851068 7.3092166 -9.2409552 -17.223582 -12.518657 0 810700 -12.518867 -12.518867 -0.27223914 -0.44111625 0.44419343 -0.8197946 -12.518867 0 810800 -12.518868 -12.518868 0.00013367369 -0.018618131 0.008332564 0.010686588 -12.518868 0 810900 -12.518868 -12.518868 5.096184e-05 0.0015412356 0.00055957838 -0.0019479285 -12.518868 0 810978 -12.518868 -12.518868 -1.8693305e-07 -5.1557989e-06 6.7602664e-06 -2.1652666e-06 -12.518868 0 Loop time of 0.786268 on 1 procs for 354 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 = -12.5186566094 -12.5188680052 -12.5188680052 Force two-norm initial, final = 0.0693347 2.21397e-07 Force max component initial, final = 0.0563708 4.69159e-08 Final line search alpha, max atom move = 1 4.69159e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74029 | 0.74029 | 0.74029 | 0.0 | 94.15 Neigh | 0.0038815 | 0.0038815 | 0.0038815 | 0.0 | 0.49 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 2.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.04 Other | | 0.02567 | | | 3.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 810978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810978 -12.522024 -12.522024 -4.772312 8.0188553 -9.3833471 -12.952444 -12.522024 0 811000 -12.522131 -12.522131 0.99777908 2.538837 2.7805113 -2.3260111 -12.522131 0 811100 -12.522142 -12.522142 -0.59429617 -0.12731234 -0.66506884 -0.99050735 -12.522142 0 811200 -12.522146 -12.522146 0.027010106 -0.13424295 0.36118429 -0.14591102 -12.522146 0 811300 -12.522146 -12.522146 0.059583075 0.044987597 0.0082704491 0.12549118 -12.522146 0 811400 -12.522147 -12.522147 0.048543688 0.03385106 0.02405993 0.087720075 -12.522147 0 811500 -12.522147 -12.522147 0.0039427831 0.023655463 0.020229297 -0.032056411 -12.522147 0 811600 -12.522147 -12.522147 -0.00028305632 -0.00039441555 -0.00033271304 -0.00012204035 -12.522147 0 811684 -12.522147 -12.522147 -9.6919471e-08 -1.5876453e-06 1.3140331e-06 -1.7146162e-08 -12.522147 0 Loop time of 1.49727 on 1 procs for 706 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5220237361 -12.5221465932 -12.5221465932 Force two-norm initial, final = 0.0592403 8.66911e-08 Force max component initial, final = 0.0423826 1.84964e-08 Final line search alpha, max atom move = 0.5 9.24818e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 94.50 Neigh | 0.0052075 | 0.0052075 | 0.0052075 | 0.0 | 0.35 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 1.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.06006 | | | 4.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 811684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811684 -12.523187 -12.523187 -1.5161263 9.9289835 -10.245821 -4.2315411 -12.523187 0 811700 -12.523206 -12.523206 0.011341957 -0.63368461 0.77771947 -0.11000899 -12.523206 0 811800 -12.523207 -12.523207 0.046324768 0.071337022 0.072569675 -0.0049323942 -12.523207 0 811900 -12.523207 -12.523207 -0.03364739 -0.0067949662 0.021029708 -0.11517691 -12.523207 0 812000 -12.523207 -12.523207 -0.024954772 -0.010922664 -0.025991803 -0.03794985 -12.523207 0 812100 -12.523207 -12.523207 -0.0031591285 -0.0053881669 -0.0028015442 -0.0012876744 -12.523207 0 812165 -12.523207 -12.523207 -0.00049786573 -0.00098093716 -0.00070162115 0.00018896113 -12.523207 0 Loop time of 1.02086 on 1 procs for 481 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.523186829 -12.5232074369 -12.5232074369 Force two-norm initial, final = 0.0487789 4.20468e-06 Force max component initial, final = 0.0335208 3.2083e-06 Final line search alpha, max atom move = 1 3.2083e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93468 | 0.93468 | 0.93468 | 0.0 | 91.56 Neigh | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.21 Comm | 0.011266 | 0.011266 | 0.011266 | 0.0 | 1.10 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.07227 | | | 7.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812165 -12.520969 -12.520969 3.3934823 10.655136 -9.4789255 9.004236 -12.520969 0 812200 -12.521027 -12.521027 -0.19494577 -0.78694757 0.23955626 -0.037445999 -12.521027 0 812300 -12.521029 -12.521029 -0.013904904 -0.013855534 0.0098984601 -0.037757637 -12.521029 0 812400 -12.521029 -12.521029 0.056173827 -0.027392011 0.060873333 0.13504016 -12.521029 0 812500 -12.521029 -12.521029 -0.013497485 -0.009355394 -0.050742673 0.019605613 -12.521029 0 812600 -12.521029 -12.521029 -0.017145858 -0.015046483 -0.014704364 -0.021686727 -12.521029 0 812700 -12.521029 -12.521029 -0.0019680997 -0.0064650817 -0.0058275503 0.006388333 -12.521029 0 812800 -12.521029 -12.521029 0.0010923272 0.00056067761 0.0006355744 0.0020807295 -12.521029 0 812874 -12.521029 -12.521029 -0.00037329272 1.2981501e-05 -0.00072705836 -0.00040580131 -12.521029 0 Loop time of 1.43644 on 1 procs for 709 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 = -12.520968936 -12.5210291463 -12.5210291463 Force two-norm initial, final = 0.055539 2.92069e-06 Force max component initial, final = 0.0348582 2.3794e-06 Final line search alpha, max atom move = 1 2.3794e-06 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 94.86 Neigh | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.10 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 1.17 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.05 Other | | 0.05484 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 812874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812874 -12.514962 -12.514962 9.1023706 10.379912 -7.8408353 24.768035 -12.514962 0 812900 -12.51531 -12.51531 0.47072475 0.71760298 0.35080222 0.34376906 -12.51531 0 813000 -12.515343 -12.515343 -0.17549318 0.22315536 0.39350828 -1.1431432 -12.515343 0 813100 -12.515344 -12.515344 0.040207424 0.046264895 -0.036977881 0.11133526 -12.515344 0 813200 -12.515344 -12.515344 0.02853834 0.11358714 0.027392086 -0.055364204 -12.515344 0 813300 -12.515344 -12.515344 0.0063262836 0.0017023316 -0.0065772469 0.023853766 -12.515344 0 813400 -12.515344 -12.515344 0.014054893 0.013020055 0.0076410613 0.021503563 -12.515344 0 813500 -12.515344 -12.515344 0.014041212 0.0053176558 0.016217574 0.020588405 -12.515344 0 813600 -12.515344 -12.515344 0.00056680606 0.0012588733 0.00069120082 -0.00024965594 -12.515344 0 813700 -12.515344 -12.515344 -0.00055679874 -0.00080088055 -0.00011576668 -0.000753749 -12.515344 0 813800 -12.515344 -12.515344 -0.00010614617 -0.00065608523 -0.00011006901 0.00044771572 -12.515344 0 813805 -12.515344 -12.515344 0.0001053822 3.2389779e-05 0.00023587143 4.7885383e-05 -12.515344 0 Loop time of 1.88263 on 1 procs for 931 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 = -12.5149621963 -12.5153444946 -12.5153444946 Force two-norm initial, final = 0.0931674 1.01515e-06 Force max component initial, final = 0.081037 7.72098e-07 Final line search alpha, max atom move = 1 7.72098e-07 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 93.62 Neigh | 0.012379 | 0.012379 | 0.012379 | 0.0 | 0.66 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 1.15 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.08494 | | | 4.51 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 813805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813805 -12.505918 -12.505918 14.839133 10.043414 -5.7493857 40.223369 -12.505918 0 813900 -12.506827 -12.506827 -0.058422477 -0.14765235 -0.063938776 0.036323698 -12.506827 0 814000 -12.506833 -12.506833 -0.056643375 -0.15540602 -0.012907799 -0.0016163086 -12.506833 0 814100 -12.506834 -12.506834 -0.095705773 -0.22508546 0.035276805 -0.097308669 -12.506834 0 814200 -12.506835 -12.506835 0.033967896 0.099172474 0.089435462 -0.086704249 -12.506835 0 814300 -12.506835 -12.506835 -0.0022044574 0.0052596701 0.0034867815 -0.015359824 -12.506835 0 814400 -12.506835 -12.506835 -0.0054903087 -0.00063066538 -0.0043928956 -0.011447365 -12.506835 0 814500 -12.506835 -12.506835 -0.0043761668 -0.0048033715 -0.004249531 -0.004075598 -12.506835 0 814600 -12.506835 -12.506835 -0.00058099462 -0.0004538353 -0.0014512826 0.000162134 -12.506835 0 814700 -12.506835 -12.506835 -0.00019000591 0.00033198823 0.00025442278 -0.0011564288 -12.506835 0 814800 -12.506835 -12.506835 0.00032735899 0.00040719079 0.00017962863 0.00039525755 -12.506835 0 814862 -12.506835 -12.506835 1.8802883e-07 -8.7823587e-07 9.8824048e-07 4.5408188e-07 -12.506835 0 Loop time of 2.03661 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5059177059 -12.5068352632 -12.5068352632 Force two-norm initial, final = 0.139712 1.26355e-07 Force max component initial, final = 0.131641 2.86196e-08 Final line search alpha, max atom move = 0.5 1.43098e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9232 | 1.9232 | 1.9232 | 0.0 | 94.43 Neigh | 0.0088608 | 0.0088608 | 0.0088608 | 0.0 | 0.44 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 1.22 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.05 Other | | 0.07859 | | | 3.86 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 814862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814862 -12.495451 -12.495451 17.642399 6.3162357 -2.6868923 49.297854 -12.495451 0 814900 -12.496722 -12.496722 -2.292225 -1.8325408 -1.9743985 -3.0697357 -12.496722 0 815000 -12.496811 -12.496811 -0.17262069 -0.26987857 -0.21929568 -0.02868782 -12.496811 0 815100 -12.496812 -12.496812 -0.044687445 0.070117068 0.019891159 -0.22407056 -12.496812 0 815200 -12.496812 -12.496812 0.097899586 0.16978882 0.18542666 -0.061516726 -12.496812 0 815300 -12.496812 -12.496812 -0.012456413 -0.010467233 -0.011081973 -0.015820032 -12.496812 0 815400 -12.496812 -12.496812 0.00054839454 0.0039741338 0.0035760349 -0.0059049851 -12.496812 0 815500 -12.496812 -12.496812 0.00012887562 0.000115712 0.00013048647 0.00014042839 -12.496812 0 815600 -12.496812 -12.496812 -1.4298417e-05 3.2568483e-06 -3.1874042e-05 -1.4278059e-05 -12.496812 0 815700 -12.496812 -12.496812 -4.3068681e-06 -1.5423486e-05 6.183504e-06 -3.6806223e-06 -12.496812 0 815712 -12.496812 -12.496812 -7.2611885e-06 -1.6823117e-05 4.4100227e-07 -5.4014507e-06 -12.496812 0 Loop time of 1.67786 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4954512404 -12.4968123041 -12.4968123041 Force two-norm initial, final = 0.166446 5.83603e-08 Force max component initial, final = 0.161413 5.51191e-08 Final line search alpha, max atom move = 1 5.51191e-08 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 93.95 Neigh | 0.015305 | 0.015305 | 0.015305 | 0.0 | 0.91 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 1.25 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.05 Other | | 0.0644 | | | 3.84 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 37 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 : 815712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815712 -12.484809 -12.484809 17.424266 2.4661036 -2.7240884 52.530783 -12.484809 0 815800 -12.486276 -12.486276 -0.45959796 -0.087920337 -0.79334649 -0.49752705 -12.486276 0 815900 -12.486294 -12.486294 0.10409721 0.458933 0.11611981 -0.26276118 -12.486294 0 816000 -12.486295 -12.486295 0.0015145004 0.10001708 -0.064677534 -0.030796045 -12.486295 0 816100 -12.486295 -12.486295 0.02213084 -0.027012973 0.031003348 0.062402145 -12.486295 0 816200 -12.486295 -12.486295 0.00089576672 0.0013937285 0.00084470016 0.00044887151 -12.486295 0 816300 -12.486295 -12.486295 -6.7366343e-06 -6.4724793e-06 1.1233783e-06 -1.4860802e-05 -12.486295 0 816400 -12.486295 -12.486295 -8.3143964e-06 -5.2133916e-06 -1.9985364e-05 2.5556639e-07 -12.486295 0 816414 -12.486295 -12.486295 6.3889737e-07 7.3756192e-07 6.4261271e-07 5.3651748e-07 -12.486295 0 Loop time of 1.41081 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.484809428 -12.4862946527 -12.4862946527 Force two-norm initial, final = 0.176221 6.54566e-09 Force max component initial, final = 0.172098 2.41805e-09 Final line search alpha, max atom move = 1 2.41805e-09 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3178 | 1.3178 | 1.3178 | 0.0 | 93.40 Neigh | 0.019255 | 0.019255 | 0.019255 | 0.0 | 1.36 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 1.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.05452 | | | 3.86 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 816414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816414 -12.474687 -12.474687 18.432692 1.466754 -0.70320267 54.534526 -12.474687 0 816500 -12.47618 -12.47618 -0.24545392 -0.42441945 -0.23445819 -0.077484119 -12.47618 0 816600 -12.476193 -12.476193 -0.14207031 -0.31450635 0.16192693 -0.27363152 -12.476193 0 816700 -12.476194 -12.476194 -0.097404928 -0.05872266 -0.055054651 -0.17843747 -12.476194 0 816800 -12.476195 -12.476195 0.052113659 0.0084680593 0.093594215 0.054278703 -12.476195 0 816900 -12.476195 -12.476195 -0.021081355 -0.024883584 -0.05713966 0.018779179 -12.476195 0 817000 -12.476195 -12.476195 0.029450527 -0.016350798 0.065112416 0.039589962 -12.476195 0 817100 -12.476195 -12.476195 0.018371786 -0.0017503238 0.030051197 0.026814485 -12.476195 0 817200 -12.476195 -12.476195 0.0091200373 0.011954801 -0.00024313865 0.01564845 -12.476195 0 817300 -12.476195 -12.476195 -0.0029802374 -0.0003796108 -0.0033731707 -0.0051879308 -12.476195 0 817400 -12.476195 -12.476195 0.0011217817 0.0012810374 0.00040429512 0.0016800126 -12.476195 0 817500 -12.476195 -12.476195 4.1350831e-05 8.3307301e-05 3.1338069e-05 9.4071246e-06 -12.476195 0 817588 -12.476195 -12.476195 3.0385331e-07 5.690183e-07 1.6298517e-06 -1.28731e-06 -12.476195 0 Loop time of 2.43267 on 1 procs for 1174 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 = -12.4746867647 -12.4761948152 -12.4761948152 Force two-norm initial, final = 0.182381 8.03065e-09 Force max component initial, final = 0.178766 5.34585e-09 Final line search alpha, max atom move = 1 5.34585e-09 Iterations, force evaluations = 1174 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2858 | 2.2858 | 2.2858 | 0.0 | 93.96 Neigh | 0.015686 | 0.015686 | 0.015686 | 0.0 | 0.64 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 1.14 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Other | | 0.102 | | | 4.19 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 817588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817588 -12.465714 -12.465714 16.657115 0.24055931 -0.77617318 50.50696 -12.465714 0 817600 -12.466768 -12.466768 -2.0201123 -2.180537 -2.0503422 -1.8294577 -12.466768 0 817700 -12.467011 -12.467011 -0.32722565 -2.742692 1.2236732 0.53734188 -12.467011 0 817800 -12.467015 -12.467015 -0.029389687 -0.011822259 -0.040144788 -0.036202014 -12.467015 0 817900 -12.467015 -12.467015 -0.0092693283 0.005787894 -0.022117782 -0.011478097 -12.467015 0 818000 -12.467015 -12.467015 0.0092800779 0.010935726 0.010347541 0.0065569676 -12.467015 0 818100 -12.467015 -12.467015 -0.0058884211 -0.0057922002 -0.0059188337 -0.0059542293 -12.467015 0 818200 -12.467015 -12.467015 0.001225847 0.0010224853 0.0010438318 0.001611224 -12.467015 0 818258 -12.467015 -12.467015 -0.0001017007 -9.9818471e-05 -0.00010563681 -9.9646805e-05 -12.467015 0 Loop time of 1.85723 on 1 procs for 670 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 = -12.465714188 -12.4670153645 -12.4670153645 Force two-norm initial, final = 0.16894 6.8008e-07 Force max component initial, final = 0.16567 3.46693e-07 Final line search alpha, max atom move = 1 3.46693e-07 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7603 | 1.7603 | 1.7603 | 0.0 | 94.78 Neigh | 0.012623 | 0.012623 | 0.012623 | 0.0 | 0.68 Comm | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.06687 | | | 3.60 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 818258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818258 -12.457854 -12.457854 14.141048 -1.72787 -0.62038114 44.771396 -12.457854 0 818300 -12.458854 -12.458854 8.534003 8.3570608 15.279882 1.9650661 -12.458854 0 818400 -12.458909 -12.458909 0.076688455 0.238865 0.047095925 -0.055895558 -12.458909 0 818500 -12.458909 -12.458909 0.0095109819 0.019071815 -0.035478442 0.044939572 -12.458909 0 818600 -12.458909 -12.458909 -0.013988734 -0.024464125 -0.01070822 -0.0067938586 -12.458909 0 818700 -12.458909 -12.458909 -0.0020512923 -0.0059702095 0.00012207182 -0.0003057391 -12.458909 0 818800 -12.458909 -12.458909 -0.00016426147 -7.5338165e-05 -0.00061869383 0.00020124757 -12.458909 0 818900 -12.458909 -12.458909 -2.0342271e-06 -3.0408176e-06 -4.9745885e-06 1.9127248e-06 -12.458909 0 818969 -12.458909 -12.458909 -2.5317775e-09 1.5457982e-06 -4.7495989e-07 -1.0784337e-06 -12.458909 0 Loop time of 1.367 on 1 procs for 711 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4578539259 -12.4589094233 -12.4589094233 Force two-norm initial, final = 0.149946 7.51044e-09 Force max component initial, final = 0.146945 5.07675e-09 Final line search alpha, max atom move = 0.5 2.53838e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 94.31 Neigh | 0.0081692 | 0.0081692 | 0.0081692 | 0.0 | 0.60 Comm | 0.016774 | 0.016774 | 0.016774 | 0.0 | 1.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.0521 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 818969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818969 -12.458278 -12.458278 0.34629736 -0.4289465 -0.73982154 2.2076601 -12.458278 0 819000 -12.458282 -12.458282 0.020073594 -0.022860245 0.088092279 -0.0050112521 -12.458282 0 819100 -12.458282 -12.458282 -0.01188926 0.0025572348 -0.015424662 -0.022800354 -12.458282 0 819200 -12.458282 -12.458282 -0.001250226 0.0011073015 -0.0012009278 -0.0036570517 -12.458282 0 819300 -12.458282 -12.458282 -0.00021208622 -0.0015687472 0.0017128638 -0.00078037531 -12.458282 0 819400 -12.458282 -12.458282 0.00023255535 0.00021368491 -0.00017972724 0.00066370838 -12.458282 0 819500 -12.458282 -12.458282 -0.00038636542 -0.00034800663 -0.00054567159 -0.00026541804 -12.458282 0 819600 -12.458282 -12.458282 -5.4743665e-06 2.8021528e-05 1.2042741e-05 -5.6487369e-05 -12.458282 0 819675 -12.458282 -12.458282 -5.1399898e-10 1.1263186e-07 -8.544788e-08 -2.8725977e-08 -12.458282 0 Loop time of 1.50602 on 1 procs for 706 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4582778592 -12.4582820505 -12.4582820505 Force two-norm initial, final = 0.0079958 1.31269e-09 Force max component initial, final = 0.00724985 3.69888e-10 Final line search alpha, max atom move = 0.5 1.84944e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4173 | 1.4173 | 1.4173 | 0.0 | 94.11 Neigh | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Comm | 0.030159 | 0.030159 | 0.030159 | 0.0 | 2.00 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.05 Other | | 0.05669 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 819675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819675 -12.450482 -12.450482 12.85526 -1.6285413 -0.13219397 40.326516 -12.450482 0 819700 -12.451232 -12.451232 1.9908921 3.1052523 3.2383079 -0.37088378 -12.451232 0 819800 -12.451301 -12.451301 0.38666869 0.51179411 0.80268433 -0.15447236 -12.451301 0 819900 -12.451305 -12.451305 -0.20626277 -0.1097871 -0.55116733 0.042166102 -12.451305 0 820000 -12.451307 -12.451307 -0.048626239 -0.28780368 0.40244109 -0.26051612 -12.451307 0 820100 -12.45131 -12.45131 -0.06620609 0.055722672 -0.10893401 -0.14540693 -12.45131 0 820200 -12.45131 -12.45131 -0.0099297421 -0.038302362 -0.022875394 0.03138853 -12.45131 0 820300 -12.45131 -12.45131 -0.031669741 -0.029078368 -0.046426822 -0.019504033 -12.45131 0 820400 -12.45131 -12.45131 0.0047612459 -0.0022755497 -0.00062809404 0.017187382 -12.45131 0 820500 -12.45131 -12.45131 0.00036046277 0.001035457 -0.0011902788 0.0012362101 -12.45131 0 820600 -12.45131 -12.45131 0.00040722028 0.0011980969 -0.00013290527 0.00015646918 -12.45131 0 820662 -12.45131 -12.45131 2.179908e-05 6.7221404e-06 9.9496913e-05 -4.0821815e-05 -12.45131 0 Loop time of 2.26569 on 1 procs for 987 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 = -12.4504822035 -12.4513097671 -12.4513097671 Force two-norm initial, final = 0.134981 3.68323e-07 Force max component initial, final = 0.132433 3.26897e-07 Final line search alpha, max atom move = 1 3.26897e-07 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1385 | 2.1385 | 2.1385 | 0.0 | 94.39 Neigh | 0.017287 | 0.017287 | 0.017287 | 0.0 | 0.76 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 1.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.04 Other | | 0.08258 | | | 3.64 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 820662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820662 -12.44483 -12.44483 10.83387 -1.8846002 -0.015238873 34.40145 -12.44483 0 820700 -12.445397 -12.445397 -5.5716186 -0.89731181 -7.6915659 -8.125978 -12.445397 0 820800 -12.44543 -12.44543 -0.79336102 -0.96668522 -0.70236689 -0.71103095 -12.44543 0 820900 -12.445432 -12.445432 0.12285751 0.15254145 0.38939412 -0.17336304 -12.445432 0 821000 -12.445436 -12.445436 -0.016812506 -0.018321788 0.0048865148 -0.037002244 -12.445436 0 821100 -12.445437 -12.445437 0.0040870815 0.0019775537 0.0086123958 0.001671295 -12.445437 0 821200 -12.445437 -12.445437 0.0027662948 -0.00088358099 0.015114609 -0.0059321438 -12.445437 0 821300 -12.445437 -12.445437 0.0025621459 0.0007631943 0.0056972424 0.0012260011 -12.445437 0 821400 -12.445437 -12.445437 -4.8901032e-05 0.00026411278 -0.00026797064 -0.00014284523 -12.445437 0 821500 -12.445437 -12.445437 0.00010694778 -3.6528843e-05 0.00027317846 8.4193736e-05 -12.445437 0 821600 -12.445437 -12.445437 6.2437625e-06 1.9832501e-05 -4.396664e-06 3.2954507e-06 -12.445437 0 821700 -12.445437 -12.445437 1.702833e-07 -2.8069167e-06 4.6774244e-06 -1.3596577e-06 -12.445437 0 821726 -12.445437 -12.445437 -7.5954107e-07 -4.6111027e-07 -1.6713113e-06 -1.4620162e-07 -12.445437 0 Loop time of 2.80639 on 1 procs for 1064 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4448295356 -12.44543672 -12.44543672 Force two-norm initial, final = 0.11523 6.21845e-09 Force max component initial, final = 0.113032 5.49357e-09 Final line search alpha, max atom move = 0.5 2.74678e-09 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6729 | 2.6729 | 2.6729 | 0.0 | 95.24 Neigh | 0.0085022 | 0.0085022 | 0.0085022 | 0.0 | 0.30 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 1.44 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.04 Other | | 0.08334 | | | 2.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 821726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821726 -12.440192 -12.440192 8.8866682 -1.8809377 0.037629839 28.503312 -12.440192 0 821800 -12.44061 -12.44061 -0.31585047 0.048077079 -1.0855819 0.089953378 -12.44061 0 821900 -12.440613 -12.440613 -0.23224038 -0.37721375 -0.2363942 -0.083113204 -12.440613 0 822000 -12.440613 -12.440613 0.0017596966 0.00078785281 0.0012162038 0.0032750331 -12.440613 0 822100 -12.440613 -12.440613 1.1310637e-05 -3.8797314e-05 4.1032798e-05 3.1696428e-05 -12.440613 0 822118 -12.440613 -12.440613 -1.061262e-05 1.0929089e-05 -2.8523758e-06 -3.9914572e-05 -12.440613 0 Loop time of 0.816456 on 1 procs for 392 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4401916036 -12.4406131231 -12.4406131231 Force two-norm initial, final = 0.0955422 1.662e-07 Force max component initial, final = 0.0936943 1.31205e-07 Final line search alpha, max atom move = 0.5 6.56025e-08 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76377 | 0.76377 | 0.76377 | 0.0 | 93.55 Neigh | 0.011024 | 0.011024 | 0.011024 | 0.0 | 1.35 Comm | 0.010286 | 0.010286 | 0.010286 | 0.0 | 1.26 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.05 Other | | 0.03091 | | | 3.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 822118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822118 -12.436507 -12.436507 7.0416678 -1.6962031 0.053401887 22.767805 -12.436507 0 822200 -12.436775 -12.436775 -0.96747693 -0.94971785 -0.98620542 -0.96650753 -12.436775 0 822300 -12.436779 -12.436779 0.002816649 0.078360682 0.011647129 -0.081557864 -12.436779 0 822400 -12.436779 -12.436779 -0.0032157322 -0.02434388 0.027593576 -0.012896893 -12.436779 0 822500 -12.436779 -12.436779 -5.2718454e-05 -0.00024786817 0.00026777248 -0.00017805967 -12.436779 0 822600 -12.436779 -12.436779 3.2778557e-05 0.00052611768 -0.00051388114 8.6099131e-05 -12.436779 0 822692 -12.436779 -12.436779 -1.7499375e-05 -8.2197548e-05 5.4246646e-05 -2.4547224e-05 -12.436779 0 Loop time of 1.26197 on 1 procs for 574 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.436506712 -12.4367792643 -12.4367792643 Force two-norm initial, final = 0.076366 3.59974e-07 Force max component initial, final = 0.074869 2.70386e-07 Final line search alpha, max atom move = 1 2.70386e-07 Iterations, force evaluations = 574 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1825 | 1.1825 | 1.1825 | 0.0 | 93.70 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 1.46 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 1.15 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.04 Other | | 0.04589 | | | 3.64 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 822692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822692 -12.43372 -12.43372 5.3019275 -1.3906095 0.048109646 17.248282 -12.43372 0 822700 -12.433824 -12.433824 1.335515 2.628583 2.5062739 -1.128312 -12.433824 0 822800 -12.433877 -12.433877 -0.058869474 -0.044665851 0.17632523 -0.3082678 -12.433877 0 822900 -12.433878 -12.433878 -0.061230199 -0.13791636 0.080322564 -0.1260968 -12.433878 0 823000 -12.433878 -12.433878 -0.019230916 0.005991842 0.03565535 -0.09933994 -12.433878 0 823100 -12.433878 -12.433878 -0.0034806306 0.00095340336 -0.012571746 0.001176451 -12.433878 0 823200 -12.433878 -12.433878 0.0011565932 0.00067764609 0.0037103785 -0.00091824517 -12.433878 0 823300 -12.433878 -12.433878 -0.0026157194 -0.0050027852 -0.014120874 0.011276501 -12.433878 0 823400 -12.433878 -12.433878 -0.0073599171 -0.0067448262 -0.0065887005 -0.0087462246 -12.433878 0 823500 -12.433878 -12.433878 -0.0010892889 -0.00044012154 -0.0012906734 -0.0015370717 -12.433878 0 823600 -12.433878 -12.433878 -2.5615183e-05 -1.9878089e-05 -3.1969802e-05 -2.4997658e-05 -12.433878 0 823700 -12.433878 -12.433878 -1.567882e-05 -2.5354973e-05 -1.2932637e-05 -8.7488514e-06 -12.433878 0 823749 -12.433878 -12.433878 -1.4159858e-09 -2.7623925e-08 9.4349274e-10 2.2432475e-08 -12.433878 0 Loop time of 2.2969 on 1 procs for 1057 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 = -12.433719565 -12.4338783254 -12.4338783254 Force two-norm initial, final = 0.0578829 7.15493e-09 Force max component initial, final = 0.0567362 1.36337e-09 Final line search alpha, max atom move = 0.5 6.81683e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1625 | 2.1625 | 2.1625 | 0.0 | 94.15 Neigh | 0.0060232 | 0.0060232 | 0.0060232 | 0.0 | 0.26 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 1.13 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.04 Other | | 0.1011 | | | 4.40 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 823749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823749 -12.431785 -12.431785 3.6580637 -1.0090847 0.031111025 11.952165 -12.431785 0 823800 -12.431861 -12.431861 -0.042967328 -0.10583148 0.226825 -0.24989551 -12.431861 0 823900 -12.431863 -12.431863 0.0048993243 -0.031986596 -0.0098711312 0.0565557 -12.431863 0 824000 -12.431863 -12.431863 0.0051230728 -0.0028523318 -0.0088006153 0.027022165 -12.431863 0 824100 -12.431863 -12.431863 0.00077735447 0.0014310322 0.0015526443 -0.00065161314 -12.431863 0 824200 -12.431863 -12.431863 0.00026304001 0.0013427184 -0.00061553945 6.194112e-05 -12.431863 0 824274 -12.431863 -12.431863 5.1663695e-05 6.1503934e-05 1.7452068e-06 9.1741944e-05 -12.431863 0 Loop time of 2.15193 on 1 procs for 525 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 = -12.4317854667 -12.4318629272 -12.4318629272 Force two-norm initial, final = 0.0401241 3.76345e-07 Force max component initial, final = 0.0393246 3.01847e-07 Final line search alpha, max atom move = 1 3.01847e-07 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0064 | 2.0064 | 2.0064 | 0.0 | 93.24 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 0.59 Comm | 0.037051 | 0.037051 | 0.037051 | 0.0 | 1.72 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.03 Other | | 0.09526 | | | 4.43 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 824274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824274 -12.430672 -12.430672 2.0949852 -0.58612203 0.0081651993 6.8629125 -12.430672 0 824300 -12.430696 -12.430696 -0.058174022 -0.075819711 -0.038999747 -0.059702609 -12.430696 0 824400 -12.430698 -12.430698 0.00014164032 -0.0040307018 -0.0014739299 0.0059295526 -12.430698 0 824500 -12.430698 -12.430698 4.5723676e-05 0.0017058818 -0.004992022 0.0034233112 -12.430698 0 824600 -12.430698 -12.430698 7.2814592e-05 -8.1574024e-05 0.00037238815 -7.2370346e-05 -12.430698 0 824700 -12.430698 -12.430698 -8.5042432e-06 -1.3145321e-05 -1.2794369e-05 4.2696077e-07 -12.430698 0 824800 -12.430698 -12.430698 -8.19736e-08 8.0906467e-08 2.3061065e-07 -5.5743792e-07 -12.430698 0 824900 -12.430698 -12.430698 -7.17579e-08 -1.3077671e-07 -9.5954172e-08 1.1457183e-08 -12.430698 0 825000 -12.430698 -12.430698 2.819781e-10 -7.0180233e-11 8.8821445e-10 2.7900099e-11 -12.430698 0 825003 -12.430698 -12.430698 1.018899e-10 4.5494456e-11 2.6369164e-10 -3.5164023e-12 -12.430698 0 Loop time of 1.47936 on 1 procs for 729 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4306723171 -12.4306982909 -12.4306982909 Force two-norm initial, final = 0.0230419 1.50925e-12 Force max component initial, final = 0.0225839 8.67812e-13 Final line search alpha, max atom move = 1 8.67812e-13 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 92.99 Neigh | 0.0025859 | 0.0025859 | 0.0025859 | 0.0 | 0.17 Comm | 0.029282 | 0.029282 | 0.029282 | 0.0 | 1.98 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.07092 | | | 4.79 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 825003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825003 -12.430362 -12.430362 0.59529735 -0.14862955 -0.017470039 1.9519916 -12.430362 0 825100 -12.430364 -12.430364 0.023854435 -0.020509599 0.017145338 0.074927565 -12.430364 0 825200 -12.430364 -12.430364 -0.0001857258 0.00016040211 -0.0030503212 0.0023327417 -12.430364 0 825300 -12.430364 -12.430364 -0.00025990165 -0.00015041679 -0.00027713706 -0.0003521511 -12.430364 0 825400 -12.430364 -12.430364 -0.00012195968 -7.8356515e-05 -0.00016327631 -0.00012424622 -12.430364 0 825467 -12.430364 -12.430364 -3.9873758e-05 -1.8733467e-05 -0.00010922244 8.334632e-06 -12.430364 0 Loop time of 1.09212 on 1 procs for 464 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 = -12.4303615169 -12.4303636555 -12.4303636555 Force two-norm initial, final = 0.00654943 3.81888e-07 Force max component initial, final = 0.00642408 3.59465e-07 Final line search alpha, max atom move = 1 3.59465e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99263 | 0.99263 | 0.99263 | 0.0 | 90.89 Neigh | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.09 Comm | 0.05165 | 0.05165 | 0.05165 | 0.0 | 4.73 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.04 Other | | 0.04629 | | | 4.24 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 825467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825467 -12.430848 -12.430848 -0.85846187 0.28146435 -0.043765245 -2.8130847 -12.430848 0 825500 -12.430853 -12.430853 -0.083215625 -0.25916937 0.22968207 -0.22015957 -12.430853 0 825600 -12.430853 -12.430853 0.026820519 0.040068447 0.023425585 0.016967526 -12.430853 0 825700 -12.430853 -12.430853 0.0049729634 0.021258989 -0.017846066 0.011505967 -12.430853 0 825800 -12.430853 -12.430853 -0.0052037198 -0.0017195576 -0.0090448982 -0.0048467037 -12.430853 0 825900 -12.430853 -12.430853 -2.2542568e-06 1.3066656e-05 0.00011719031 -0.00013701973 -12.430853 0 826000 -12.430853 -12.430853 -6.8313666e-07 7.7154092e-07 2.4587853e-07 -3.0668294e-06 -12.430853 0 826083 -12.430853 -12.430853 -1.393034e-07 -1.3969188e-07 -1.4513406e-07 -1.3308427e-07 -12.430853 0 Loop time of 1.31342 on 1 procs for 616 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 = -12.4308483124 -12.4308528364 -12.4308528364 Force two-norm initial, final = 0.0094585 9.49131e-10 Force max component initial, final = 0.00925823 4.77638e-10 Final line search alpha, max atom move = 1 4.77638e-10 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 93.81 Neigh | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.08 Comm | 0.033913 | 0.033913 | 0.033913 | 0.0 | 2.58 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.04568 | | | 3.48 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 826083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826083 -12.432142 -12.432142 -2.2831519 0.68450122 -0.068661027 -7.465296 -12.432142 0 826100 -12.432169 -12.432169 0.24905065 2.0814075 -1.2925472 -0.041708359 -12.432169 0 826200 -12.432174 -12.432174 0.18285567 0.35271158 0.057445155 0.13841028 -12.432174 0 826300 -12.432174 -12.432174 -0.029373745 0.066072248 -0.043758692 -0.11043479 -12.432174 0 826400 -12.432174 -12.432174 -0.050874711 -0.088559464 -0.021393736 -0.042670934 -12.432174 0 826500 -12.432174 -12.432174 0.0016539377 0.0021548272 0.0082279897 -0.0054210039 -12.432174 0 826600 -12.432174 -12.432174 -0.0010652475 0.0021299984 -0.0040108662 -0.0013148747 -12.432174 0 826700 -12.432174 -12.432174 -0.0036697374 -0.0027398266 -0.002226627 -0.0060427588 -12.432174 0 826792 -12.432174 -12.432174 -1.3355675e-05 0.0006484805 -0.00076177424 7.3226719e-05 -12.432174 0 Loop time of 1.45012 on 1 procs for 709 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 = -12.4321418714 -12.4321743467 -12.4321743467 Force two-norm initial, final = 0.0250794 3.83346e-06 Force max component initial, final = 0.0245682 2.50674e-06 Final line search alpha, max atom move = 1 2.50674e-06 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 94.89 Neigh | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.17 Comm | 0.016738 | 0.016738 | 0.016738 | 0.0 | 1.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.05417 | | | 3.74 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: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 826792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826792 -12.434265 -12.434265 -3.6945498 1.041904 -0.091245387 -12.034308 -12.434265 0 826800 -12.434322 -12.434322 0.51528381 0.29433063 -0.19595818 1.447479 -12.434322 0 826900 -12.434351 -12.434351 -0.091517635 -0.07533119 -0.049814824 -0.14940689 -12.434351 0 827000 -12.434351 -12.434351 0.037310146 0.062681073 0.049344801 -9.5436562e-05 -12.434351 0 827100 -12.434351 -12.434351 0.0020799413 0.0016627361 0.0012143958 0.0033626919 -12.434351 0 827200 -12.434351 -12.434351 0.00047229012 0.0020484055 0.00078675147 -0.0014182866 -12.434351 0 827300 -12.434351 -12.434351 0.0016990198 0.0034609499 0.0031802262 -0.0015441167 -12.434351 0 827400 -12.434351 -12.434351 0.00093139664 0.0011686533 0.0024746337 -0.0008490971 -12.434351 0 827493 -12.434351 -12.434351 0.00022073216 0.00021977516 8.9150907e-05 0.00035327041 -12.434351 0 Loop time of 1.47976 on 1 procs for 701 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 = -12.434265143 -12.4343511923 -12.4343511923 Force two-norm initial, final = 0.0404097 1.40475e-06 Force max component initial, final = 0.0396004 1.16248e-06 Final line search alpha, max atom move = 1 1.16248e-06 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.39 | 1.39 | 1.39 | 0.0 | 93.93 Neigh | 0.0045993 | 0.0045993 | 0.0045993 | 0.0 | 0.31 Comm | 0.030031 | 0.030031 | 0.030031 | 0.0 | 2.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.0543 | | | 3.67 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 827493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827493 -12.437254 -12.437254 -5.1057805 1.3313389 -0.10605492 -16.542626 -12.437254 0 827500 -12.437364 -12.437364 -0.35503588 -0.66024118 -0.72880696 0.32394052 -12.437364 0 827600 -12.43742 -12.43742 -0.14185783 -0.12786382 -0.091039421 -0.20667026 -12.43742 0 827700 -12.43742 -12.43742 0.00024400702 0.00038594916 -0.033317607 0.033663679 -12.43742 0 827800 -12.43742 -12.43742 0.027501916 0.037009087 0.03637969 0.0091169704 -12.43742 0 827900 -12.43742 -12.43742 0.0076273906 0.008474557 0.008330588 0.0060770269 -12.43742 0 828000 -12.43742 -12.43742 -0.0010665896 -0.0033113181 -0.0032548917 0.0033664409 -12.43742 0 828100 -12.43742 -12.43742 -0.0025239915 -0.00087477811 -0.00091146268 -0.0057857337 -12.43742 0 828200 -12.43742 -12.43742 -9.1780029e-05 0.0017122108 0.0017258871 -0.003713438 -12.43742 0 828300 -12.43742 -12.43742 0.00052065523 0.00019214889 0.0010669639 0.00030285295 -12.43742 0 828393 -12.43742 -12.43742 -3.3617762e-05 0.00036501252 -0.00023908343 -0.00022678238 -12.43742 0 Loop time of 1.71934 on 1 procs for 900 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 = -12.4372541797 -12.4374201753 -12.4374201753 Force two-norm initial, final = 0.0555184 1.68565e-06 Force max component initial, final = 0.0544258 1.20058e-06 Final line search alpha, max atom move = 1 1.20058e-06 Iterations, force evaluations = 900 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6265 | 1.6265 | 1.6265 | 0.0 | 94.60 Neigh | 0.0056458 | 0.0056458 | 0.0056458 | 0.0 | 0.33 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 1.25 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.05 Other | | 0.0647 | | | 3.76 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 828393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828393 -12.441157 -12.441157 -6.5277865 1.5305186 -0.1110033 -21.002875 -12.441157 0 828400 -12.441337 -12.441337 -0.46430627 -0.80547 -0.87139244 0.28394362 -12.441337 0 828500 -12.441416 -12.441416 -0.23624666 -0.47523276 0.44696465 -0.68047186 -12.441416 0 828600 -12.441425 -12.441425 -0.24345256 -0.1419715 -0.79860609 0.21021991 -12.441425 0 828700 -12.441428 -12.441428 0.24287726 0.26996997 0.40431669 0.054345114 -12.441428 0 828800 -12.44143 -12.44143 0.14963435 -0.010620888 0.24019949 0.21932444 -12.44143 0 828900 -12.44143 -12.44143 -0.001036616 0.00034878369 0.0033660652 -0.0068246968 -12.44143 0 829000 -12.44143 -12.44143 -0.017480023 -0.0078130079 -0.035814229 -0.0088128331 -12.44143 0 829100 -12.44143 -12.44143 -0.00018074775 -0.00075955715 -0.0011618368 0.0013791507 -12.44143 0 829200 -12.44143 -12.44143 -2.0387504e-06 -5.1531662e-07 -4.421374e-06 -1.1795607e-06 -12.44143 0 829300 -12.44143 -12.44143 -5.4178179e-08 -3.0278125e-07 1.2996012e-06 -1.1593544e-06 -12.44143 0 829400 -12.44143 -12.44143 2.3284539e-07 -7.7203445e-08 3.495813e-07 4.2615832e-07 -12.44143 0 829470 -12.44143 -12.44143 -7.3585948e-11 -3.8221587e-10 -1.3285617e-10 2.9431419e-10 -12.44143 0 Loop time of 2.09264 on 1 procs for 1077 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4411569075 -12.4414302143 -12.4414302143 Force two-norm initial, final = 0.0704438 1.39431e-11 Force max component initial, final = 0.0690829 3.08147e-12 Final line search alpha, max atom move = 0.5 1.54074e-12 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9808 | 1.9808 | 1.9808 | 0.0 | 94.66 Neigh | 0.0046608 | 0.0046608 | 0.0046608 | 0.0 | 0.22 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 1.25 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.05 Other | | 0.07964 | | | 3.81 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 829470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829470 -12.446034 -12.446034 -7.2901762 2.512878 -0.0038054816 -24.379601 -12.446034 0 829500 -12.446398 -12.446398 -0.50119285 -2.3054946 1.2663545 -0.46443841 -12.446398 0 829600 -12.446435 -12.446435 -0.35856832 -1.8280884 -0.37171278 1.1240962 -12.446435 0 829700 -12.446438 -12.446438 0.15755488 0.20456225 0.24895689 0.019145492 -12.446438 0 829800 -12.446438 -12.446438 0.022296213 -0.04934613 -0.036299534 0.1525343 -12.446438 0 829900 -12.446439 -12.446439 -0.041258331 -0.10181021 0.041204903 -0.063169688 -12.446439 0 830000 -12.446439 -12.446439 -0.014162159 0.0095446033 -0.056301142 0.0042700605 -12.446439 0 830100 -12.446439 -12.446439 0.0041623099 0.0051115726 0.0044382157 0.0029371414 -12.446439 0 830176 -12.446439 -12.446439 -1.3396823e-07 -5.1899962e-07 -2.2947564e-07 3.4657056e-07 -12.446439 0 Loop time of 1.42262 on 1 procs for 706 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4460343782 -12.4464386778 -12.4464386778 Force two-norm initial, final = 0.0820581 7.11991e-08 Force max component initial, final = 0.080164 2.05604e-08 Final line search alpha, max atom move = 0.5 1.02802e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 94.20 Neigh | 0.011331 | 0.011331 | 0.011331 | 0.0 | 0.80 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 1.21 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.05313 | | | 3.73 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 830176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830176 -12.452 -12.452 -8.0973586 3.3499259 0.10956548 -27.751567 -12.452 0 830200 -12.45247 -12.45247 2.1193166 1.1445883 3.0369193 2.1764422 -12.45247 0 830300 -12.452527 -12.452527 -0.28296024 0.29201699 -0.51033555 -0.63056217 -12.452527 0 830400 -12.45253 -12.45253 -0.32208062 -0.5458561 -0.51653384 0.096148071 -12.45253 0 830500 -12.452533 -12.452533 -0.039410814 -0.21552827 -0.21965261 0.31694843 -12.452533 0 830600 -12.452535 -12.452535 -0.051519531 0.0091391848 -0.070116033 -0.093581746 -12.452535 0 830700 -12.452535 -12.452535 0.0090131524 0.029577773 0.027874828 -0.030413143 -12.452535 0 830800 -12.452535 -12.452535 0.013606922 0.0012660985 0.014557324 0.024997343 -12.452535 0 830900 -12.452535 -12.452535 0.012049599 0.0079134084 0.0095644651 0.018670923 -12.452535 0 831000 -12.452535 -12.452535 -2.3202857e-05 0.00012942635 0.00022207573 -0.00042111065 -12.452535 0 831047 -12.452535 -12.452535 3.6359904e-05 7.7406046e-05 7.5754118e-05 -4.4080452e-05 -12.452535 0 Loop time of 1.72329 on 1 procs for 871 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 = -12.4520001388 -12.4525348028 -12.4525348028 Force two-norm initial, final = 0.0936497 5.36706e-07 Force max component initial, final = 0.0912161 2.54297e-07 Final line search alpha, max atom move = 1 2.54297e-07 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6246 | 1.6246 | 1.6246 | 0.0 | 94.28 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 0.72 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 1.20 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.05 Other | | 0.06457 | | | 3.75 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 831047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831047 -12.459045 -12.459045 -10.209973 2.1251866 0.11275574 -32.867862 -12.459045 0 831100 -12.459738 -12.459738 -0.202694 -0.16729904 -0.40110429 -0.039678678 -12.459738 0 831200 -12.459781 -12.459781 0.019462894 0.02560636 0.075318862 -0.04253654 -12.459781 0 831300 -12.459782 -12.459782 -0.0089655052 -0.050657772 -0.044093075 0.067854331 -12.459782 0 831400 -12.459782 -12.459782 0.045816443 0.14831794 -0.10415299 0.09328438 -12.459782 0 831500 -12.459782 -12.459782 0.007702735 0.0038483685 0.0044410743 0.014818762 -12.459782 0 831600 -12.459782 -12.459782 -0.00093301366 -0.0021028853 -0.0028702736 0.002174118 -12.459782 0 831700 -12.459782 -12.459782 -0.0050175997 -0.0042337462 -0.0049321715 -0.0058868813 -12.459782 0 831800 -12.459782 -12.459782 -8.7971937e-05 -9.616792e-05 -8.2910524e-05 -8.4837367e-05 -12.459782 0 831835 -12.459782 -12.459782 0.00017984463 -0.00011159705 7.3987986e-05 0.00057714296 -12.459782 0 Loop time of 1.5127 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4590448226 -12.4597819618 -12.4597819618 Force two-norm initial, final = 0.110237 1.96223e-06 Force max component initial, final = 0.107986 1.89622e-06 Final line search alpha, max atom move = 1 1.89622e-06 Iterations, force evaluations = 788 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 93.45 Neigh | 0.020071 | 0.020071 | 0.020071 | 0.0 | 1.33 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 1.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.05866 | | | 3.88 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 831835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831835 -12.467187 -12.467187 -12.906701 -0.34908899 0.15571643 -38.526729 -12.467187 0 831900 -12.468144 -12.468144 -0.16102001 -5.3712824 1.8880392 3.0001831 -12.468144 0 832000 -12.468179 -12.468179 0.47396371 0.76469289 0.42582908 0.23136915 -12.468179 0 832100 -12.46818 -12.46818 -0.057195034 0.077164827 -0.15632649 -0.092423439 -12.46818 0 832200 -12.46818 -12.46818 -0.00033091912 0.018289951 0.0083043627 -0.027587071 -12.46818 0 832300 -12.46818 -12.46818 -0.00060728456 -0.017976687 -0.0035307852 0.019685619 -12.46818 0 832400 -12.46818 -12.46818 -0.00056474246 -0.0002167086 0.00034426427 -0.001821783 -12.46818 0 832500 -12.46818 -12.46818 0.00027041304 0.00030359781 0.00033456633 0.00017307499 -12.46818 0 832573 -12.46818 -12.46818 3.5466489e-06 1.0918759e-05 4.1473792e-06 -4.4261911e-06 -12.46818 0 Loop time of 1.4677 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4671866867 -12.4681801626 -12.4681801626 Force two-norm initial, final = 0.128769 4.54513e-08 Force max component initial, final = 0.126515 3.58312e-08 Final line search alpha, max atom move = 0.5 1.79156e-08 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 93.24 Neigh | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.55 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 1.30 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.05651 | | | 3.85 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 832573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832573 -12.476645 -12.476645 -13.951481 -1.3749145 0.6350036 -41.114533 -12.476645 0 832600 -12.477686 -12.477686 -0.75690325 0.052405921 -1.8242676 -0.49884812 -12.477686 0 832700 -12.477812 -12.477812 -0.63957429 -0.58376949 -0.98339201 -0.35156138 -12.477812 0 832800 -12.477813 -12.477813 -0.0061981155 -0.025258102 0.057939694 -0.051275938 -12.477813 0 832900 -12.477813 -12.477813 0.075481043 0.14724195 0.043754294 0.035446885 -12.477813 0 833000 -12.477813 -12.477813 -0.037322832 -0.03017197 -0.042119822 -0.039676704 -12.477813 0 833100 -12.477813 -12.477813 0.0034019887 0.008422338 -0.0070593665 0.0088429945 -12.477813 0 833200 -12.477813 -12.477813 8.0951588e-05 -0.0004856153 0.0011732455 -0.00044477544 -12.477813 0 833279 -12.477813 -12.477813 -2.4481284e-07 -2.1097351e-07 -5.9722361e-07 7.3758604e-08 -12.477813 0 Loop time of 1.73545 on 1 procs for 706 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4766445628 -12.4778133666 -12.4778133666 Force two-norm initial, final = 0.137576 1.27077e-07 Force max component initial, final = 0.13493 2.59859e-08 Final line search alpha, max atom move = 0.5 1.29929e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6232 | 1.6232 | 1.6232 | 0.0 | 93.53 Neigh | 0.016869 | 0.016869 | 0.016869 | 0.0 | 0.97 Comm | 0.038104 | 0.038104 | 0.038104 | 0.0 | 2.20 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.04 Other | | 0.05643 | | | 3.25 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 833279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833279 -12.487046 -12.487046 -14.221825 -1.0881759 1.242126 -42.819426 -12.487046 0 833300 -12.488204 -12.488204 -3.5338547 -3.9959805 -4.4862902 -2.1192935 -12.488204 0 833400 -12.488343 -12.488343 0.078721142 -0.77355194 0.40035791 0.60935745 -12.488343 0 833500 -12.488344 -12.488344 -0.0048664448 -0.0087712309 -0.010384389 0.0045562851 -12.488344 0 833600 -12.488344 -12.488344 -0.012002865 -0.013100545 -0.021445025 -0.0014630254 -12.488344 0 833700 -12.488344 -12.488344 0.00037210327 0.00052535153 0.00016191111 0.00042904715 -12.488344 0 833749 -12.488344 -12.488344 6.300665e-06 1.1682772e-05 -0.0001340585 0.00014127772 -12.488344 0 Loop time of 1.00161 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4870456196 -12.4883438097 -12.4883438097 Force two-norm initial, final = 0.143292 6.61246e-07 Force max component initial, final = 0.140437 4.63392e-07 Final line search alpha, max atom move = 1 4.63392e-07 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93558 | 0.93558 | 0.93558 | 0.0 | 93.41 Neigh | 0.0148 | 0.0148 | 0.0148 | 0.0 | 1.48 Comm | 0.012607 | 0.012607 | 0.012607 | 0.0 | 1.26 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.05 Other | | 0.03805 | | | 3.80 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 833749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833749 -12.497865 -12.497865 -14.816114 -3.567271 1.9868119 -42.867882 -12.497865 0 833800 -12.499125 -12.499125 0.17086203 -1.1404883 1.0551555 0.59791887 -12.499125 0 833900 -12.499191 -12.499191 0.082869498 0.040754901 0.1222196 0.085633991 -12.499191 0 834000 -12.499193 -12.499193 0.046323703 -0.065882715 0.095319353 0.10953447 -12.499193 0 834100 -12.499193 -12.499193 0.071142335 0.018061523 0.12390433 0.071461148 -12.499193 0 834200 -12.499193 -12.499193 -0.00056214175 -0.00029862124 -0.0017134732 0.00032566922 -12.499193 0 834300 -12.499193 -12.499193 -1.5072374e-05 -2.4853442e-05 -1.3319342e-05 -7.0443384e-06 -12.499193 0 834400 -12.499193 -12.499193 -2.63959e-06 -1.2663633e-06 -3.2027012e-06 -3.4497054e-06 -12.499193 0 834460 -12.499193 -12.499193 2.463058e-09 4.8257182e-08 -3.7235351e-08 -3.6326575e-09 -12.499193 0 Loop time of 2.12514 on 1 procs for 711 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4978654735 -12.4991934413 -12.4991934413 Force two-norm initial, final = 0.143987 4.30924e-10 Force max component initial, final = 0.140509 1.58059e-10 Final line search alpha, max atom move = 0.5 7.90294e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9741 | 1.9741 | 1.9741 | 0.0 | 92.89 Neigh | 0.022551 | 0.022551 | 0.022551 | 0.0 | 1.06 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 1.07 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.04 Other | | 0.1047 | | | 4.93 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 834460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834460 -12.508325 -12.508325 -14.043274 -5.6646447 3.3602437 -39.825422 -12.508325 0 834500 -12.509411 -12.509411 -0.0039379118 0.63609732 0.49413077 -1.1420418 -12.509411 0 834600 -12.509489 -12.509489 0.077547967 0.043286691 0.16036462 0.02899259 -12.509489 0 834700 -12.50949 -12.50949 0.034513414 -0.0090182532 0.1231655 -0.010607005 -12.50949 0 834800 -12.50949 -12.50949 -0.0084571779 -0.006488447 -0.072558781 0.053675695 -12.50949 0 834900 -12.509491 -12.509491 0.00031556059 0.013014029 -0.03112398 0.019056633 -12.509491 0 835000 -12.509491 -12.509491 0.023454883 0.036382082 0.011640804 0.022341762 -12.509491 0 835100 -12.509491 -12.509491 -0.0058259075 -0.011313676 -0.00020560364 -0.005958443 -12.509491 0 835192 -12.509491 -12.509491 0.00031445498 0.00023504325 0.0004107246 0.00029759709 -12.509491 0 Loop time of 2.01841 on 1 procs for 732 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 = -12.5083249511 -12.5094905575 -12.5094905575 Force two-norm initial, final = 0.134942 2.65093e-06 Force max component initial, final = 0.130456 1.34456e-06 Final line search alpha, max atom move = 1 1.34456e-06 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9061 | 1.9061 | 1.9061 | 0.0 | 94.44 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.88 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 0.98 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.04 Other | | 0.07384 | | | 3.66 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 835192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835192 -12.517314 -12.517314 -12.236846 -8.1812493 4.6340332 -33.163322 -12.517314 0 835200 -12.517846 -12.517846 1.156487 0.6071569 1.0608506 1.8014535 -12.517846 0 835300 -12.518116 -12.518116 0.088187644 0.19041502 0.096707397 -0.022559485 -12.518116 0 835400 -12.518117 -12.518117 0.0024962985 -0.00014555395 0.014791853 -0.0071574037 -12.518117 0 835500 -12.518117 -12.518117 -0.0020751428 -0.0032297019 -0.0031228895 0.00012716291 -12.518117 0 835600 -12.518117 -12.518117 9.4236345e-05 -8.0394304e-05 0.0003709599 -7.8565637e-06 -12.518117 0 835691 -12.518117 -12.518117 0.00018058443 -0.0001929928 0.00028175136 0.00045299473 -12.518117 0 Loop time of 1.32435 on 1 procs for 499 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 = -12.5173138988 -12.5181170635 -12.5181170635 Force two-norm initial, final = 0.115131 1.87354e-06 Force max component initial, final = 0.10857 1.48317e-06 Final line search alpha, max atom move = 1 1.48317e-06 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 91.77 Neigh | 0.033129 | 0.033129 | 0.033129 | 0.0 | 2.50 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 2.00 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.03 Other | | 0.0487 | | | 3.68 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 835691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835691 -12.523467 -12.523467 -8.0777257 -9.7995153 7.5580605 -21.991722 -12.523467 0 835700 -12.523699 -12.523699 -0.83099429 -0.55702677 -0.58804457 -1.3479115 -12.523699 0 835800 -12.523818 -12.523818 0.21833916 0.46699913 0.087319626 0.10069871 -12.523818 0 835900 -12.523818 -12.523818 0.025835335 0.012804191 0.035628177 0.029073638 -12.523818 0 836000 -12.523819 -12.523819 0.016619326 0.012590908 0.016198742 0.021068328 -12.523819 0 836100 -12.523819 -12.523819 0.0010380139 0.00024390866 -0.00090753121 0.0037776643 -12.523819 0 836200 -12.523819 -12.523819 0.0053023875 0.0050203876 0.0065220712 0.0043647038 -12.523819 0 836300 -12.523819 -12.523819 -0.00028355695 -0.00029296303 0.00025439685 -0.00081210466 -12.523819 0 836400 -12.523819 -12.523819 0.00011968931 0.00012260094 0.0001264888 0.00010997818 -12.523819 0 836401 -12.523819 -12.523819 0.00011968931 0.00012260094 0.0001264888 0.00010997818 -12.523819 0 Loop time of 1.58333 on 1 procs for 710 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5234671878 -12.5238185945 -12.5238185945 Force two-norm initial, final = 0.0839889 1.43739e-06 Force max component initial, final = 0.0719644 4.1371e-07 Final line search alpha, max atom move = 0.5 2.06855e-07 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 93.33 Neigh | 0.0098693 | 0.0098693 | 0.0098693 | 0.0 | 0.62 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 1.10 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.07742 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 836401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836401 -12.525914 -12.525914 -3.1696191 -10.793938 9.7571537 -8.4720727 -12.525914 0 836500 -12.525972 -12.525972 -0.22023286 -0.30802096 -0.036235215 -0.3164424 -12.525972 0 836600 -12.525972 -12.525972 -0.0013364133 -0.004061386 -0.01577288 0.015825026 -12.525972 0 836700 -12.525972 -12.525972 -3.0743514e-05 -1.9463556e-05 7.5894815e-05 -0.0001486618 -12.525972 0 836756 -12.525972 -12.525972 -2.6639733e-08 -3.2116334e-06 2.7757226e-06 3.559916e-07 -12.525972 0 Loop time of 1.22731 on 1 procs for 355 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5259136169 -12.5259719216 -12.5259719216 Force two-norm initial, final = 0.0554034 2.2045e-07 Force max component initial, final = 0.0353117 4.13792e-08 Final line search alpha, max atom move = 0.5 2.06896e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1548 | 1.1548 | 1.1548 | 0.0 | 94.09 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.23 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 1.74 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.00 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.03 Other | | 0.04787 | | | 3.90 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 836756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836756 -12.524897 -12.524897 1.6039342 -10.690823 11.172378 4.3302487 -12.524897 0 836800 -12.524918 -12.524918 -0.031380069 0.0097616422 0.043397377 -0.14729923 -12.524918 0 836900 -12.524919 -12.524919 -0.0019173448 0.011194191 0.012323102 -0.029269327 -12.524919 0 837000 -12.524919 -12.524919 -0.003052714 0.00034428854 -4.0730939e-05 -0.0094616994 -12.524919 0 837100 -12.524919 -12.524919 -0.0043960265 0.0020663147 0.00076452478 -0.016018919 -12.524919 0 837200 -12.524919 -12.524919 -0.0020571661 -0.0016261838 0.0007420257 -0.0052873401 -12.524919 0 837300 -12.524919 -12.524919 -0.00064052553 -0.00083307503 0.00014120508 -0.0012297066 -12.524919 0 837321 -12.524919 -12.524919 3.7903309e-05 4.7069189e-05 2.9039951e-05 3.7600788e-05 -12.524919 0 Loop time of 1.37425 on 1 procs for 565 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5248968555 -12.5249186221 -12.5249186221 Force two-norm initial, final = 0.0526167 3.67599e-07 Force max component initial, final = 0.0365457 1.54016e-07 Final line search alpha, max atom move = 1 1.54016e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3068 | 1.3068 | 1.3068 | 0.0 | 95.09 Neigh | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.14 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 1.08 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.04 Other | | 0.04993 | | | 3.63 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 837321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837321 -12.521554 -12.521554 5.4330541 -8.8481015 11.472819 13.674445 -12.521554 0 837400 -12.52168 -12.52168 -0.050644347 -0.024886941 -0.078446432 -0.048599668 -12.52168 0 837500 -12.521681 -12.521681 0.0007766285 -0.0060082139 -0.0025667041 0.010904803 -12.521681 0 837600 -12.521681 -12.521681 0.023280646 0.01342907 0.041936463 0.014476405 -12.521681 0 837700 -12.521681 -12.521681 -3.3793187e-05 4.9391149e-05 8.5404425e-05 -0.00023617514 -12.521681 0 837734 -12.521681 -12.521681 0.00014228324 0.00021020853 9.786336e-05 0.00011877784 -12.521681 0 Loop time of 1.08011 on 1 procs for 413 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 = -12.521554078 -12.5216810668 -12.5216810668 Force two-norm initial, final = 0.0658804 8.58318e-07 Force max component initial, final = 0.0447323 6.87918e-07 Final line search alpha, max atom move = 1 6.87918e-07 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 94.96 Neigh | 0.005183 | 0.005183 | 0.005183 | 0.0 | 0.48 Comm | 0.011406 | 0.011406 | 0.011406 | 0.0 | 1.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.04 Other | | 0.03733 | | | 3.46 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 837734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837734 -12.51715 -12.51715 6.8906308 -8.2894387 10.709957 18.251374 -12.51715 0 837800 -12.517357 -12.517357 0.16297058 0.54537068 0.21708559 -0.27354452 -12.517357 0 837900 -12.517361 -12.517361 -0.001961695 -0.3538525 -0.041778259 0.38974568 -12.517361 0 838000 -12.517362 -12.517362 0.17461564 0.042862268 0.15940356 0.32158109 -12.517362 0 838100 -12.517363 -12.517363 0.039022554 -0.42236453 0.22708771 0.31234448 -12.517363 0 838200 -12.517363 -12.517363 -0.0090846361 -0.0074162646 -0.028170433 0.0083327895 -12.517363 0 838300 -12.517363 -12.517363 -0.00082822657 0.00017425333 -0.001515244 -0.001143689 -12.517363 0 838400 -12.517363 -12.517363 -0.00098770512 -0.00064892884 -0.0020163869 -0.00029779964 -12.517363 0 838500 -12.517363 -12.517363 -0.0008454447 0.00085285894 -0.0016631051 -0.0017260879 -12.517363 0 838600 -12.517363 -12.517363 -2.4560938e-05 -3.6155606e-05 -3.1956499e-05 -5.5707078e-06 -12.517363 0 838700 -12.517363 -12.517363 -2.4710715e-05 -1.9446906e-05 -1.1392434e-05 -4.3292806e-05 -12.517363 0 838796 -12.517363 -12.517363 -5.4322028e-08 -4.7772406e-07 -1.6606979e-06 1.9754559e-06 -12.517363 0 Loop time of 2.71917 on 1 procs for 1062 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5171496012 -12.5173632025 -12.5173632025 Force two-norm initial, final = 0.0754516 1.46219e-08 Force max component initial, final = 0.0597144 6.46288e-09 Final line search alpha, max atom move = 0.5 3.23144e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5883 | 2.5883 | 2.5883 | 0.0 | 95.19 Neigh | 0.0059557 | 0.0059557 | 0.0059557 | 0.0 | 0.22 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 1.05 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.04 Other | | 0.09502 | | | 3.49 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 838796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838796 -12.512649 -12.512649 7.2057663 -6.6867391 9.2558042 19.048234 -12.512649 0 838800 -12.512674 -12.512674 -7.6279508 -13.865249 -11.015409 1.996806 -12.512674 0 838900 -12.512873 -12.512873 0.09503772 0.12940231 0.091504653 0.064206199 -12.512873 0 839000 -12.512875 -12.512875 0.024596543 0.0062281108 0.064987672 0.0025738466 -12.512875 0 839100 -12.512875 -12.512875 0.00034001549 0.002544519 -0.0039440308 0.0024195583 -12.512875 0 839200 -12.512875 -12.512875 -1.9657916e-06 9.8145352e-06 -2.9773736e-05 1.4061826e-05 -12.512875 0 839209 -12.512875 -12.512875 -3.3855038e-06 -2.7348422e-05 -3.40548e-05 5.1246711e-05 -12.512875 0 Loop time of 1.08982 on 1 procs for 413 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 = -12.512648664 -12.5128753517 -12.5128753517 Force two-norm initial, final = 0.0738754 4.13851e-07 Force max component initial, final = 0.0623348 1.67695e-07 Final line search alpha, max atom move = 1 1.67695e-07 Iterations, force evaluations = 413 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 94.14 Neigh | 0.013917 | 0.013917 | 0.013917 | 0.0 | 1.28 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 1.10 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.04 Other | | 0.03735 | | | 3.43 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 839209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839209 -12.508641 -12.508641 6.4959419 -5.1224857 7.4551406 17.155171 -12.508641 0 839300 -12.508828 -12.508828 -0.23866672 -0.21381337 -0.70130149 0.19911469 -12.508828 0 839400 -12.50883 -12.50883 -0.27157946 -0.46123759 -0.32345135 -0.030049438 -12.50883 0 839500 -12.508831 -12.508831 -0.14789227 -0.098709167 -0.07627029 -0.26869735 -12.508831 0 839600 -12.508832 -12.508832 -0.14502842 -0.12700909 -0.13505603 -0.17302013 -12.508832 0 839700 -12.508832 -12.508832 -0.045803833 -0.056755313 -0.063699212 -0.016956973 -12.508832 0 839800 -12.508832 -12.508832 -0.012522946 -0.028917828 -0.025886054 0.017235045 -12.508832 0 839900 -12.508832 -12.508832 0.00013554567 -0.0073654599 -0.0034742809 0.011246378 -12.508832 0 840000 -12.508832 -12.508832 0.00087706176 0.0006992047 0.00054970548 0.0013822751 -12.508832 0 840095 -12.508832 -12.508832 1.5760624e-05 2.1594613e-05 1.5013795e-06 2.4185879e-05 -12.508832 0 Loop time of 2.21755 on 1 procs for 886 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 = -12.5086405277 -12.5088322369 -12.5088322369 Force two-norm initial, final = 0.0645749 1.09483e-07 Force max component initial, final = 0.0561525 7.9161e-08 Final line search alpha, max atom move = 1 7.9161e-08 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1064 | 2.1064 | 2.1064 | 0.0 | 94.99 Neigh | 0.006964 | 0.006964 | 0.006964 | 0.0 | 0.31 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 1.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.05 Other | | 0.07927 | | | 3.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 840095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840095 -12.505483 -12.505483 5.1432838 -3.6296271 5.5073738 13.552105 -12.505483 0 840100 -12.50555 -12.50555 -13.879474 -20.785321 -9.2372305 -11.615869 -12.50555 0 840200 -12.505596 -12.505596 -0.18500801 -0.29742509 0.21525208 -0.47285102 -12.505596 0 840300 -12.505597 -12.505597 0.15945138 0.21623535 0.1853293 0.076789474 -12.505597 0 840400 -12.505597 -12.505597 -0.048091313 -0.0083909152 -0.054222996 -0.081660027 -12.505597 0 840500 -12.505597 -12.505597 -0.010439635 -0.026838966 -0.0010889784 -0.0033909622 -12.505597 0 840600 -12.505597 -12.505597 3.4780809e-05 0.00025387208 -0.0018238369 0.0016743072 -12.505597 0 840602 -12.505597 -12.505597 0.00049771308 0.00017716881 0.0014173252 -0.00010135478 -12.505597 0 Loop time of 1.70448 on 1 procs for 507 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 = -12.5054834736 -12.5055974417 -12.5055974417 Force two-norm initial, final = 0.0502125 5.64193e-06 Force max component initial, final = 0.0443696 4.64095e-06 Final line search alpha, max atom move = 1 4.64095e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 92.59 Neigh | 0.0057592 | 0.0057592 | 0.0057592 | 0.0 | 0.34 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 1.70 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.03 Other | | 0.09097 | | | 5.34 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840602 -12.503314 -12.503314 3.1551497 -2.837 3.2283909 9.0740583 -12.503314 0 840700 -12.503362 -12.503362 -0.036580149 -0.2055468 -0.011574893 0.10738124 -12.503362 0 840800 -12.503364 -12.503364 0.10959748 0.16254915 0.067914294 0.098328987 -12.503364 0 840900 -12.503365 -12.503365 -0.070119028 -0.17191281 0.076801662 -0.11524594 -12.503365 0 841000 -12.503365 -12.503365 -1.3783974e-05 -0.011391289 0.0016576358 0.0096923016 -12.503365 0 841100 -12.503365 -12.503365 -0.0024109779 -0.0015189685 -0.0029939073 -0.002720058 -12.503365 0 841200 -12.503365 -12.503365 8.2047223e-05 0.00061908364 0.0007101514 -0.0010830934 -12.503365 0 841300 -12.503365 -12.503365 0.0013844675 0.0010982445 0.0016715511 0.001383607 -12.503365 0 841337 -12.503365 -12.503365 -0.00016236926 -0.0003592118 -0.00013633458 8.4385828e-06 -12.503365 0 Loop time of 1.94445 on 1 procs for 735 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5033140612 -12.5033653562 -12.5033653562 Force two-norm initial, final = 0.0334521 1.29788e-06 Force max component initial, final = 0.0297135 1.17644e-06 Final line search alpha, max atom move = 1 1.17644e-06 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8301 | 1.8301 | 1.8301 | 0.0 | 94.12 Neigh | 0.024705 | 0.024705 | 0.024705 | 0.0 | 1.27 Comm | 0.020494 | 0.020494 | 0.020494 | 0.0 | 1.05 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.04 Other | | 0.06813 | | | 3.50 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841337 -12.50221 -12.50221 1.3731291 -1.5515664 1.3335198 4.3374339 -12.50221 0 841400 -12.502221 -12.502221 0.154509 0.30896894 -0.033740367 0.18829843 -12.502221 0 841500 -12.502221 -12.502221 0.052957203 0.027349008 0.15349776 -0.021975155 -12.502221 0 841600 -12.502221 -12.502221 0.033176986 -0.017278275 0.076804863 0.040004372 -12.502221 0 841700 -12.502221 -12.502221 -0.008985013 0.00019215996 -0.039888777 0.012741578 -12.502221 0 841800 -12.502221 -12.502221 0.0025718029 -0.0030653762 0.0050577844 0.0057230006 -12.502221 0 841900 -12.502221 -12.502221 0.0011937864 -0.0010975401 0.0031549373 0.0015239621 -12.502221 0 842000 -12.502221 -12.502221 7.3925932e-06 0.0016993077 0.00033486694 -0.0020119969 -12.502221 0 842094 -12.502221 -12.502221 4.9546802e-05 7.1409237e-05 8.7328875e-05 -1.0097705e-05 -12.502221 0 Loop time of 1.87384 on 1 procs for 757 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 = -12.5022096884 -12.5022213936 -12.5022213936 Force two-norm initial, final = 0.0159731 7.03497e-07 Force max component initial, final = 0.0142047 2.86006e-07 Final line search alpha, max atom move = 1 2.86006e-07 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7829 | 1.7829 | 1.7829 | 0.0 | 95.15 Neigh | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 0.09 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 1.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.04 Other | | 0.0682 | | | 3.64 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 842094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842094 -12.50221 -12.50221 -0.10243462 0.1523996 -0.092334718 -0.36736873 -12.50221 0 842100 -12.50221 -12.50221 -0.0033443066 -0.0085630625 -0.0097296138 0.0082597566 -12.50221 0 842200 -12.50221 -12.50221 -0.00013845051 -0.0019908799 0.00090441734 0.00067111099 -12.50221 0 842264 -12.50221 -12.50221 0.00081932619 0.0011765418 0.00075899104 0.00052244572 -12.50221 0 Loop time of 0.391777 on 1 procs for 170 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 = -12.5022098977 -12.5022100123 -12.5022100123 Force two-norm initial, final = 0.00137192 4.91123e-06 Force max component initial, final = 0.00120316 3.85323e-06 Final line search alpha, max atom move = 1 3.85323e-06 Iterations, force evaluations = 170 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37275 | 0.37275 | 0.37275 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042748 | 0.0042748 | 0.0042748 | 0.0 | 1.09 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.05 Other | | 0.01453 | | | 3.71 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 842264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842264 -12.503316 -12.503316 -1.5316476 1.8225557 -1.4762936 -4.9412049 -12.503316 0 842300 -12.503333 -12.503333 -0.029636186 0.043073975 -0.030476246 -0.10150629 -12.503333 0 842400 -12.503334 -12.503334 -0.022355015 -0.026847632 -0.015702112 -0.024515302 -12.503334 0 842500 -12.503334 -12.503334 -0.0026928495 0.0030744154 -0.0048943036 -0.0062586604 -12.503334 0 842600 -12.503334 -12.503334 -0.00074740226 -5.152759e-05 0.0001266903 -0.0023173695 -12.503334 0 842700 -12.503334 -12.503334 -0.00024686917 -0.00014372525 -0.000270063 -0.00032681925 -12.503334 0 842800 -12.503334 -12.503334 -0.00021587627 -0.00043890457 3.2581067e-05 -0.0002413053 -12.503334 0 842900 -12.503334 -12.503334 -4.2239079e-07 -2.0834405e-05 4.6324097e-06 1.4934823e-05 -12.503334 0 842970 -12.503334 -12.503334 -8.0248842e-09 -1.6428698e-08 5.010235e-10 -8.1469779e-09 -12.503334 0 Loop time of 1.69227 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5033159244 -12.5033344579 -12.5033344579 Force two-norm initial, final = 0.0182389 1.31341e-09 Force max component initial, final = 0.0161827 2.67802e-10 Final line search alpha, max atom move = 0.5 1.33901e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6042 | 1.6042 | 1.6042 | 0.0 | 94.80 Neigh | 0.0029669 | 0.0029669 | 0.0029669 | 0.0 | 0.18 Comm | 0.019236 | 0.019236 | 0.019236 | 0.0 | 1.14 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.0649 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 842970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842970 -12.505542 -12.505542 -2.5363059 3.788358 -2.9317999 -8.4654757 -12.505542 0 843000 -12.505593 -12.505593 -0.010387815 -0.022832284 0.020509226 -0.028840386 -12.505593 0 843100 -12.505595 -12.505595 -0.050444073 0.091521042 -0.046901325 -0.19595194 -12.505595 0 843200 -12.505595 -12.505595 -0.0082596878 -0.0078328616 0.016246402 -0.033192604 -12.505595 0 843300 -12.505595 -12.505595 -0.0018750106 -0.0087155835 0.0033373127 -0.00024676101 -12.505595 0 843400 -12.505595 -12.505595 -0.0089621773 -0.0099890684 -0.019661309 0.0027638457 -12.505595 0 843500 -12.505595 -12.505595 0.00027956297 0.0012700071 0.001274531 -0.0017058492 -12.505595 0 843600 -12.505595 -12.505595 0.00074841809 -0.0014391235 0.00059733181 0.003087046 -12.505595 0 843700 -12.505595 -12.505595 -0.00035515903 0.00098451113 0.00041249459 -0.0024624828 -12.505595 0 843800 -12.505595 -12.505595 -9.7427488e-05 -1.4272122e-05 -3.7996225e-05 -0.00024001412 -12.505595 0 843834 -12.505595 -12.505595 5.9273484e-05 0.00067034019 0.00048237095 -0.00097489069 -12.505595 0 Loop time of 1.95303 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5055419405 -12.5055954836 -12.5055954836 Force two-norm initial, final = 0.0324679 4.19319e-06 Force max component initial, final = 0.0277227 3.1927e-06 Final line search alpha, max atom move = 1 3.1927e-06 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8505 | 1.8505 | 1.8505 | 0.0 | 94.75 Neigh | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 0.13 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 1.20 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.07549 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 843834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843834 -12.508744 -12.508744 -4.3082419 4.4691345 -5.0261969 -12.367663 -12.508744 0 843900 -12.508855 -12.508855 0.29967767 0.2473204 0.41002292 0.2416897 -12.508855 0 844000 -12.508856 -12.508856 0.0089719549 0.10155058 -0.058857294 -0.015777424 -12.508856 0 844100 -12.508856 -12.508856 -0.020211661 -0.0039369165 -0.063431376 0.0067333089 -12.508856 0 844200 -12.508856 -12.508856 -0.0020452272 -0.0026270887 -0.00087817402 -0.0026304188 -12.508856 0 844300 -12.508856 -12.508856 -0.00017766324 -0.00028064783 -0.00021854587 -3.3796005e-05 -12.508856 0 844353 -12.508856 -12.508856 -7.7981662e-05 -0.00022939495 -0.00011467946 0.00011012942 -12.508856 0 Loop time of 1.31144 on 1 procs for 519 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 = -12.5087435684 -12.5088559339 -12.5088559339 Force two-norm initial, final = 0.0469624 1.06167e-06 Force max component initial, final = 0.0404978 7.50975e-07 Final line search alpha, max atom move = 1 7.50975e-07 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 94.88 Neigh | 0.0074253 | 0.0074253 | 0.0074253 | 0.0 | 0.57 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 1.10 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.04452 | | | 3.39 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 844353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844353 -12.512743 -12.512743 -6.741078 4.5726288 -7.7748587 -17.021004 -12.512743 0 844400 -12.512923 -12.512923 -0.18765997 -0.20104229 -0.29364715 -0.068290463 -12.512923 0 844500 -12.512932 -12.512932 -0.068030203 0.3242776 -0.3491126 -0.17925561 -12.512932 0 844600 -12.512933 -12.512933 0.065536705 0.14486633 0.026887455 0.024856332 -12.512933 0 844700 -12.512933 -12.512933 0.0065080731 0.080895898 -0.024332414 -0.037039265 -12.512933 0 844800 -12.512934 -12.512934 -0.0022503538 -0.0037771346 -0.0010354735 -0.0019384535 -12.512934 0 844900 -12.512934 -12.512934 0.00065474255 0.0018063306 -0.00021048851 0.00036838561 -12.512934 0 845000 -12.512934 -12.512934 4.2704885e-05 -0.00016073404 0.00020269443 8.6154265e-05 -12.512934 0 845033 -12.512934 -12.512934 -1.8048943e-06 -1.5766572e-05 -2.7096075e-05 3.7447963e-05 -12.512934 0 Loop time of 1.71664 on 1 procs for 680 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5127426495 -12.5129336103 -12.5129336103 Force two-norm initial, final = 0.0640615 1.65885e-07 Force max component initial, final = 0.0557266 1.22608e-07 Final line search alpha, max atom move = 1 1.22608e-07 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6235 | 1.6235 | 1.6235 | 0.0 | 94.57 Neigh | 0.011456 | 0.011456 | 0.011456 | 0.0 | 0.67 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 1.16 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.04 Other | | 0.06102 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 845033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845033 -12.517183 -12.517183 -7.2295971 5.1492942 -8.5351808 -18.302905 -12.517183 0 845100 -12.517402 -12.517402 0.17466385 0.087828721 -0.18357629 0.61973913 -12.517402 0 845200 -12.517408 -12.517408 0.062034977 0.021310113 0.08571723 0.079077588 -12.517408 0 845300 -12.517408 -12.517408 0.0041206361 0.0036577223 -4.4004673e-05 0.0087481906 -12.517408 0 845400 -12.517408 -12.517408 0.00095886077 0.0015959509 1.6959345e-05 0.001263672 -12.517408 0 845500 -12.517408 -12.517408 0.0013763824 -0.0022682344 0.00099422414 0.0054031576 -12.517408 0 845600 -12.517408 -12.517408 1.7706803e-06 4.2106991e-06 6.2282986e-06 -5.1269569e-06 -12.517408 0 845700 -12.517408 -12.517408 5.3651705e-08 9.6538364e-08 -5.4185231e-08 1.1860198e-07 -12.517408 0 845738 -12.517408 -12.517408 -2.8836039e-09 2.5477612e-08 -3.9897341e-09 -3.0138689e-08 -12.517408 0 Loop time of 1.76976 on 1 procs for 705 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5171829218 -12.5174076758 -12.5174076758 Force two-norm initial, final = 0.0692989 1.52926e-10 Force max component initial, final = 0.0599095 9.86549e-11 Final line search alpha, max atom move = 0.5 4.93275e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6743 | 1.6743 | 1.6743 | 0.0 | 94.61 Neigh | 0.010872 | 0.010872 | 0.010872 | 0.0 | 0.61 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 1.11 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.04 Other | | 0.06405 | | | 3.62 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 845738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845738 -12.521385 -12.521385 -6.0793379 7.7816795 -9.8416206 -16.178073 -12.521385 0 845800 -12.52157 -12.52157 0.094453334 0.03426707 0.18089186 0.068201068 -12.52157 0 845900 -12.521573 -12.521573 0.075495819 0.1064861 0.079501774 0.040499584 -12.521573 0 846000 -12.521573 -12.521573 -0.056153714 -0.10476159 -0.050098821 -0.013600734 -12.521573 0 846100 -12.521573 -12.521573 -0.056196585 -0.017950844 -0.068929346 -0.081709565 -12.521573 0 846200 -12.521573 -12.521573 -0.0040648275 -0.0010472561 -0.0053411985 -0.005806028 -12.521573 0 846300 -12.521573 -12.521573 0.0054553905 0.0081960498 0.0034463872 0.0047237344 -12.521573 0 846400 -12.521573 -12.521573 -0.00045546959 -0.004028078 0.0017104405 0.00095122865 -12.521573 0 846453 -12.521573 -12.521573 -0.00017409309 -0.00010899143 -3.8036516e-05 -0.00037525131 -12.521573 0 Loop time of 1.47139 on 1 procs for 715 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5213847788 -12.5215734954 -12.5215734954 Force two-norm initial, final = 0.0679372 2.26068e-06 Force max component initial, final = 0.0529414 1.22805e-06 Final line search alpha, max atom move = 1 1.22805e-06 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 93.26 Neigh | 0.013065 | 0.013065 | 0.013065 | 0.0 | 0.89 Comm | 0.016992 | 0.016992 | 0.016992 | 0.0 | 1.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.06827 | | | 4.64 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 846453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846453 -12.524359 -12.524359 -4.5659719 8.3856874 -10.664615 -11.418988 -12.524359 0 846500 -12.524451 -12.524451 0.11862197 -0.086945417 0.60521703 -0.1624057 -12.524451 0 846600 -12.524457 -12.524457 0.020668765 0.046326901 -0.0073478322 0.023027227 -12.524457 0 846700 -12.524457 -12.524457 0.018929568 0.0013916744 -0.047595766 0.1029928 -12.524457 0 846800 -12.524457 -12.524457 0.0026310545 0.0020991393 0.0061404874 -0.00034646331 -12.524457 0 846900 -12.524457 -12.524457 0.0038012438 0.0053699103 0.0045114458 0.0015223752 -12.524457 0 847000 -12.524457 -12.524457 -0.0011221458 0.00032899801 0.0001555864 -0.0038510218 -12.524457 0 847100 -12.524457 -12.524457 -0.0016460681 -0.0026292399 -0.002472004 0.0001630395 -12.524457 0 847200 -12.524457 -12.524457 0.00098086949 0.00014159229 0.0016867831 0.0011142331 -12.524457 0 847298 -12.524457 -12.524457 4.6263886e-05 5.9036365e-05 5.444224e-05 2.5313054e-05 -12.524457 0 Loop time of 1.60577 on 1 procs for 845 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 = -12.5243587646 -12.5244568662 -12.5244568662 Force two-norm initial, final = 0.0585673 7.07131e-07 Force max component initial, final = 0.03736 1.93077e-07 Final line search alpha, max atom move = 1 1.93077e-07 Iterations, force evaluations = 845 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5175 | 1.5175 | 1.5175 | 0.0 | 94.50 Neigh | 0.004566 | 0.004566 | 0.004566 | 0.0 | 0.28 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 1.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.06302 | | | 3.92 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 847298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847298 -12.524923 -12.524923 -0.34317313 10.810691 -10.063821 -1.77639 -12.524923 0 847300 -12.524932 -12.524932 -0.27600653 -0.13728686 -0.44450088 -0.24623187 -12.524932 0 847400 -12.524934 -12.524934 0.027003116 0.025485544 0.024388408 0.031135396 -12.524934 0 847500 -12.524934 -12.524934 0.00035763862 0.00084419417 0.00095766038 -0.00072893869 -12.524934 0 847600 -12.524934 -12.524934 -0.0012577448 -0.0013216666 -0.0013487758 -0.001102792 -12.524934 0 847628 -12.524934 -12.524934 -1.7034816e-05 -6.7740831e-05 -4.8766061e-05 6.5402444e-05 -12.524934 0 Loop time of 0.595541 on 1 procs for 330 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 = -12.5249228912 -12.5249338674 -12.5249338674 Force two-norm initial, final = 0.0486807 4.07214e-07 Force max component initial, final = 0.0353646 2.21536e-07 Final line search alpha, max atom move = 1 2.21536e-07 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56467 | 0.56467 | 0.56467 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071626 | 0.0071626 | 0.0071626 | 0.0 | 1.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.05 Other | | 0.02334 | | | 3.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 847628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847628 -12.521981 -12.521981 4.443029 11.292338 -9.8678314 11.904581 -12.521981 0 847700 -12.522079 -12.522079 -0.27527298 -1.0915073 0.14754547 0.1181429 -12.522079 0 847800 -12.522081 -12.522081 -0.063335204 -0.0020510143 -0.088999927 -0.09895467 -12.522081 0 847900 -12.522081 -12.522081 0.0021989181 -0.038115874 0.064677549 -0.019964921 -12.522081 0 848000 -12.522081 -12.522081 0.013890322 -0.028662467 -0.042456378 0.11278981 -12.522081 0 848100 -12.522081 -12.522081 1.159574e-06 -6.5836198e-05 -4.746071e-05 0.00011677563 -12.522081 0 848200 -12.522081 -12.522081 1.4624197e-05 -4.0271379e-05 -1.7266696e-05 0.00010141067 -12.522081 0 848300 -12.522081 -12.522081 2.0138806e-06 1.9002266e-06 7.7486822e-07 3.366547e-06 -12.522081 0 848341 -12.522081 -12.522081 8.2211715e-09 2.7531745e-09 1.6967322e-08 4.943018e-09 -12.522081 0 Loop time of 1.3551 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.521980828 -12.5220808829 -12.5220808829 Force two-norm initial, final = 0.0631952 3.60399e-10 Force max component initial, final = 0.0389425 7.39737e-11 Final line search alpha, max atom move = 1 7.39737e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 94.53 Neigh | 0.0039654 | 0.0039654 | 0.0039654 | 0.0 | 0.29 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 1.22 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.05279 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 848341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848341 -12.515271 -12.515271 10.194656 10.893548 -8.0862676 27.776689 -12.515271 0 848400 -12.515717 -12.515717 -0.1358718 0.56452943 -0.91868054 -0.053464275 -12.515717 0 848500 -12.515748 -12.515748 -0.014813849 -0.005451601 -0.011814685 -0.027175259 -12.515748 0 848600 -12.515748 -12.515748 0.0015889011 0.045527908 0.00074543988 -0.041506645 -12.515748 0 848700 -12.515748 -12.515748 0.044250358 0.055292805 0.036120708 0.041337563 -12.515748 0 848800 -12.515748 -12.515748 -0.0021982319 -0.0011146668 -0.0019505678 -0.0035294613 -12.515748 0 848900 -12.515748 -12.515748 -0.00012982683 -0.0005439984 -0.00021149627 0.00036601417 -12.515748 0 849000 -12.515748 -12.515748 1.2402106e-05 1.1858475e-05 1.1109729e-05 1.4238115e-05 -12.515748 0 849048 -12.515748 -12.515748 2.8108949e-08 1.0057604e-08 1.2522405e-08 6.1746839e-08 -12.515748 0 Loop time of 1.38524 on 1 procs for 707 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 = -12.5152714444 -12.5157481464 -12.5157481464 Force two-norm initial, final = 0.103002 1.32868e-08 Force max component initial, final = 0.0908761 2.44205e-09 Final line search alpha, max atom move = 0.5 1.22103e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3051 | 1.3051 | 1.3051 | 0.0 | 94.21 Neigh | 0.01176 | 0.01176 | 0.01176 | 0.0 | 0.85 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 1.21 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.05 Other | | 0.05085 | | | 3.67 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849048 -12.505714 -12.505714 16.092572 10.644711 -5.2765106 42.909514 -12.505714 0 849100 -12.506709 -12.506709 -0.23010226 -0.07324984 -0.70656926 0.089512308 -12.506709 0 849200 -12.506752 -12.506752 -0.011014677 0.016634159 -0.051497929 0.0018197381 -12.506752 0 849300 -12.506752 -12.506752 -0.0020890441 0.0018488747 0.0015696173 -0.0096856244 -12.506752 0 849400 -12.506752 -12.506752 -6.9753596e-05 -0.00014767752 -0.00012697821 6.5394951e-05 -12.506752 0 849403 -12.506752 -12.506752 4.4251167e-06 1.5822066e-06 5.8380364e-06 5.8551071e-06 -12.506752 0 Loop time of 0.776261 on 1 procs for 355 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.505714425 -12.506752045 -12.506752045 Force two-norm initial, final = 0.148644 5.50833e-07 Force max component initial, final = 0.140429 1.22879e-07 Final line search alpha, max atom move = 0.5 6.14393e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7267 | 0.7267 | 0.7267 | 0.0 | 93.62 Neigh | 0.013726 | 0.013726 | 0.013726 | 0.0 | 1.77 Comm | 0.009191 | 0.009191 | 0.009191 | 0.0 | 1.18 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.04 Other | | 0.02624 | | | 3.38 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 849403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849403 -12.494922 -12.494922 18.63357 7.0654177 -3.1142081 51.949501 -12.494922 0 849500 -12.496352 -12.496352 0.27392405 0.17973091 0.15230024 0.489741 -12.496352 0 849600 -12.496365 -12.496365 0.36774403 0.37487324 0.30911082 0.41924802 -12.496365 0 849700 -12.496368 -12.496368 -0.026220781 -0.14821758 -0.24760401 0.31715924 -12.496368 0 849800 -12.49637 -12.49637 0.006395771 0.0046340722 0.013347756 0.001205485 -12.49637 0 849900 -12.49637 -12.49637 0.00013332534 0.00045945269 -0.00039116773 0.00033169108 -12.49637 0 850000 -12.49637 -12.49637 0.00021539404 0.000558964 -1.596287e-05 0.00010318099 -12.49637 0 850100 -12.49637 -12.49637 2.1177978e-05 6.1813024e-05 1.8180224e-05 -1.6459313e-05 -12.49637 0 850107 -12.49637 -12.49637 4.9023283e-08 4.5897009e-07 -4.3518941e-07 1.2328917e-07 -12.49637 0 Loop time of 1.33072 on 1 procs for 704 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4949218131 -12.4963702802 -12.4963702802 Force two-norm initial, final = 0.175524 8.60685e-09 Force max component initial, final = 0.170097 2.08826e-09 Final line search alpha, max atom move = 0.5 1.04413e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 93.57 Neigh | 0.017074 | 0.017074 | 0.017074 | 0.0 | 1.28 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 1.27 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.05 Other | | 0.0508 | | | 3.82 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 850107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850107 -12.484099 -12.484099 18.162912 3.3379172 -2.6718666 53.822685 -12.484099 0 850200 -12.485649 -12.485649 -0.39066502 -1.1648105 0.0098889895 -0.01707358 -12.485649 0 850300 -12.485665 -12.485665 -0.043674099 0.003741403 -0.016458424 -0.11830527 -12.485665 0 850400 -12.485666 -12.485666 -0.0073176245 -0.0076401662 0.0080688171 -0.022381524 -12.485666 0 850500 -12.485666 -12.485666 0.0057727171 0.0067915454 0.0050672429 0.0054593629 -12.485666 0 850600 -12.485666 -12.485666 -0.0020705491 -0.0019944999 -0.0052937269 0.0010765795 -12.485666 0 850700 -12.485666 -12.485666 0.0035083269 0.0057554779 0.0021558466 0.002613656 -12.485666 0 850800 -12.485666 -12.485666 -0.00043774225 -0.00032669852 -0.00046470473 -0.0005218235 -12.485666 0 850900 -12.485666 -12.485666 -5.0044553e-05 -6.8553098e-05 -4.8261457e-05 -3.3319105e-05 -12.485666 0 850970 -12.485666 -12.485666 -0.00013712631 7.0293435e-05 -0.000274831 -0.00020684137 -12.485666 0 Loop time of 1.74835 on 1 procs for 863 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4840994265 -12.4856657306 -12.4856657306 Force two-norm initial, final = 0.180671 1.18146e-06 Force max component initial, final = 0.176334 9.00939e-07 Final line search alpha, max atom move = 1 9.00939e-07 Iterations, force evaluations = 863 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6222 | 1.6222 | 1.6222 | 0.0 | 92.78 Neigh | 0.016037 | 0.016037 | 0.016037 | 0.0 | 0.92 Comm | 0.044784 | 0.044784 | 0.044784 | 0.0 | 2.56 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.0643 | | | 3.68 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850970 -12.47398 -12.47398 17.901991 0.75018027 -1.1067096 54.062502 -12.47398 0 851000 -12.475362 -12.475362 -0.74404919 -0.26416264 2.1032326 -4.0712176 -12.475362 0 851100 -12.475481 -12.475481 -1.4659694 -1.2849209 -0.68422079 -2.4287664 -12.475481 0 851200 -12.475484 -12.475484 0.015083274 -0.021192786 0.084355129 -0.017912521 -12.475484 0 851300 -12.475484 -12.475484 0.0063275598 0.06110974 -0.035827066 -0.0062999948 -12.475484 0 851400 -12.475484 -12.475484 -0.024060154 -0.038139517 -0.046781912 0.012740966 -12.475484 0 851500 -12.475484 -12.475484 -0.0053736106 -0.0051192232 -0.0051242551 -0.0058773536 -12.475484 0 851600 -12.475484 -12.475484 -0.0059428087 -0.0037845606 -0.0022136397 -0.011830226 -12.475484 0 851700 -12.475484 -12.475484 0.0039694441 0.0086944623 0.00029067952 0.0029231906 -12.475484 0 851800 -12.475484 -12.475484 0.00019602763 0.0005480614 -8.4469547e-05 0.00012449103 -12.475484 0 851900 -12.475484 -12.475484 4.4388527e-05 8.9816555e-05 -8.7307968e-06 5.2079822e-05 -12.475484 0 852000 -12.475484 -12.475484 4.6234318e-06 8.6579564e-06 -2.6603976e-07 5.4783786e-06 -12.475484 0 852027 -12.475484 -12.475484 3.8022002e-10 -1.3167871e-09 -3.3589865e-09 5.8164337e-09 -12.475484 0 Loop time of 2.09923 on 1 procs for 1057 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4739802841 -12.4754842799 -12.4754842799 Force two-norm initial, final = 0.180872 3.51204e-10 Force max component initial, final = 0.17723 9.02047e-11 Final line search alpha, max atom move = 0.5 4.51024e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9694 | 1.9694 | 1.9694 | 0.0 | 93.82 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 1.07 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 1.26 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.05 Other | | 0.07976 | | | 3.80 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 852027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852027 -12.46497 -12.46497 16.404716 0.374261 -1.1621445 50.002032 -12.46497 0 852100 -12.466253 -12.466253 -0.4521734 0.23956598 -0.60099274 -0.99509343 -12.466253 0 852200 -12.466288 -12.466288 -0.032793718 -0.076598751 -0.025240469 0.0034580648 -12.466288 0 852300 -12.466288 -12.466288 -0.091747067 -0.12087026 -0.07477689 -0.079594053 -12.466288 0 852400 -12.466289 -12.466289 0.0051413131 0.0077344388 0.0046758792 0.0030136214 -12.466289 0 852500 -12.466289 -12.466289 0.0028824843 -0.0092159817 0.013995859 0.0038675755 -12.466289 0 852600 -12.466289 -12.466289 -3.6519468e-05 0.00056852378 -0.00056644257 -0.00011163961 -12.466289 0 852700 -12.466289 -12.466289 9.3731498e-06 2.0138767e-05 1.0527302e-07 7.8754095e-06 -12.466289 0 852733 -12.466289 -12.466289 -1.4231105e-09 1.4493841e-07 2.4572989e-08 -1.7378073e-07 -12.466289 0 Loop time of 1.36573 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4649702632 -12.4662885852 -12.4662885852 Force two-norm initial, final = 0.167368 7.32571e-09 Force max component initial, final = 0.16402 1.83138e-09 Final line search alpha, max atom move = 0.5 9.15691e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 93.61 Neigh | 0.015456 | 0.015456 | 0.015456 | 0.0 | 1.13 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 1.28 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.05348 | | | 3.92 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 852733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852733 -12.457148 -12.457148 14.149073 -1.7149409 -0.69207439 44.854234 -12.457148 0 852800 -12.458169 -12.458169 -1.207259 0.35697009 -0.18697168 -3.7917753 -12.458169 0 852900 -12.45819 -12.45819 0.028691876 0.028950299 0.02276902 0.034356309 -12.45819 0 853000 -12.45819 -12.45819 0.043005486 0.05105799 0.14566528 -0.067706817 -12.45819 0 853100 -12.45819 -12.45819 0.090104377 0.05855805 0.10068934 0.11106574 -12.45819 0 853200 -12.45819 -12.45819 -0.022051124 -0.0058478607 -0.04105644 -0.019249072 -12.45819 0 853300 -12.45819 -12.45819 -0.0013892419 -0.0047815501 -0.0136075 0.014221325 -12.45819 0 853400 -12.45819 -12.45819 0.0026090484 -0.002197495 0.0054018544 0.0046227859 -12.45819 0 853500 -12.45819 -12.45819 5.482507e-05 0.00044070704 0.00093061308 -0.0012068449 -12.45819 0 853600 -12.45819 -12.45819 4.6215846e-05 -0.00057238255 0.00012792414 0.00058310594 -12.45819 0 853700 -12.45819 -12.45819 -4.3513137e-05 -0.00054253114 0.0010512769 -0.0006392852 -12.45819 0 853795 -12.45819 -12.45819 -8.199286e-08 8.6489504e-06 -2.1000395e-05 1.2105466e-05 -12.45819 0 Loop time of 2.04436 on 1 procs for 1062 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4571478575 -12.4581903767 -12.4581903767 Force two-norm initial, final = 0.150227 2.01003e-07 Force max component initial, final = 0.147224 6.89621e-08 Final line search alpha, max atom move = 0.5 3.44811e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 94.27 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 0.56 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 1.26 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.07881 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 31 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 : 853795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853795 -12.457885 -12.457885 0.50444541 0.11857158 -0.19156839 1.586333 -12.457885 0 853800 -12.457885 -12.457885 -0.31349592 -0.19414579 0.043510452 -0.78985243 -12.457885 0 853900 -12.457886 -12.457886 0.0021616996 0.0031783828 0.0040169634 -0.00071024742 -12.457886 0 854000 -12.457886 -12.457886 -0.0051689163 -0.0067840767 -0.0070903618 -0.0016323105 -12.457886 0 854100 -12.457886 -12.457886 0.0012902695 0.00049567813 0.00091600533 0.002459125 -12.457886 0 854150 -12.457886 -12.457886 1.0241612e-07 4.3419518e-07 -2.7709784e-07 1.5015102e-07 -12.457886 0 Loop time of 0.683365 on 1 procs for 355 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4578845028 -12.4578859645 -12.4578859645 Force two-norm initial, final = 0.0053572 2.14952e-07 Force max component initial, final = 0.00520958 4.50462e-08 Final line search alpha, max atom move = 0.5 2.25231e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64932 | 0.64932 | 0.64932 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079939 | 0.0079939 | 0.0079939 | 0.0 | 1.17 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.05 Other | | 0.02568 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 854150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854150 -12.450104 -12.450104 12.83625 -1.6180329 -0.16429998 40.291081 -12.450104 0 854200 -12.450895 -12.450895 -0.099143427 0.065217335 -0.18453778 -0.17810983 -12.450895 0 854300 -12.450929 -12.450929 0.05790598 0.036714065 0.38644698 -0.24944311 -12.450929 0 854400 -12.450929 -12.450929 0.053215884 -0.022084557 0.019456335 0.16227588 -12.450929 0 854500 -12.45093 -12.45093 0.033217568 0.18367209 -0.033844088 -0.050175299 -12.45093 0 854600 -12.45093 -12.45093 -0.0066583237 0.0044288209 -0.015795916 -0.0086078759 -12.45093 0 854700 -12.45093 -12.45093 -0.00059894668 0.0020751514 -0.0023540495 -0.001517942 -12.45093 0 854800 -12.45093 -12.45093 -3.6665511e-05 3.1038444e-05 -7.9405513e-05 -6.1629465e-05 -12.45093 0 854822 -12.45093 -12.45093 -4.6207923e-05 -5.9433018e-05 -0.00022570176 0.00014651101 -12.45093 0 Loop time of 1.38075 on 1 procs for 672 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 = -12.4501041378 -12.4509297719 -12.4509297719 Force two-norm initial, final = 0.134862 9.38287e-07 Force max component initial, final = 0.13232 7.41564e-07 Final line search alpha, max atom move = 1 7.41564e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 94.31 Neigh | 0.014085 | 0.014085 | 0.014085 | 0.0 | 1.02 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 1.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.04764 | | | 3.45 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 854822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854822 -12.444471 -12.444471 10.807566 -1.8734051 -0.043023524 34.339125 -12.444471 0 854900 -12.445067 -12.445067 -3.0885191 -3.0773367 -4.2030822 -1.9851383 -12.445067 0 855000 -12.445075 -12.445075 0.071837774 0.097081317 0.063407187 0.055024819 -12.445075 0 855100 -12.445075 -12.445075 -0.028358955 -0.043094397 0.031505328 -0.073487798 -12.445075 0 855200 -12.445076 -12.445076 0.020028714 0.012397435 0.032186235 0.015502472 -12.445076 0 855300 -12.445076 -12.445076 0.0046887745 0.0065633588 0.0054123939 0.0020905707 -12.445076 0 855400 -12.445076 -12.445076 -0.0028611389 -0.014771844 0.00042016375 0.0057682641 -12.445076 0 855469 -12.445076 -12.445076 0.00109224 0.0013917941 0.00068494646 0.0011999794 -12.445076 0 Loop time of 2.15231 on 1 procs for 647 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4444707671 -12.4450755249 -12.4450755249 Force two-norm initial, final = 0.11502 6.62273e-06 Force max component initial, final = 0.112831 4.57537e-06 Final line search alpha, max atom move = 1 4.57537e-06 Iterations, force evaluations = 647 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0335 | 2.0335 | 2.0335 | 0.0 | 94.48 Neigh | 0.011873 | 0.011873 | 0.011873 | 0.0 | 0.55 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 1.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.03 Other | | 0.06798 | | | 3.16 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 855469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855469 -12.439852 -12.439852 8.8593164 -1.8681309 0.015637944 28.430442 -12.439852 0 855500 -12.440243 -12.440243 -2.0283005 -3.2779059 -1.5399619 -1.2670337 -12.440243 0 855600 -12.44027 -12.44027 0.13900895 0.21500167 0.020119792 0.18190538 -12.44027 0 855700 -12.440271 -12.440271 -0.02425433 -0.17974177 0.064293576 0.042685205 -12.440271 0 855800 -12.440271 -12.440271 0.018925275 0.0033126843 0.035450974 0.018012165 -12.440271 0 855900 -12.440271 -12.440271 -0.008193741 -0.011426597 -0.011757285 -0.0013973406 -12.440271 0 856000 -12.440271 -12.440271 0.0030255003 0.0021996826 0.0023167471 0.0045600712 -12.440271 0 856100 -12.440271 -12.440271 -0.0026455538 8.6148659e-05 0.00013414927 -0.0081569595 -12.440271 0 856200 -12.440271 -12.440271 -0.000245537 -0.00033896913 -0.00016645108 -0.00023119079 -12.440271 0 856300 -12.440271 -12.440271 -0.00024892885 -0.00070124451 0.00015807111 -0.00020361316 -12.440271 0 856380 -12.440271 -12.440271 -0.00015608748 -4.8664694e-05 -0.00026396323 -0.00015563452 -12.440271 0 Loop time of 2.95556 on 1 procs for 911 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 = -12.4398517059 -12.4402708835 -12.4402708835 Force two-norm initial, final = 0.0952964 1.02301e-06 Force max component initial, final = 0.0934573 8.67999e-07 Final line search alpha, max atom move = 1 8.67999e-07 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8228 | 2.8228 | 2.8228 | 0.0 | 95.51 Neigh | 0.0091622 | 0.0091622 | 0.0091622 | 0.0 | 0.31 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03 Other | | 0.101 | | | 3.42 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 856380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856380 -12.436184 -12.436184 7.013717 -1.6853129 0.03511664 22.691347 -12.436184 0 856400 -12.436425 -12.436425 -5.8685436 -5.1086894 -4.8084381 -7.6885034 -12.436425 0 856500 -12.436454 -12.436454 -0.0051357345 -0.062518926 0.1012924 -0.054180675 -12.436454 0 856600 -12.436455 -12.436455 0.031406594 0.054608215 -0.061186245 0.10079781 -12.436455 0 856700 -12.436455 -12.436455 -0.030637197 0.016743537 -0.059567323 -0.049087804 -12.436455 0 856800 -12.436455 -12.436455 0.00094676728 -0.0002242189 0.0016063639 0.0014581569 -12.436455 0 856900 -12.436455 -12.436455 -4.7918362e-05 -0.00022583842 0.00019652125 -0.00011443791 -12.436455 0 857000 -12.436455 -12.436455 1.3338973e-05 4.7898513e-05 2.5170413e-05 -3.3052008e-05 -12.436455 0 857086 -12.436455 -12.436455 -1.1884541e-09 3.7359324e-08 -3.4350035e-08 -6.5746509e-09 -12.436455 0 Loop time of 1.94757 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4361841766 -12.4364548598 -12.4364548598 Force two-norm initial, final = 0.0761086 1.47796e-09 Force max component initial, final = 0.0746196 3.84813e-10 Final line search alpha, max atom move = 0.5 1.92406e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7677 | 1.7677 | 1.7677 | 0.0 | 90.76 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 1.44 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 0.96 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.04 Other | | 0.1323 | | | 6.79 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 857086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857086 -12.433413 -12.433413 5.2759868 -1.3804475 0.034453089 17.173955 -12.433413 0 857100 -12.43354 -12.43354 -1.2671592 -3.4015262 3.8641247 -4.264076 -12.43354 0 857200 -12.433569 -12.433569 -0.39768137 -0.2886386 -0.50024205 -0.40416347 -12.433569 0 857300 -12.43357 -12.43357 0.049576704 0.093281429 0.1691464 -0.11369771 -12.43357 0 857400 -12.43357 -12.43357 -0.021897004 -0.0031952002 -0.056560438 -0.0059353748 -12.43357 0 857500 -12.43357 -12.43357 0.0040523803 -0.012216922 0.033709422 -0.0093353587 -12.43357 0 857600 -12.43357 -12.43357 0.0017664925 0.0046570187 0.0011468069 -0.00050434813 -12.43357 0 857700 -12.43357 -12.43357 -0.00044960118 -7.5176981e-05 -0.00085590115 -0.00041772542 -12.43357 0 857797 -12.43357 -12.43357 6.9927185e-08 6.6496e-07 -7.476982e-07 2.9251976e-07 -12.43357 0 Loop time of 1.93096 on 1 procs for 711 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4334126875 -12.4335700641 -12.4335700641 Force two-norm initial, final = 0.0576326 1.43644e-07 Force max component initial, final = 0.0564932 3.13814e-08 Final line search alpha, max atom move = 0.5 1.56907e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8415 | 1.8415 | 1.8415 | 0.0 | 95.37 Neigh | 0.0084727 | 0.0084727 | 0.0084727 | 0.0 | 0.44 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.04 Other | | 0.06113 | | | 3.17 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 857797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857797 -12.431492 -12.431492 3.6344954 -1.0001824 0.021673336 11.881995 -12.431492 0 857800 -12.431498 -12.431498 2.2882307 1.2117482 0.9936068 4.659337 -12.431498 0 857900 -12.431568 -12.431568 0.12813293 0.16447318 0.11751402 0.10241159 -12.431568 0 858000 -12.431568 -12.431568 0.030447957 0.0087801964 0.026852247 0.055711427 -12.431568 0 858100 -12.431569 -12.431569 0.026066457 0.038894146 -0.003345423 0.04265065 -12.431569 0 858200 -12.431569 -12.431569 0.010087054 -0.12504447 0.065919881 0.089385751 -12.431569 0 858300 -12.431569 -12.431569 0.005713824 -0.023287443 0.038106042 0.0023228729 -12.431569 0 858400 -12.431569 -12.431569 0.002060942 0.040085212 -0.019195478 -0.014706908 -12.431569 0 858500 -12.431569 -12.431569 -0.0063433186 -0.0019048706 -0.013629865 -0.0034952199 -12.431569 0 858600 -12.431569 -12.431569 -0.0020284011 -0.0024504752 -0.00090722105 -0.0027275069 -12.431569 0 858700 -12.431569 -12.431569 -0.0011528542 -0.0019607526 -0.00035935681 -0.0011384533 -12.431569 0 858800 -12.431569 -12.431569 -0.00011721372 0.00033047189 -0.00068624066 4.1276098e-06 -12.431569 0 858900 -12.431569 -12.431569 -0.00011913507 -0.00012879759 -0.00010485365 -0.00012375397 -12.431569 0 858928 -12.431569 -12.431569 -0.00016968202 -0.00012592769 -0.00022438691 -0.00015873145 -12.431569 0 Loop time of 2.96261 on 1 procs for 1131 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 = -12.431492378 -12.4315689238 -12.4315689238 Force two-norm initial, final = 0.0398878 1.0021e-06 Force max component initial, final = 0.0390947 7.384e-07 Final line search alpha, max atom move = 1 7.384e-07 Iterations, force evaluations = 1131 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.829 | 2.829 | 2.829 | 0.0 | 95.49 Neigh | 0.0036268 | 0.0036268 | 0.0036268 | 0.0 | 0.12 Comm | 0.029665 | 0.029665 | 0.029665 | 0.0 | 1.00 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.04 Other | | 0.09885 | | | 3.34 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 858928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858928 -12.430391 -12.430391 2.0737259 -0.5788175 0.0024335862 6.7975615 -12.430391 0 859000 -12.430416 -12.430416 0.10252376 0.15175317 0.12667857 0.029139549 -12.430416 0 859100 -12.430417 -12.430417 -0.031380558 -0.0054035781 0.033134345 -0.12187244 -12.430417 0 859200 -12.430417 -12.430417 -0.015353596 -0.060590202 -0.00092246846 0.015451881 -12.430417 0 859300 -12.430417 -12.430417 0.04109376 0.052709074 0.036311538 0.034260667 -12.430417 0 859400 -12.430417 -12.430417 0.0084993655 0.010133782 0.0081258537 0.007238461 -12.430417 0 859500 -12.430417 -12.430417 0.0014829937 0.001611838 0.0020348386 0.00080230431 -12.430417 0 859600 -12.430417 -12.430417 0.0014134496 0.0014038383 0.0021427537 0.00069375695 -12.430417 0 859700 -12.430417 -12.430417 -0.00050640803 -0.00066102442 8.8286852e-05 -0.00094648653 -12.430417 0 859739 -12.430417 -12.430417 0.00017701453 0.00028747899 0.00048347509 -0.00023991048 -12.430417 0 Loop time of 2.00811 on 1 procs for 811 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 = -12.4303911835 -12.4304166645 -12.4304166645 Force two-norm initial, final = 0.0228221 2.15145e-06 Force max component initial, final = 0.0223694 1.59116e-06 Final line search alpha, max atom move = 1 1.59116e-06 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.897 | 1.897 | 1.897 | 0.0 | 94.47 Neigh | 0.0026658 | 0.0026658 | 0.0026658 | 0.0 | 0.13 Comm | 0.021007 | 0.021007 | 0.021007 | 0.0 | 1.05 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.05 Other | | 0.08635 | | | 4.30 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 859739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859739 -12.430091 -12.430091 0.57688122 -0.14245201 -0.018748829 1.8918445 -12.430091 0 859800 -12.430093 -12.430093 -0.059874993 -0.067847472 -0.14869953 0.036922023 -12.430093 0 859900 -12.430093 -12.430093 -0.0022750206 -0.0029615511 6.8195943e-05 -0.0039317065 -12.430093 0 860000 -12.430093 -12.430093 0.00040726703 0.00027762162 0.0039960027 -0.0030518232 -12.430093 0 860100 -12.430093 -12.430093 -0.00010548334 4.5067152e-05 -0.00016198897 -0.00019952819 -12.430093 0 860133 -12.430093 -12.430093 -5.8970649e-05 -2.2666733e-06 -3.8384642e-05 -0.00013626063 -12.430093 0 Loop time of 1.01128 on 1 procs for 394 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 = -12.4300906214 -12.4300926318 -12.4300926318 Force two-norm initial, final = 0.00634733 4.86326e-07 Force max component initial, final = 0.00622628 4.4845e-07 Final line search alpha, max atom move = 1 4.4845e-07 Iterations, force evaluations = 394 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96521 | 0.96521 | 0.96521 | 0.0 | 95.44 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 1.02 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.04 Other | | 0.03446 | | | 3.41 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 860133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860133 -12.430586 -12.430586 -0.87484883 0.2855824 -0.041844847 -2.868284 -12.430586 0 860200 -12.430591 -12.430591 0.19192447 0.175839 0.17860285 0.22133158 -12.430591 0 860300 -12.430591 -12.430591 -0.016102525 -0.030622577 -0.0071606567 -0.01052434 -12.430591 0 860400 -12.430591 -12.430591 0.0025495796 -0.0030187042 0.0022204572 0.0084469857 -12.430591 0 860500 -12.430591 -12.430591 -0.00066971881 -0.0029322317 0.001673171 -0.00075009567 -12.430591 0 860600 -12.430591 -12.430591 0.0001425303 0.00032823367 -4.668062e-05 0.00014603786 -12.430591 0 860700 -12.430591 -12.430591 -0.00025165179 -0.00045307678 3.6929085e-06 -0.00030557152 -12.430591 0 860800 -12.430591 -12.430591 4.9584007e-05 0.00011456894 -1.0829175e-05 4.5012256e-05 -12.430591 0 860839 -12.430591 -12.430591 -2.0111483e-09 -2.3181539e-08 1.2934151e-08 4.2139436e-09 -12.430591 0 Loop time of 1.7353 on 1 procs for 706 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4305860983 -12.4305908026 -12.4305908026 Force two-norm initial, final = 0.00964358 1.1757e-08 Force max component initial, final = 0.00944011 3.25349e-09 Final line search alpha, max atom move = 0.5 1.62674e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6526 | 1.6526 | 1.6526 | 0.0 | 95.24 Neigh | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 1.06 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.06233 | | | 3.59 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 860839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860839 -12.431887 -12.431887 -2.2976077 0.68660435 -0.063268979 -7.5161583 -12.431887 0 860900 -12.431917 -12.431917 0.17248655 -0.03602454 0.36791906 0.18556513 -12.431917 0 861000 -12.431919 -12.431919 -0.13484564 0.072938107 -0.34915649 -0.12831853 -12.431919 0 861100 -12.43192 -12.43192 0.031586894 0.027175664 0.12381902 -0.056234007 -12.43192 0 861200 -12.43192 -12.43192 -0.086919862 -0.086906077 -0.14419595 -0.029657561 -12.43192 0 861300 -12.43192 -12.43192 -0.0030060193 -0.0012162687 -0.0076401605 -0.00016162866 -12.43192 0 861400 -12.43192 -12.43192 6.1447805e-05 2.105457e-05 9.8211266e-05 6.5077579e-05 -12.43192 0 861437 -12.43192 -12.43192 0.00037945656 0.00044306365 0.00036705082 0.00032825522 -12.43192 0 Loop time of 1.45722 on 1 procs for 598 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 = -12.4318869734 -12.4319198933 -12.4319198933 Force two-norm initial, final = 0.0252495 2.18756e-06 Force max component initial, final = 0.0247362 1.45798e-06 Final line search alpha, max atom move = 1 1.45798e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 94.39 Neigh | 0.0026255 | 0.0026255 | 0.0026255 | 0.0 | 0.18 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 1.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.04 Other | | 0.06315 | | | 4.33 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 861437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861437 -12.434016 -12.434016 -3.7070792 1.0415327 -0.08118656 -12.081584 -12.434016 0 861500 -12.434102 -12.434102 0.0043460787 0.0053869046 0.0081543307 -0.00050299917 -12.434102 0 861600 -12.434103 -12.434103 0.023122169 0.035771767 -0.0079840892 0.041578829 -12.434103 0 861700 -12.434103 -12.434103 0.040815994 0.012988804 0.1018424 0.0076167761 -12.434103 0 861800 -12.434103 -12.434103 -0.046669115 -0.038924528 -0.053587946 -0.047494872 -12.434103 0 861900 -12.434103 -12.434103 0.00062843224 0.0011081588 0.00024561362 0.00053152428 -12.434103 0 861943 -12.434103 -12.434103 -0.00036655976 -0.000401656 -0.00034212635 -0.00035589693 -12.434103 0 Loop time of 1.28105 on 1 procs for 506 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4340164122 -12.4341031651 -12.4341031651 Force two-norm initial, final = 0.0405672 2.09829e-06 Force max component initial, final = 0.0397569 1.32147e-06 Final line search alpha, max atom move = 1 1.32147e-06 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2142 | 1.2142 | 1.2142 | 0.0 | 94.78 Neigh | 0.0072854 | 0.0072854 | 0.0072854 | 0.0 | 0.57 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 1.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.04 Other | | 0.04456 | | | 3.48 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 861943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861943 -12.437011 -12.437011 -5.118366 1.3279758 -0.093956164 -16.589118 -12.437011 0 862000 -12.437172 -12.437172 -0.17284423 -1.381916 0.21315039 0.65023292 -12.437172 0 862100 -12.437178 -12.437178 0.012501049 -0.0091811167 0.052486505 -0.0058022403 -12.437178 0 862200 -12.437178 -12.437178 0.0003805719 0.0012945545 -0.00058013399 0.00042729517 -12.437178 0 862297 -12.437178 -12.437178 1.7111714e-06 6.4547756e-05 -3.8877754e-05 -2.0536488e-05 -12.437178 0 Loop time of 0.854423 on 1 procs for 354 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4370108484 -12.4371777669 -12.4371777669 Force two-norm initial, final = 0.0556725 3.28449e-07 Force max component initial, final = 0.0545799 2.12311e-07 Final line search alpha, max atom move = 0.5 1.06155e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80439 | 0.80439 | 0.80439 | 0.0 | 94.14 Neigh | 0.0084116 | 0.0084116 | 0.0084116 | 0.0 | 0.98 Comm | 0.010253 | 0.010253 | 0.010253 | 0.0 | 1.20 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.04 Other | | 0.03092 | | | 3.62 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 862297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862297 -12.440919 -12.440919 -6.5395998 1.5244716 -0.094543689 -21.048727 -12.440919 0 862300 -12.440937 -12.440937 1.683324 -4.400609 -2.0107964 11.461377 -12.440937 0 862400 -12.441192 -12.441192 -0.38213979 -0.13993213 -0.38483599 -0.62165124 -12.441192 0 862500 -12.441193 -12.441193 0.014955427 0.053450212 0.028138282 -0.036722212 -12.441193 0 862600 -12.441193 -12.441193 0.0088009923 0.011525927 0.00070265678 0.014174393 -12.441193 0 862700 -12.441193 -12.441193 0.010790107 0.01105273 0.022864886 -0.0015472958 -12.441193 0 862800 -12.441193 -12.441193 0.016232838 0.013773761 0.021721932 0.01320282 -12.441193 0 862900 -12.441193 -12.441193 0.0049294582 0.0017072949 0.005005761 0.0080753188 -12.441193 0 863000 -12.441193 -12.441193 -0.001206236 -0.0017449989 -0.0017844588 -8.9250386e-05 -12.441193 0 863065 -12.441193 -12.441193 -0.00023231661 -0.00023479886 -0.00017740114 -0.00028474984 -12.441193 0 Loop time of 2.42254 on 1 procs for 768 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4409186385 -12.441193131 -12.441193131 Force two-norm initial, final = 0.0705954 1.97302e-06 Force max component initial, final = 0.069235 9.36616e-07 Final line search alpha, max atom move = 1 9.36616e-07 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3376 | 2.3376 | 2.3376 | 0.0 | 96.49 Neigh | 0.006218 | 0.006218 | 0.006218 | 0.0 | 0.26 Comm | 0.019301 | 0.019301 | 0.019301 | 0.0 | 0.80 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.03 Other | | 0.05856 | | | 2.42 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 863065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863065 -12.445797 -12.445797 -7.9774229 1.5993248 -0.07621913 -25.455374 -12.445797 0 863100 -12.446171 -12.446171 -0.97871776 -1.5601812 -1.2713887 -0.10458341 -12.446171 0 863200 -12.446206 -12.446206 -0.051022683 -0.13744034 0.14201566 -0.15764337 -12.446206 0 863300 -12.446207 -12.446207 0.039738007 0.015415161 0.066499025 0.037299834 -12.446207 0 863400 -12.446207 -12.446207 0.025563901 -0.021096726 0.086960057 0.010828374 -12.446207 0 863500 -12.446207 -12.446207 -0.016465422 -0.018340679 -0.021406363 -0.0096492224 -12.446207 0 863600 -12.446207 -12.446207 -0.0029191182 -0.0036012008 -0.0061434823 0.00098732849 -12.446207 0 863700 -12.446207 -12.446207 -0.00073769871 -0.0013454923 -0.0033753321 0.0025077283 -12.446207 0 863800 -12.446207 -12.446207 3.6258276e-05 6.1320731e-05 2.587913e-05 2.1574967e-05 -12.446207 0 863818 -12.446207 -12.446207 0.00070985809 0.00062068869 0.00044579968 0.0010630859 -12.446207 0 Loop time of 2.2227 on 1 procs for 753 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 = -12.4457971171 -12.446207445 -12.446207445 Force two-norm initial, final = 0.0853161 4.35483e-06 Force max component initial, final = 0.0837029 3.49565e-06 Final line search alpha, max atom move = 1 3.49565e-06 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0782 | 2.0782 | 2.0782 | 0.0 | 93.50 Neigh | 0.013084 | 0.013084 | 0.013084 | 0.0 | 0.59 Comm | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.83 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.112 | | | 5.04 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 863818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863818 -12.451777 -12.451777 -8.1137432 3.3349736 0.13392215 -27.810125 -12.451777 0 863900 -12.452307 -12.452307 -0.40228126 -1.7366571 0.21689078 0.31292253 -12.452307 0 864000 -12.45231 -12.45231 0.17778073 0.099810739 0.33548241 0.09804904 -12.45231 0 864100 -12.452311 -12.452311 0.072037461 0.10086055 -0.083427465 0.19867929 -12.452311 0 864200 -12.452313 -12.452313 -0.020557682 0.057397476 0.081457218 -0.20052774 -12.452313 0 864300 -12.452313 -12.452313 -0.0026954267 -0.01142484 0.0058708907 -0.0025323306 -12.452313 0 864400 -12.452313 -12.452313 -0.0010814481 -0.0017111224 -0.00040782245 -0.0011253995 -12.452313 0 864404 -12.452313 -12.452313 -0.00024455998 0.00066668258 -0.00074148208 -0.00065888044 -12.452313 0 Loop time of 2.1816 on 1 procs for 586 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 = -12.4517768641 -12.4523126643 -12.4523126643 Force two-norm initial, final = 0.0938389 4.71532e-06 Force max component initial, final = 0.0914102 2.43635e-06 Final line search alpha, max atom move = 1 2.43635e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9987 | 1.9987 | 1.9987 | 0.0 | 91.62 Neigh | 0.070581 | 0.070581 | 0.070581 | 0.0 | 3.24 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.68 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.016325 | 0.016325 | 0.016325 | 0.0 | 0.75 Other | | 0.08098 | | | 3.71 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 864404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864404 -12.458811 -12.458811 -10.878165 1.1518078 0.066879457 -33.853183 -12.458811 0 864500 -12.459562 -12.459562 -0.42854124 -0.39649245 -0.11502211 -0.77410915 -12.459562 0 864600 -12.459568 -12.459568 0.0683547 0.16983212 0.14486426 -0.10963228 -12.459568 0 864700 -12.45957 -12.45957 0.19195269 0.036001541 0.19586356 0.34399295 -12.45957 0 864800 -12.459572 -12.459572 -0.026122927 0.1192929 -0.15303085 -0.04463083 -12.459572 0 864900 -12.459572 -12.459572 -0.025495882 0.003830107 -0.095225256 0.014907503 -12.459572 0 865000 -12.459572 -12.459572 0.10678353 0.022335432 0.10043435 0.19758081 -12.459572 0 865100 -12.459572 -12.459572 -0.027826755 -0.068013639 0.00059139884 -0.016058026 -12.459572 0 865200 -12.459573 -12.459573 -0.020256712 -0.015782109 -0.013335206 -0.031652822 -12.459573 0 865300 -12.459573 -12.459573 -0.00048386919 0.0018806515 0.0010771612 -0.0044094203 -12.459573 0 865400 -12.459573 -12.459573 0.0014432387 0.0015506324 0.0016642764 0.0011148072 -12.459573 0 865500 -12.459573 -12.459573 0.0007496398 6.5290683e-05 0.0015271049 0.00065652376 -12.459573 0 865555 -12.459573 -12.459573 4.2610034e-05 -0.0013353327 0.0010715323 0.00039163055 -12.459573 0 Loop time of 2.49087 on 1 procs for 1151 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 = -12.4588111481 -12.4595725273 -12.4595725273 Force two-norm initial, final = 0.113287 6.0558e-06 Force max component initial, final = 0.111228 4.38477e-06 Final line search alpha, max atom move = 1 4.38477e-06 Iterations, force evaluations = 1151 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3596 | 2.3596 | 2.3596 | 0.0 | 94.73 Neigh | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.60 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 1.12 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.08715 | | | 3.50 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 37 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 : 865555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865555 -12.466981 -12.466981 -12.931824 -0.36310493 0.18442887 -38.616796 -12.466981 0 865600 -12.467929 -12.467929 3.0963012 3.7000327 1.1207807 4.46809 -12.467929 0 865700 -12.467991 -12.467991 0.007098691 0.02346622 -0.026019635 0.023849487 -12.467991 0 865800 -12.467992 -12.467992 -0.0082425559 0.0047090173 -0.031953189 0.0025165037 -12.467992 0 865900 -12.467992 -12.467992 -0.013599179 0.0041212294 -0.026111977 -0.01880679 -12.467992 0 866000 -12.467992 -12.467992 0.013851514 -0.00033000701 0.026610141 0.015274409 -12.467992 0 866100 -12.467992 -12.467992 0.001412504 0.0080292228 -0.00051697889 -0.0032747321 -12.467992 0 866200 -12.467992 -12.467992 -0.0010277018 -0.00074045284 -0.0018944993 -0.00044815339 -12.467992 0 866267 -12.467992 -12.467992 -1.4933141e-06 -3.8215908e-06 9.3744102e-07 -1.5957924e-06 -12.467992 0 Loop time of 1.47099 on 1 procs for 712 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4669812126 -12.4679916899 -12.4679916899 Force two-norm initial, final = 0.129072 3.36086e-07 Force max component initial, final = 0.126813 6.99535e-08 Final line search alpha, max atom move = 0.5 3.49768e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 93.24 Neigh | 0.014223 | 0.014223 | 0.014223 | 0.0 | 0.97 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 1.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.06748 | | | 4.59 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 866267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866267 -12.476477 -12.476477 -13.658932 -0.67716005 0.8315744 -41.131212 -12.476477 0 866300 -12.477538 -12.477538 -3.7716234 -3.0355559 -2.3507233 -5.928591 -12.477538 0 866400 -12.477647 -12.477647 0.027406397 0.12066057 -0.18920989 0.15076851 -12.477647 0 866500 -12.47765 -12.47765 0.010482182 -0.11467363 0.0020844555 0.14403572 -12.47765 0 866600 -12.47765 -12.47765 0.012260532 -0.0097360973 -0.01174567 0.058263362 -12.47765 0 866700 -12.477651 -12.477651 0.01454615 0.058717679 -0.038547206 0.023467977 -12.477651 0 866800 -12.477651 -12.477651 0.034043455 -0.013320694 0.042318822 0.073132238 -12.477651 0 866900 -12.477651 -12.477651 -0.031804931 -0.0098938607 -0.015321904 -0.070199028 -12.477651 0 867000 -12.477651 -12.477651 -0.0011356786 -0.0016789885 -0.00032871767 -0.0013993295 -12.477651 0 867100 -12.477651 -12.477651 -0.00021576449 3.5898045e-05 -0.00041586363 -0.00026732789 -12.477651 0 867123 -12.477651 -12.477651 3.9017618e-05 6.34808e-05 0.00016858304 -0.00011501099 -12.477651 0 Loop time of 1.88612 on 1 procs for 856 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4764770058 -12.4776508622 -12.4776508622 Force two-norm initial, final = 0.137587 1.0103e-06 Force max component initial, final = 0.134986 5.52946e-07 Final line search alpha, max atom move = 1 5.52946e-07 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7342 | 1.7342 | 1.7342 | 0.0 | 91.94 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 1.15 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 1.93 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.09287 | | | 4.92 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 867123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867123 -12.486941 -12.486941 -14.308511 -1.1552101 1.2882113 -43.058535 -12.486941 0 867200 -12.488221 -12.488221 -0.48639951 -1.8161495 -0.86087749 1.2178285 -12.488221 0 867300 -12.488253 -12.488253 0.0098401108 0.1331705 0.0035237906 -0.10717396 -12.488253 0 867400 -12.488254 -12.488254 0.087481254 0.10183361 0.049354906 0.11125524 -12.488254 0 867500 -12.488254 -12.488254 0.0064154864 0.027711115 -0.014748763 0.0062841076 -12.488254 0 867600 -12.488254 -12.488254 -0.014328156 0.022572404 -0.029567103 -0.03598977 -12.488254 0 867700 -12.488254 -12.488254 -0.00059792052 -0.00067679633 -0.00042128731 -0.00069567791 -12.488254 0 867800 -12.488254 -12.488254 -3.9717246e-06 -8.4656055e-06 -2.1805679e-06 -1.2690005e-06 -12.488254 0 867829 -12.488254 -12.488254 1.2838154e-09 2.4544312e-08 -1.3774203e-10 -2.0555123e-08 -12.488254 0 Loop time of 1.38711 on 1 procs for 706 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.486940678 -12.488254088 -12.488254088 Force two-norm initial, final = 0.144101 9.27596e-09 Force max component initial, final = 0.141223 2.08294e-09 Final line search alpha, max atom move = 0.5 1.04147e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 93.66 Neigh | 0.020078 | 0.020078 | 0.020078 | 0.0 | 1.45 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 1.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.05009 | | | 3.61 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 867829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867829 -12.497854 -12.497854 -14.943751 -3.6332137 2.0362658 -43.234306 -12.497854 0 867900 -12.499157 -12.499157 -0.34618716 -1.4302411 1.9387877 -1.5471081 -12.499157 0 868000 -12.499206 -12.499206 -0.052120373 -0.0014940831 -0.073773252 -0.081093784 -12.499206 0 868100 -12.499206 -12.499206 -0.025473817 -0.018862411 -0.034399641 -0.023159398 -12.499206 0 868200 -12.499206 -12.499206 -0.00056497693 0.00058268051 -0.009027851 0.0067502397 -12.499206 0 868300 -12.499206 -12.499206 0.0040490055 0.016943242 -0.0092360551 0.0044398298 -12.499206 0 868400 -12.499206 -12.499206 0.0065334395 0.011975828 0.0020107188 0.0056137719 -12.499206 0 868500 -12.499206 -12.499206 0.00098195091 0.0021797775 0.00027489767 0.00049117761 -12.499206 0 868600 -12.499206 -12.499206 -1.3430201e-05 -4.9749241e-05 -1.1209862e-05 2.06685e-05 -12.499206 0 868700 -12.499206 -12.499206 -3.7581674e-05 2.9504846e-06 -9.3389142e-05 -2.2306366e-05 -12.499206 0 868800 -12.499206 -12.499206 -4.6281832e-06 -1.2229897e-05 1.6462118e-06 -3.3008647e-06 -12.499206 0 868886 -12.499206 -12.499206 4.1290321e-10 5.3138243e-11 5.3244686e-10 6.5312454e-10 -12.499206 0 Loop time of 2.15972 on 1 procs for 1057 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.497854192 -12.4992063046 -12.4992063046 Force two-norm initial, final = 0.145232 5.00361e-11 Force max component initial, final = 0.14171 1.00052e-11 Final line search alpha, max atom move = 0.5 5.00262e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0343 | 2.0343 | 2.0343 | 0.0 | 94.19 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 1.09 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 1.17 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.05 Other | | 0.07545 | | | 3.49 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 868886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868886 -12.508465 -12.508465 -14.240666 -5.7597679 3.4177746 -40.380004 -12.508465 0 868900 -12.509434 -12.509434 -0.15883052 -1.3791573 0.75802028 0.14464545 -12.509434 0 869000 -12.509633 -12.509633 -0.55682318 0.0031353055 -1.2896782 -0.38392664 -12.509633 0 869100 -12.509665 -12.509665 0.17880629 0.52430747 -0.2980791 0.3101905 -12.509665 0 869200 -12.509666 -12.509666 0.016837312 -0.021623252 0.10630927 -0.034174081 -12.509666 0 869300 -12.509667 -12.509667 -0.21522872 -0.14551081 -0.35981373 -0.14036163 -12.509667 0 869400 -12.509667 -12.509667 0.011183769 0.013387409 0.015759445 0.0044044532 -12.509667 0 869491 -12.509667 -12.509667 -0.00028628108 -0.00036488902 -0.0002952761 -0.0001986781 -12.509667 0 Loop time of 1.33372 on 1 procs for 605 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 = -12.5084647196 -12.5096668139 -12.5096668139 Force two-norm initial, final = 0.136831 1.96738e-06 Force max component initial, final = 0.132273 1.19446e-06 Final line search alpha, max atom move = 1 1.19446e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 93.31 Neigh | 0.028231 | 0.028231 | 0.028231 | 0.0 | 2.12 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 1.18 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.04451 | | | 3.34 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 869491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869491 -12.517669 -12.517669 -12.176961 -8.0620749 5.3676604 -33.836468 -12.517669 0 869500 -12.518225 -12.518225 -1.5684109 -0.72687432 -0.98908174 -2.9892766 -12.518225 0 869600 -12.518492 -12.518492 -0.74429634 -1.129304 -0.73725732 -0.36632766 -12.518492 0 869700 -12.518507 -12.518507 0.094981211 -0.19145691 0.064570475 0.41183007 -12.518507 0 869800 -12.518508 -12.518508 0.01836871 -0.19008249 0.1203001 0.12488852 -12.518508 0 869900 -12.518508 -12.518508 -0.023487821 -0.041380408 -0.020293057 -0.0087899976 -12.518508 0 870000 -12.518508 -12.518508 -0.019376943 -0.039795968 -0.010107611 -0.0082272509 -12.518508 0 870100 -12.518508 -12.518508 -0.0066444153 -0.0040689429 0.0057520384 -0.021616341 -12.518508 0 870200 -12.518508 -12.518508 -0.0007370418 -0.0035084943 -0.0010345649 0.0023319338 -12.518508 0 870300 -12.518508 -12.518508 0.0012114682 0.0029611792 -0.00087755679 0.0015507822 -12.518508 0 870400 -12.518508 -12.518508 -0.00036517695 0.00034107042 -0.00067712975 -0.00075947152 -12.518508 0 870483 -12.518508 -12.518508 -2.5610876e-06 4.5052171e-05 4.6367449e-05 -9.9102883e-05 -12.518508 0 Loop time of 2.17165 on 1 procs for 992 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 = -12.5176688245 -12.5185080221 -12.5185080221 Force two-norm initial, final = 0.117548 4.1025e-07 Force max component initial, final = 0.110772 3.24479e-07 Final line search alpha, max atom move = 1 3.24479e-07 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0425 | 2.0425 | 2.0425 | 0.0 | 94.05 Neigh | 0.016161 | 0.016161 | 0.016161 | 0.0 | 0.74 Comm | 0.03947 | 0.03947 | 0.03947 | 0.0 | 1.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.04 Other | | 0.07234 | | | 3.33 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870483 -12.524096 -12.524096 -8.7760283 -10.238683 7.0146663 -23.104069 -12.524096 0 870500 -12.524426 -12.524426 -0.20447066 -2.219375 8.5908656 -6.9849025 -12.524426 0 870600 -12.524478 -12.524478 -0.029260529 -1.0538841 0.70682412 0.25927843 -12.524478 0 870700 -12.524485 -12.524485 -0.26552478 -0.1212568 -0.38794148 -0.28737607 -12.524485 0 870800 -12.524485 -12.524485 -0.034052823 -0.14457663 -0.0064052103 0.048823366 -12.524485 0 870900 -12.524485 -12.524485 -0.020263346 -0.019787249 -0.027924323 -0.013078466 -12.524485 0 871000 -12.524486 -12.524486 -0.02110018 -0.0073549657 -0.039618912 -0.016326661 -12.524486 0 871100 -12.524486 -12.524486 -0.0038832728 0.00071420404 -0.0050806324 -0.00728339 -12.524486 0 871200 -12.524486 -12.524486 -0.00057606163 -0.0045628809 0.003285917 -0.00045122102 -12.524486 0 871300 -12.524486 -12.524486 2.6238153e-05 -0.0017718562 0.00165872 0.00019185069 -12.524486 0 871400 -12.524486 -12.524486 -5.6425015e-07 -9.2483633e-07 -2.2093138e-06 1.4413997e-06 -12.524486 0 871500 -12.524486 -12.524486 -2.4672801e-09 5.5717951e-09 -1.0886123e-08 -2.0875126e-09 -12.524486 0 871545 -12.524486 -12.524486 4.7087621e-10 5.393973e-10 6.3509726e-10 2.3813408e-10 -12.524486 0 Loop time of 2.80058 on 1 procs for 1062 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5240963427 -12.5244855381 -12.5244855381 Force two-norm initial, final = 0.0873229 3.59725e-12 Force max component initial, final = 0.0756036 2.07718e-12 Final line search alpha, max atom move = 0.5 1.03859e-12 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6626 | 2.6626 | 2.6626 | 0.0 | 95.07 Neigh | 0.0097551 | 0.0097551 | 0.0097551 | 0.0 | 0.35 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.04 Other | | 0.1002 | | | 3.58 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 871545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871545 -12.526873 -12.526873 -3.9196615 -11.280104 9.2189021 -9.6977822 -12.526873 0 871600 -12.52694 -12.52694 0.52022583 0.19308601 0.7584905 0.60910097 -12.52694 0 871700 -12.526945 -12.526945 -0.24275013 0.10624753 -0.2933194 -0.54117852 -12.526945 0 871800 -12.526947 -12.526947 0.16068356 0.25773958 0.18898393 0.035327161 -12.526947 0 871900 -12.526947 -12.526947 -0.023501489 -0.083497915 -0.0019298086 0.014923256 -12.526947 0 872000 -12.526947 -12.526947 0.022097108 0.021620621 0.051127172 -0.0064564685 -12.526947 0 872100 -12.526947 -12.526947 0.000434316 0.00060607632 0.0024285962 -0.0017317245 -12.526947 0 872200 -12.526947 -12.526947 1.7375295e-07 6.9111433e-06 1.112628e-05 -1.7516165e-05 -12.526947 0 872232 -12.526947 -12.526947 2.2494887e-05 1.4943178e-05 2.0372727e-05 3.2168758e-05 -12.526947 0 Loop time of 1.61022 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 = -12.5268732695 -12.5269472403 -12.5269472403 Force two-norm initial, final = 0.0576572 1.44858e-07 Force max component initial, final = 0.036901 1.05238e-07 Final line search alpha, max atom move = 1 1.05238e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 94.83 Neigh | 0.0026872 | 0.0026872 | 0.0026872 | 0.0 | 0.17 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 1.14 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.06124 | | | 3.80 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 872232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872232 -12.526114 -12.526114 1.2509294 -10.964484 11.410081 3.3071908 -12.526114 0 872300 -12.526131 -12.526131 0.006372854 0.043713839 -0.013571377 -0.0110239 -12.526131 0 872400 -12.526131 -12.526131 -0.0098395428 0.00038999963 -0.0036977412 -0.026210887 -12.526131 0 872493 -12.526131 -12.526131 -9.1852469e-06 1.0231566e-05 1.1780215e-05 -4.9567522e-05 -12.526131 0 Loop time of 0.615136 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 = -12.5261142783 -12.5261313783 -12.5261313783 Force two-norm initial, final = 0.0529303 2.83784e-07 Force max component initial, final = 0.0373215 1.6213e-07 Final line search alpha, max atom move = 1 1.6213e-07 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58394 | 0.58394 | 0.58394 | 0.0 | 94.93 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.11 Comm | 0.0068402 | 0.0068402 | 0.0068402 | 0.0 | 1.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.05 Other | | 0.02329 | | | 3.79 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 872493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872493 -12.522944 -12.522944 5.173265 -9.1053935 11.760903 12.864286 -12.522944 0 872500 -12.523026 -12.523026 -1.5290392 -1.1931318 -1.0608447 -2.3331411 -12.523026 0 872600 -12.523058 -12.523058 0.35077379 -0.20536633 0.68380533 0.57388237 -12.523058 0 872700 -12.523059 -12.523059 -0.016736317 0.043684889 -0.040130133 -0.053763707 -12.523059 0 872800 -12.523059 -12.523059 0.033452145 -0.015080745 0.051273521 0.064163661 -12.523059 0 872900 -12.523059 -12.523059 -0.0020311733 0.013687604 0.0069436346 -0.026724759 -12.523059 0 873000 -12.523059 -12.523059 0.016256653 0.0099838832 0.023387151 0.015398926 -12.523059 0 873100 -12.523059 -12.523059 -1.8773185e-05 0.00021161916 -0.0021107553 0.0018428166 -12.523059 0 873200 -12.523059 -12.523059 -2.3509045e-06 -0.0005300248 0.00089472049 -0.00037174841 -12.523059 0 873300 -12.523059 -12.523059 0.0020755334 0.0027655935 0.0012980062 0.0021630004 -12.523059 0 873400 -12.523059 -12.523059 0.00016740964 0.0011808768 -0.00065697874 -2.1669112e-05 -12.523059 0 873500 -12.523059 -12.523059 -0.00027459185 4.5540244e-05 -0.00054528366 -0.00032403214 -12.523059 0 873566 -12.523059 -12.523059 6.5205406e-05 6.4297925e-05 7.7003977e-05 5.4314316e-05 -12.523059 0 Loop time of 2.70708 on 1 procs for 1073 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5229443799 -12.523058715 -12.523058715 Force two-norm initial, final = 0.0649643 5.05258e-07 Force max component initial, final = 0.0420797 2.51871e-07 Final line search alpha, max atom move = 0.5 1.25936e-07 Iterations, force evaluations = 1073 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5773 | 2.5773 | 2.5773 | 0.0 | 95.20 Neigh | 0.004535 | 0.004535 | 0.004535 | 0.0 | 0.17 Comm | 0.028449 | 0.028449 | 0.028449 | 0.0 | 1.05 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.05 Other | | 0.09537 | | | 3.52 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873566 -12.518639 -12.518639 6.7268749 -8.5056802 11.009793 17.676512 -12.518639 0 873600 -12.518824 -12.518824 0.38534441 0.23521896 0.54503796 0.37577632 -12.518824 0 873700 -12.51884 -12.51884 -0.19508861 -0.16373443 -0.23090686 -0.19062453 -12.51884 0 873800 -12.51884 -12.51884 0.080909059 0.051263189 0.16979352 0.021670468 -12.51884 0 873900 -12.518841 -12.518841 -0.065630352 -0.086670858 -0.015926656 -0.094293541 -12.518841 0 874000 -12.518841 -12.518841 -0.012839616 -0.014256209 -0.010503226 -0.013759413 -12.518841 0 874100 -12.518841 -12.518841 0.01072937 0.020546432 0.011824189 -0.00018251131 -12.518841 0 874200 -12.518841 -12.518841 -0.0080782617 -0.0003102488 -0.010547334 -0.013377203 -12.518841 0 874300 -12.518841 -12.518841 4.6097587e-05 0.00010085719 7.9967034e-05 -4.2531464e-05 -12.518841 0 874365 -12.518841 -12.518841 -8.0496049e-06 -8.0843007e-06 -7.6855016e-06 -8.3790123e-06 -12.518841 0 Loop time of 1.84871 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.5186386139 -12.5188409312 -12.5188409312 Force two-norm initial, final = 0.0746342 5.42502e-08 Force max component initial, final = 0.0578298 2.74109e-08 Final line search alpha, max atom move = 0.5 1.37055e-08 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 94.57 Neigh | 0.0095129 | 0.0095129 | 0.0095129 | 0.0 | 0.51 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 1.15 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.05 Other | | 0.0686 | | | 3.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 874365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874365 -12.514188 -12.514188 7.1138924 -6.8517167 9.5307446 18.662649 -12.514188 0 874400 -12.51439 -12.51439 -0.30631351 -0.14559728 -0.76160449 -0.011738764 -12.51439 0 874500 -12.514405 -12.514405 -0.029484461 0.047752156 -0.12307816 -0.013127379 -12.514405 0 874600 -12.514406 -12.514406 -0.10968167 0.057767108 -0.17234558 -0.21446655 -12.514406 0 874700 -12.514406 -12.514406 0.13541588 -0.0084037322 0.1667573 0.24789407 -12.514406 0 874800 -12.514407 -12.514407 -0.03010723 -0.0092771212 0.017719208 -0.098763778 -12.514407 0 874900 -12.514408 -12.514408 0.0060389043 0.014406816 0.029343979 -0.025634081 -12.514408 0 875000 -12.514408 -12.514408 0.014131632 0.016160383 0.020459585 0.0057749272 -12.514408 0 875100 -12.514408 -12.514408 0.0046534354 -0.00070041013 0.0032401073 0.011420609 -12.514408 0 875200 -12.514408 -12.514408 -0.00013314409 -0.00023995639 -0.00019630649 3.6830611e-05 -12.514408 0 875300 -12.514408 -12.514408 -0.00015942896 2.9132554e-05 8.6534737e-05 -0.00059395416 -12.514408 0 875306 -12.514408 -12.514408 0.00085651111 0.00077128679 0.00063242207 0.0011658245 -12.514408 0 Loop time of 2.35273 on 1 procs for 941 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 = -12.5141883181 -12.5144076223 -12.5144076223 Force two-norm initial, final = 0.0733084 5.02576e-06 Force max component initial, final = 0.0610686 3.81465e-06 Final line search alpha, max atom move = 1 3.81465e-06 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2359 | 2.2359 | 2.2359 | 0.0 | 95.03 Neigh | 0.0095723 | 0.0095723 | 0.0095723 | 0.0 | 0.41 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 1.05 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.05 Other | | 0.08128 | | | 3.45 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 875306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875306 -12.510205 -12.510205 6.4483637 -5.2383371 7.6820992 16.901329 -12.510205 0 875400 -12.51038 -12.51038 -0.35944158 0.24556388 -0.46333756 -0.86055106 -12.51038 0 875500 -12.510383 -12.510383 0.074786847 0.00068526316 -0.054244523 0.2779198 -12.510383 0 875600 -12.510383 -12.510383 0.010952572 0.014716367 -0.081810092 0.09995144 -12.510383 0 875700 -12.510383 -12.510383 -0.0048930986 -0.0098342353 -0.013321613 0.0084765521 -12.510383 0 875800 -12.510383 -12.510383 -0.0079817574 0.010901145 -0.001707364 -0.033139053 -12.510383 0 875900 -12.510383 -12.510383 0.0055012417 -0.0081535255 0.0012714402 0.02338581 -12.510383 0 876000 -12.510383 -12.510383 0.00069841647 -0.0019326609 -0.0045078338 0.008535744 -12.510383 0 876100 -12.510383 -12.510383 0.00066789459 -0.0060022679 0.014317451 -0.006311499 -12.510383 0 876200 -12.510383 -12.510383 -0.0020283281 -0.0065234574 0.0034645759 -0.0030261029 -12.510383 0 876300 -12.510383 -12.510383 -0.00053001285 0.0011383553 0.00038057715 -0.003108971 -12.510383 0 876388 -12.510383 -12.510383 -8.4120786e-07 -1.8434363e-06 4.7074202e-06 -5.3876074e-06 -12.510383 0 Loop time of 4.4191 on 1 procs for 1082 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5102049555 -12.5103828402 -12.5103828402 Force two-norm initial, final = 0.0642097 1.16122e-07 Force max component initial, final = 0.0553174 3.18977e-08 Final line search alpha, max atom move = 0.5 1.59488e-08 Iterations, force evaluations = 1082 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1904 | 4.1904 | 4.1904 | 0.0 | 94.82 Neigh | 0.0066004 | 0.0066004 | 0.0066004 | 0.0 | 0.15 Comm | 0.050286 | 0.050286 | 0.050286 | 0.0 | 1.14 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.03 Other | | 0.1705 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 876388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876388 -12.507038 -12.507038 5.8142882 -3.7095278 5.694691 15.457702 -12.507038 0 876400 -12.507135 -12.507135 -0.66539559 -1.1402771 0.043995599 -0.89990526 -12.507135 0 876500 -12.507163 -12.507163 -0.0081334453 -0.010661057 -0.0071155956 -0.0066236836 -12.507163 0 876600 -12.507163 -12.507163 0.0019167997 0.0045379916 0.0019854236 -0.00077301612 -12.507163 0 876700 -12.507163 -12.507163 0.0001625635 -0.00012948267 0.00042827945 0.00018889374 -12.507163 0 876761 -12.507163 -12.507163 -6.3975664e-07 3.9978749e-07 -6.8267829e-06 4.5077255e-06 -12.507163 0 Loop time of 0.955784 on 1 procs for 373 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5070384991 -12.5071632304 -12.5071632304 Force two-norm initial, final = 0.0560839 1.44187e-07 Force max component initial, final = 0.0506034 2.87988e-08 Final line search alpha, max atom move = 0.5 1.43994e-08 Iterations, force evaluations = 373 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9166 | 0.9166 | 0.9166 | 0.0 | 95.90 Neigh | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 0.26 Comm | 0.0085318 | 0.0085318 | 0.0085318 | 0.0 | 0.89 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.04 Other | | 0.02769 | | | 2.90 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 876761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876761 -12.504876 -12.504876 3.1448935 -2.8568076 3.3308559 8.9606323 -12.504876 0 876800 -12.504925 -12.504925 0.020198353 -0.075080321 0.17564284 -0.039967459 -12.504925 0 876900 -12.504926 -12.504926 -0.089493894 -0.017009082 -0.10145191 -0.15002069 -12.504926 0 877000 -12.504926 -12.504926 -0.0088673008 0.028982001 -0.011785564 -0.043798339 -12.504926 0 877100 -12.504926 -12.504926 -0.081461172 -0.093633139 -0.074496146 -0.07625423 -12.504926 0 877200 -12.504926 -12.504926 0.011811958 0.018590241 -0.0089275409 0.025773175 -12.504926 0 877300 -12.504926 -12.504926 -0.0013696438 -0.0044587887 0.0058315974 -0.0054817401 -12.504926 0 877400 -12.504926 -12.504926 -0.00013010709 0.00082451551 -0.0020941848 0.00087934806 -12.504926 0 877500 -12.504926 -12.504926 0.00074975686 0.0010189525 0.00035772588 0.00087259222 -12.504926 0 877600 -12.504926 -12.504926 -9.1598532e-06 6.1522512e-05 -5.3089382e-05 -3.5912689e-05 -12.504926 0 877700 -12.504926 -12.504926 -1.4752577e-05 -0.000130553 -3.5378808e-05 0.00012167408 -12.504926 0 877800 -12.504926 -12.504926 7.5806731e-06 8.9704995e-06 3.6488853e-05 -2.2717333e-05 -12.504926 0 877818 -12.504926 -12.504926 -5.6557594e-09 -1.1768559e-07 8.5494182e-08 1.5224132e-08 -12.504926 0 Loop time of 2.55287 on 1 procs for 1057 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5048761738 -12.504926487 -12.504926487 Force two-norm initial, final = 0.0332353 1.52974e-08 Force max component initial, final = 0.0293397 3.70046e-09 Final line search alpha, max atom move = 0.5 1.85023e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4224 | 2.4224 | 2.4224 | 0.0 | 94.89 Neigh | 0.0040972 | 0.0040972 | 0.0040972 | 0.0 | 0.16 Comm | 0.025534 | 0.025534 | 0.025534 | 0.0 | 1.00 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.04 Other | | 0.09951 | | | 3.90 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 877818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877818 -12.5038 -12.5038 1.343242 -1.5827207 1.3632615 4.2491853 -12.5038 0 877900 -12.503812 -12.503812 0.083590559 0.018761253 0.12642212 0.10558831 -12.503812 0 878000 -12.503812 -12.503812 -0.018611613 -0.027476152 -0.030540314 0.0021816272 -12.503812 0 878100 -12.503812 -12.503812 0.0037602666 0.00073574961 0.00096298093 0.0095820694 -12.503812 0 878200 -12.503812 -12.503812 -0.00022473676 0.00055320576 0.001832612 -0.0030600281 -12.503812 0 878300 -12.503812 -12.503812 -0.00029342664 1.0192945e-05 -0.00018284845 -0.00070762441 -12.503812 0 878400 -12.503812 -12.503812 -2.1638129e-06 -2.2845837e-06 -1.5532788e-06 -2.6535762e-06 -12.503812 0 878499 -12.503812 -12.503812 -1.2091546e-09 -8.7201998e-10 1.3212126e-09 -4.0766565e-09 -12.503812 0 Loop time of 1.50824 on 1 procs for 681 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 = -12.5038003626 -12.5038116631 -12.5038116631 Force two-norm initial, final = 0.0157663 1.98884e-11 Force max component initial, final = 0.0139145 1.33493e-11 Final line search alpha, max atom move = 1 1.33493e-11 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 95.28 Neigh | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.10 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 1.07 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.05284 | | | 3.50 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878499 -12.503814 -12.503814 -0.12439918 0.17041869 -0.12032876 -0.42328748 -12.503814 0 878500 -12.503814 -12.503814 0.085509171 0.13662771 0.060118681 0.059781125 -12.503814 0 878600 -12.503814 -12.503814 -0.0062635891 -0.0059174757 -0.0028348895 -0.010038402 -12.503814 0 878700 -12.503814 -12.503814 -0.00020686619 -0.00026346305 -0.00018478753 -0.000172348 -12.503814 0 878800 -12.503814 -12.503814 -6.3230068e-05 -5.9806761e-05 -6.8068675e-05 -6.1814768e-05 -12.503814 0 878854 -12.503814 -12.503814 1.4373617e-10 3.2578037e-10 -2.0356972e-10 3.0899785e-10 -12.503814 0 Loop time of 0.811933 on 1 procs for 355 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5038135935 -12.5038137413 -12.5038137413 Force two-norm initial, final = 0.00158354 1.50934e-09 Force max component initial, final = 0.00138618 3.38434e-10 Final line search alpha, max atom move = 0.5 1.69217e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77626 | 0.77626 | 0.77626 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082419 | 0.0082419 | 0.0082419 | 0.0 | 1.02 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.05 Other | | 0.027 | | | 3.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 878854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878854 -12.504918 -12.504918 -1.5458581 1.8884727 -1.5621234 -4.9639236 -12.504918 0 878900 -12.504934 -12.504934 0.08114772 0.10795798 0.042606887 0.092878295 -12.504934 0 879000 -12.504934 -12.504934 -0.018056047 -0.01107773 -0.018863328 -0.024227084 -12.504934 0 879100 -12.504934 -12.504934 -5.6642164e-05 0.00069926075 6.4584729e-05 -0.00093377197 -12.504934 0 879116 -12.504934 -12.504934 -2.7363115e-05 0.00027540065 -0.00013307166 -0.00022441834 -12.504934 0 Loop time of 0.542536 on 1 procs for 262 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5049175111 -12.5049341593 -12.5049341593 Force two-norm initial, final = 0.0184555 1.25341e-06 Force max component initial, final = 0.0162557 9.01799e-07 Final line search alpha, max atom move = 1 9.01799e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51274 | 0.51274 | 0.51274 | 0.0 | 94.51 Neigh | 0.0027847 | 0.0027847 | 0.0027847 | 0.0 | 0.51 Comm | 0.0064297 | 0.0064297 | 0.0064297 | 0.0 | 1.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.05 Other | | 0.02028 | | | 3.74 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879116 -12.507113 -12.507113 -3.8855779 2.6934093 -4.1341993 -10.215944 -12.507113 0 879200 -12.507175 -12.507175 0.086955975 0.082799443 0.067767564 0.11030092 -12.507175 0 879300 -12.507176 -12.507176 0.11220503 0.15039455 0.054704171 0.13151637 -12.507176 0 879400 -12.507176 -12.507176 0.07924613 0.10909712 0.030614099 0.098027172 -12.507176 0 879500 -12.507177 -12.507177 0.0061711322 0.33196598 -0.12237167 -0.19108091 -12.507177 0 879600 -12.507178 -12.507178 -0.0033476057 -0.014844426 -0.016313071 0.02111468 -12.507178 0 879700 -12.507178 -12.507178 -0.0035944221 -0.0028265714 -0.00099086184 -0.006965833 -12.507178 0 879800 -12.507178 -12.507178 0.0014797944 0.0012966619 0.00122391 0.0019188112 -12.507178 0 879900 -12.507178 -12.507178 -0.00092046889 -0.0002270734 -0.00053712194 -0.0019972113 -12.507178 0 880000 -12.507178 -12.507178 -0.00015298917 -0.00030002148 -0.0003149126 0.00015596658 -12.507178 0 880100 -12.507178 -12.507178 6.7500461e-05 3.271666e-05 4.5398196e-05 0.00012438653 -12.507178 0 880173 -12.507178 -12.507178 -4.6612808e-10 -1.7366388e-08 1.9833137e-08 -3.865133e-09 -12.507178 0 Loop time of 2.33694 on 1 procs for 1057 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5071127865 -12.507177697 -12.507177697 Force two-norm initial, final = 0.0377306 2.27714e-09 Force max component initial, final = 0.0334531 6.11799e-10 Final line search alpha, max atom move = 0.5 3.059e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2068 | 2.2068 | 2.2068 | 0.0 | 94.43 Neigh | 0.0049238 | 0.0049238 | 0.0049238 | 0.0 | 0.21 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 1.13 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.05 Other | | 0.09757 | | | 4.18 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880173 -12.510377 -12.510377 -4.3496007 4.9998412 -5.6859445 -12.362699 -12.510377 0 880200 -12.510479 -12.510479 -0.15336862 -0.09036204 -0.16311734 -0.20662647 -12.510479 0 880300 -12.510489 -12.510489 0.023004697 -0.039665734 0.057866219 0.050813604 -12.510489 0 880400 -12.510489 -12.510489 0.077763097 0.15770109 -0.097033367 0.17262157 -12.510489 0 880500 -12.510489 -12.510489 0.005664346 0.0087486223 0.015635782 -0.0073913668 -12.510489 0 880600 -12.510489 -12.510489 -0.020541157 0.00060304839 -0.036441749 -0.025784769 -12.510489 0 880700 -12.510489 -12.510489 -0.00060718472 0.0022628982 -0.0025428177 -0.0015416347 -12.510489 0 880800 -12.510489 -12.510489 0.0002193689 0.0011877029 -0.00042801726 -0.00010157892 -12.510489 0 880900 -12.510489 -12.510489 1.806658e-06 1.8443559e-07 1.8076795e-05 -1.2841256e-05 -12.510489 0 881000 -12.510489 -12.510489 -8.7006389e-07 -4.7502613e-06 4.1549359e-06 -2.0148663e-06 -12.510489 0 881100 -12.510489 -12.510489 -1.3334705e-07 -3.3474779e-07 2.2581014e-07 -2.9110349e-07 -12.510489 0 881200 -12.510489 -12.510489 -2.3928505e-07 8.2771152e-08 -3.8025226e-07 -4.2037405e-07 -12.510489 0 881291 -12.510489 -12.510489 3.6278539e-09 -6.2575759e-09 1.192871e-08 5.2124276e-09 -12.510489 0 Loop time of 2.55168 on 1 procs for 1118 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 = -12.5103766707 -12.5104891995 -12.5104891995 Force two-norm initial, final = 0.0483046 5.81119e-11 Force max component initial, final = 0.0404773 3.90525e-11 Final line search alpha, max atom move = 1 3.90525e-11 Iterations, force evaluations = 1118 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4343 | 2.4343 | 2.4343 | 0.0 | 95.40 Neigh | 0.0037882 | 0.0037882 | 0.0037882 | 0.0 | 0.15 Comm | 0.027662 | 0.027662 | 0.027662 | 0.0 | 1.08 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.04 Other | | 0.08461 | | | 3.32 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 881291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881291 -12.514372 -12.514372 -6.0527128 5.0904784 -7.2811829 -15.967434 -12.514372 0 881300 -12.514491 -12.514491 -0.51344849 -0.48224538 -0.31767513 -0.74042497 -12.514491 0 881400 -12.51455 -12.51455 0.076541441 0.10088243 0.021515754 0.10722614 -12.51455 0 881500 -12.51455 -12.51455 0.020433709 0.037366193 -0.030397266 0.0543322 -12.51455 0 881600 -12.51455 -12.51455 0.02550804 -0.010728565 0.054779723 0.032472961 -12.51455 0 881700 -12.51455 -12.51455 -0.00098182006 -0.00059057817 -0.00079104127 -0.0015638407 -12.51455 0 881800 -12.51455 -12.51455 -1.7994211e-05 -5.7661375e-05 -9.5673441e-05 9.9352183e-05 -12.51455 0 881900 -12.51455 -12.51455 3.366835e-06 3.7628616e-06 2.9445482e-06 3.3930951e-06 -12.51455 0 881960 -12.51455 -12.51455 5.913666e-07 6.1543237e-07 5.8713231e-07 5.7153512e-07 -12.51455 0 Loop time of 1.62121 on 1 procs for 669 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 = -12.5143723572 -12.5145501781 -12.5145501781 Force two-norm initial, final = 0.0608234 3.35943e-09 Force max component initial, final = 0.0522717 2.01406e-09 Final line search alpha, max atom move = 1 2.01406e-09 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5448 | 1.5448 | 1.5448 | 0.0 | 95.29 Neigh | 0.0087278 | 0.0087278 | 0.0087278 | 0.0 | 0.54 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 1.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.04 Other | | 0.05001 | | | 3.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 881960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881960 -12.518751 -12.518751 -7.150948 5.3506491 -8.8422677 -17.961225 -12.518751 0 882000 -12.518957 -12.518957 -0.020586607 -0.64251846 0.52224844 0.058510201 -12.518957 0 882100 -12.518963 -12.518963 -0.30175082 -0.47617695 0.12672693 -0.55580244 -12.518963 0 882200 -12.518965 -12.518965 -0.17402092 -0.021923674 -0.47239118 -0.02774792 -12.518965 0 882300 -12.518967 -12.518967 -0.085564922 0.030626184 -0.09953469 -0.18778626 -12.518967 0 882400 -12.518969 -12.518969 -0.016461513 -0.019098642 -0.010086776 -0.02019912 -12.518969 0 882500 -12.518969 -12.518969 -0.015706525 -0.0041382921 -0.015232998 -0.027748284 -12.518969 0 882600 -12.518969 -12.518969 -0.00024125033 -0.00022115386 -0.0011611454 0.00065854826 -12.518969 0 882700 -12.518969 -12.518969 2.8246266e-05 -2.9691281e-05 9.3061321e-05 2.1368759e-05 -12.518969 0 882800 -12.518969 -12.518969 -9.457276e-05 -5.43599e-05 -0.00015052173 -7.8836655e-05 -12.518969 0 882900 -12.518969 -12.518969 4.5639628e-06 5.8320277e-06 3.7121498e-06 4.1477109e-06 -12.518969 0 883000 -12.518969 -12.518969 -2.2480039e-08 -2.5623147e-08 -5.6797846e-09 -3.6137184e-08 -12.518969 0 883017 -12.518969 -12.518969 5.3842715e-11 1.4597035e-10 1.2989504e-10 -1.1433725e-10 -12.518969 0 Loop time of 2.19897 on 1 procs for 1057 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5187512407 -12.5189686123 -12.5189686123 Force two-norm initial, final = 0.0688743 1.84071e-11 Force max component initial, final = 0.0587864 5.06918e-12 Final line search alpha, max atom move = 0.5 2.53459e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0845 | 2.0845 | 2.0845 | 0.0 | 94.80 Neigh | 0.0077372 | 0.0077372 | 0.0077372 | 0.0 | 0.35 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 1.15 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.05 Other | | 0.08013 | | | 3.64 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 17 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 : 883017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883017 -12.522827 -12.522827 -5.90099 8.0508546 -10.173404 -15.580421 -12.522827 0 883100 -12.522992 -12.522992 -0.50685361 0.14962871 -1.7297779 0.059588343 -12.522992 0 883200 -12.523 -12.523 0.26385558 0.80197899 -0.40727911 0.39686687 -12.523 0 883300 -12.523003 -12.523003 0.16052303 0.007718895 0.057641717 0.41620847 -12.523003 0 883400 -12.523003 -12.523003 0.032292542 0.022425765 0.0090569927 0.065394869 -12.523003 0 883500 -12.523003 -12.523003 -0.048839703 -0.072089191 -0.072423551 -0.0020063683 -12.523003 0 883600 -12.523003 -12.523003 -0.0044785916 0.0066244492 0.0027425851 -0.022802809 -12.523003 0 883700 -12.523003 -12.523003 0.0067608681 0.0075370727 0.0092986309 0.0034469006 -12.523003 0 883747 -12.523003 -12.523003 0.00068549781 0.00062865929 0.0006111191 0.00081671504 -12.523003 0 Loop time of 1.53537 on 1 procs for 730 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 = -12.5228269882 -12.5230032961 -12.5230032961 Force two-norm initial, final = 0.0672284 5.14745e-06 Force max component initial, final = 0.0509817 2.67258e-06 Final line search alpha, max atom move = 1 2.67258e-06 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 93.57 Neigh | 0.00914 | 0.00914 | 0.00914 | 0.0 | 0.60 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 1.41 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.06702 | | | 4.37 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 883747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883747 -12.525577 -12.525577 -4.2505062 8.709375 -10.986336 -10.474557 -12.525577 0 883800 -12.525655 -12.525655 0.89254887 1.7841663 0.38459351 0.5088868 -12.525655 0 883900 -12.52566 -12.52566 -0.21555697 -0.34262148 -0.15328446 -0.15076497 -12.52566 0 884000 -12.525661 -12.525661 -0.030312448 -0.10205581 0.014670381 -0.0035519189 -12.525661 0 884100 -12.525662 -12.525662 0.071436155 0.21636352 -0.44868082 0.44662576 -12.525662 0 884200 -12.525662 -12.525662 -0.00040975408 -0.0031012429 0.0022136912 -0.00034171048 -12.525662 0 884300 -12.525662 -12.525662 -0.00030127745 0.0057874545 -0.0073700533 0.00067876639 -12.525662 0 884400 -12.525662 -12.525662 0.0016419936 -0.0007491669 0.0063628594 -0.00068771166 -12.525662 0 884500 -12.525662 -12.525662 0.00088110201 0.00073211678 0.001294104 0.00061708525 -12.525662 0 884600 -12.525662 -12.525662 -1.095353e-05 -3.0055302e-06 -1.7685618e-07 -2.9678203e-05 -12.525662 0 884653 -12.525662 -12.525662 -9.0495601e-06 -1.7658923e-05 -9.5326712e-06 4.2913798e-08 -12.525662 0 Loop time of 1.89816 on 1 procs for 906 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 = -12.5255774465 -12.5256617972 -12.5256617972 Force two-norm initial, final = 0.0577255 6.57798e-08 Force max component initial, final = 0.0359421 5.77494e-08 Final line search alpha, max atom move = 1 5.77494e-08 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7908 | 1.7908 | 1.7908 | 0.0 | 94.34 Neigh | 0.0031314 | 0.0031314 | 0.0031314 | 0.0 | 0.16 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 1.09 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.05 Other | | 0.0825 | | | 4.35 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 884653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884653 -12.525801 -12.525801 -0.20749694 10.944883 -11.013566 -0.55380773 -12.525801 0 884700 -12.525811 -12.525811 -0.00089159948 -0.00030329124 0.00083281594 -0.0032043231 -12.525811 0 884800 -12.525811 -12.525811 0.0015434517 0.0034799881 0.0037953229 -0.0026449558 -12.525811 0 884900 -12.525811 -12.525811 -0.00010268734 -0.00028295538 -0.00029719613 0.00027208948 -12.525811 0 885000 -12.525811 -12.525811 1.2889422e-05 4.8246284e-05 4.4892131e-05 -5.447015e-05 -12.525811 0 885013 -12.525811 -12.525811 -1.6074841e-08 4.5716739e-07 6.0055408e-07 -1.105946e-06 -12.525811 0 Loop time of 1.44068 on 1 procs for 360 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5258011665 -12.5258110411 -12.5258110411 Force two-norm initial, final = 0.050824 1.62411e-08 Force max component initial, final = 0.0360262 3.61764e-09 Final line search alpha, max atom move = 0.5 1.80882e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 1.50 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.03 Other | | 0.05758 | | | 4.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 885013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885013 -12.522436 -12.522436 5.3856006 11.874827 -9.3666252 13.6486 -12.522436 0 885100 -12.522565 -12.522565 -0.074650018 -0.19207066 0.064126515 -0.096005912 -12.522565 0 885200 -12.522565 -12.522565 -0.022334601 -0.025385287 -0.024434202 -0.017184312 -12.522565 0 885300 -12.522565 -12.522565 -0.015794578 -0.031239079 -0.028178195 0.012033539 -12.522565 0 885400 -12.522565 -12.522565 -0.0038607565 -0.00959434 -0.00082449989 -0.0011634295 -12.522565 0 885500 -12.522565 -12.522565 -0.003415385 -0.010508712 -0.00096067316 0.0012232304 -12.522565 0 885600 -12.522565 -12.522565 -0.00010751181 -0.00017297487 -0.0001555036 5.9430339e-06 -12.522565 0 885610 -12.522565 -12.522565 -0.00012262838 -0.00030784373 -0.00011024741 5.0205999e-05 -12.522565 0 Loop time of 1.90893 on 1 procs for 597 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 = -12.5224363992 -12.5225649857 -12.5225649857 Force two-norm initial, final = 0.0673335 1.37959e-06 Force max component initial, final = 0.0446453 1.00693e-06 Final line search alpha, max atom move = 1 1.00693e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7913 | 1.7913 | 1.7913 | 0.0 | 93.84 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Comm | 0.013781 | 0.013781 | 0.013781 | 0.0 | 0.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.03 Other | | 0.1024 | | | 5.37 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 885610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885610 -12.515358 -12.515358 11.126566 11.402427 -7.5538131 29.531084 -12.515358 0 885700 -12.515887 -12.515887 -0.6594138 -0.5964916 -0.82057643 -0.56117337 -12.515887 0 885800 -12.515894 -12.515894 0.045215583 0.036375316 0.043328371 0.055943063 -12.515894 0 885900 -12.515894 -12.515894 -0.051242023 -0.064644148 -0.017212733 -0.071869188 -12.515894 0 886000 -12.515894 -12.515894 0.0062575581 0.0031180471 0.020429207 -0.0047745798 -12.515894 0 886100 -12.515894 -12.515894 7.1829317e-06 1.4031952e-05 9.7556767e-05 -9.0039925e-05 -12.515894 0 886200 -12.515894 -12.515894 -2.0363565e-06 2.7825591e-06 -1.5121545e-06 -7.3794741e-06 -12.515894 0 886227 -12.515894 -12.515894 -2.9061353e-07 5.8409264e-06 4.4677277e-07 -7.1595397e-06 -12.515894 0 Loop time of 1.46775 on 1 procs for 617 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 = -12.5153578503 -12.5158938469 -12.5158938469 Force two-norm initial, final = 0.108479 3.04717e-08 Force max component initial, final = 0.0966135 2.34209e-08 Final line search alpha, max atom move = 1 2.34209e-08 Iterations, force evaluations = 617 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 94.90 Neigh | 0.015147 | 0.015147 | 0.015147 | 0.0 | 1.03 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 1.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.04429 | | | 3.02 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 886227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886227 -12.505548 -12.505548 16.22656 10.532803 -5.9923512 44.139226 -12.505548 0 886300 -12.506633 -12.506633 0.29063315 0.28453184 0.28264872 0.3047189 -12.506633 0 886400 -12.506642 -12.506642 -0.03299722 -0.024876993 -0.08659904 0.012484374 -12.506642 0 886500 -12.506643 -12.506643 -0.028168356 -0.021279786 -0.027875184 -0.035350098 -12.506643 0 886600 -12.506643 -12.506643 0.0002308941 0.0044415088 -0.002970396 -0.00077843046 -12.506643 0 886700 -12.506643 -12.506643 0.0039660959 0.0054359384 0.0057053595 0.00075698965 -12.506643 0 886800 -12.506643 -12.506643 0.00055774642 0.00029918388 0.00085978678 0.00051426862 -12.506643 0 886900 -12.506643 -12.506643 6.9225901e-05 7.0349833e-05 6.1472212e-05 7.5855657e-05 -12.506643 0 886933 -12.506643 -12.506643 -1.3505579e-08 -1.7245988e-08 -2.1934069e-08 -1.3366802e-09 -12.506643 0 Loop time of 1.38911 on 1 procs for 706 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5055480257 -12.5066425856 -12.5066425856 Force two-norm initial, final = 0.15282 9.33525e-09 Force max component initial, final = 0.144454 2.23457e-09 Final line search alpha, max atom move = 0.5 1.11728e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 94.13 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.04 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 1.19 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.04987 | | | 3.59 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 886933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886933 -12.494595 -12.494595 18.284497 6.7941957 -3.9307642 51.990059 -12.494595 0 887000 -12.496042 -12.496042 -0.085232962 -0.15478345 -0.043663461 -0.057251973 -12.496042 0 887100 -12.496064 -12.496064 -0.016813905 -0.022200218 -0.24649946 0.21825797 -12.496064 0 887200 -12.496064 -12.496064 0.053340806 0.0030605766 0.036511749 0.12045009 -12.496064 0 887300 -12.496065 -12.496065 0.0055103938 0.024149001 0.0042015437 -0.011819363 -12.496065 0 887400 -12.496065 -12.496065 0.019237996 0.0481372 0.041293314 -0.031716525 -12.496065 0 887500 -12.496065 -12.496065 0.0021505101 0.0016951915 0.0079960702 -0.0032397315 -12.496065 0 887600 -12.496065 -12.496065 0.00044875395 0.00013799351 0.0012947923 -8.6523966e-05 -12.496065 0 887700 -12.496065 -12.496065 -4.1044693e-06 9.3365238e-06 -1.1860865e-05 -9.789067e-06 -12.496065 0 887800 -12.496065 -12.496065 -1.4980602e-06 2.9914203e-09 -1.8250618e-07 -4.3146657e-06 -12.496065 0 887900 -12.496065 -12.496065 -1.5634953e-06 -4.8543713e-06 -4.8661868e-07 6.5050397e-07 -12.496065 0 888000 -12.496065 -12.496065 -1.3098499e-07 -2.0742586e-07 -4.8645416e-08 -1.3688371e-07 -12.496065 0 888090 -12.496065 -12.496065 -1.1835481e-07 -2.8556439e-07 -1.4759629e-07 7.809624e-08 -12.496065 0 Loop time of 2.24987 on 1 procs for 1157 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 = -12.494594971 -12.4960646793 -12.4960646793 Force two-norm initial, final = 0.175812 1.08535e-09 Force max component initial, final = 0.170231 9.35642e-10 Final line search alpha, max atom move = 1 9.35642e-10 Iterations, force evaluations = 1157 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1297 | 2.1297 | 2.1297 | 0.0 | 94.66 Neigh | 0.010747 | 0.010747 | 0.010747 | 0.0 | 0.48 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 1.17 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.05 Other | | 0.08171 | | | 3.63 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 888090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888090 -12.483633 -12.483633 20.441766 4.8990067 -0.91147895 57.337769 -12.483633 0 888100 -12.484892 -12.484892 0.15021138 -15.252349 -11.557532 27.260515 -12.484892 0 888200 -12.485298 -12.485298 -1.89301 -4.7925126 1.65074 -2.5372573 -12.485298 0 888300 -12.485303 -12.485303 -0.026725781 0.030898679 -0.033462448 -0.077613573 -12.485303 0 888400 -12.485303 -12.485303 -0.019363703 -0.060616599 -0.031061559 0.033587048 -12.485303 0 888500 -12.485303 -12.485303 0.014062857 0.014639591 0.020040552 0.0075084286 -12.485303 0 888600 -12.485303 -12.485303 0.022513962 0.019211169 0.036649685 0.011681032 -12.485303 0 888700 -12.485303 -12.485303 0.0014661817 -0.00052336102 0.002302411 0.0026194952 -12.485303 0 888800 -12.485303 -12.485303 0.00021415623 0.00015359308 -0.00041303754 0.00090191314 -12.485303 0 888874 -12.485303 -12.485303 -1.096849e-05 -1.0239457e-05 -1.512733e-05 -7.5386836e-06 -12.485303 0 Loop time of 1.56244 on 1 procs for 784 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4836330188 -12.4853034232 -12.4853034232 Force two-norm initial, final = 0.192293 7.24485e-08 Force max component initial, final = 0.187849 4.95908e-08 Final line search alpha, max atom move = 1 4.95908e-08 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 94.10 Neigh | 0.016569 | 0.016569 | 0.016569 | 0.0 | 1.06 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 1.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.05 Other | | 0.05598 | | | 3.58 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 45 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 : 888874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888874 -12.473574 -12.473574 16.942472 -0.30229363 -2.0357825 53.165491 -12.473574 0 888900 -12.47493 -12.47493 1.018838 -0.43241361 2.3443617 1.144566 -12.47493 0 889000 -12.47506 -12.47506 -0.30139752 -0.081619004 0.01581931 -0.83839288 -12.47506 0 889100 -12.475062 -12.475062 -0.0042106458 0.014160652 -0.049300533 0.022507943 -12.475062 0 889200 -12.475063 -12.475063 -0.0013786459 0.0023697656 -0.033262457 0.026756753 -12.475063 0 889300 -12.475063 -12.475063 0.0032710708 0.0019196516 0.0047434873 0.0031500733 -12.475063 0 889400 -12.475063 -12.475063 -0.0011128907 -0.0014221237 0.00084159122 -0.0027581396 -12.475063 0 889455 -12.475063 -12.475063 -0.00027537529 -7.622799e-05 -0.00037385156 -0.00037604632 -12.475063 0 Loop time of 1.16075 on 1 procs for 581 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 = -12.4735735037 -12.4750627716 -12.4750627716 Force two-norm initial, final = 0.17804 1.90786e-06 Force max component initial, final = 0.174297 1.23273e-06 Final line search alpha, max atom move = 1 1.23273e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 93.90 Neigh | 0.013316 | 0.013316 | 0.013316 | 0.0 | 1.15 Comm | 0.014213 | 0.014213 | 0.014213 | 0.0 | 1.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.04263 | | | 3.67 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 889455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889455 -12.464592 -12.464592 15.696616 -0.39606837 -1.5117602 48.997678 -12.464592 0 889500 -12.46579 -12.46579 -2.4515792 -3.0791221 -1.5985415 -2.6770741 -12.46579 0 889600 -12.465861 -12.465861 0.016762736 0.083725677 -0.0011938405 -0.032243628 -12.465861 0 889700 -12.465861 -12.465861 0.065852312 0.053889943 0.11176895 0.03189804 -12.465861 0 889800 -12.465861 -12.465861 -0.012433305 -0.021458304 0.028170963 -0.044012572 -12.465861 0 889900 -12.465862 -12.465862 -0.00077190785 0.0012577131 -0.0029317489 -0.00064168775 -12.465862 0 890000 -12.465862 -12.465862 0.0062489163 0.0072882126 0.0028883713 0.0085701649 -12.465862 0 890100 -12.465862 -12.465862 -0.00037367718 -0.00068124483 -0.00044529412 5.5074049e-06 -12.465862 0 890181 -12.465862 -12.465862 3.5787319e-07 4.3720821e-07 -1.9946273e-08 6.5635764e-07 -12.465862 0 Loop time of 1.39373 on 1 procs for 726 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4645915356 -12.4658615927 -12.4658615927 Force two-norm initial, final = 0.164138 2.6809e-08 Force max component initial, final = 0.160733 5.20827e-09 Final line search alpha, max atom move = 0.5 2.60414e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 93.68 Neigh | 0.01865 | 0.01865 | 0.01865 | 0.0 | 1.34 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 1.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.05 Other | | 0.05129 | | | 3.68 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 890181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890181 -12.456752 -12.456752 14.132118 -1.7234536 -0.72327966 44.843088 -12.456752 0 890200 -12.457659 -12.457659 -1.0026084 6.2970024 -6.2130045 -3.0918232 -12.457659 0 890300 -12.457793 -12.457793 -0.05970016 -0.053044235 -0.071191159 -0.054865087 -12.457793 0 890400 -12.457794 -12.457794 -0.13794301 -0.15442036 -0.098018415 -0.16139025 -12.457794 0 890500 -12.457794 -12.457794 -0.00081849828 -0.00096562317 -0.0008769096 -0.00061296208 -12.457794 0 890576 -12.457794 -12.457794 5.3727505e-06 -3.197448e-06 4.5031226e-06 1.4812577e-05 -12.457794 0 Loop time of 1.20199 on 1 procs for 395 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4567521179 -12.4577938647 -12.4577938647 Force two-norm initial, final = 0.150195 4.26423e-07 Force max component initial, final = 0.147191 9.00296e-08 Final line search alpha, max atom move = 0.5 4.50148e-08 Iterations, force evaluations = 395 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 92.45 Neigh | 0.011843 | 0.011843 | 0.011843 | 0.0 | 0.99 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 0.84 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.03 Other | | 0.06839 | | | 5.69 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 890576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890576 -12.457796 -12.457796 -0.0037304076 -0.00087876689 0.0014254106 -0.011737867 -12.457796 0 890600 -12.457796 -12.457796 -0.00010223104 -0.00019755528 0.0001352962 -0.00024443402 -12.457796 0 890700 -12.457796 -12.457796 -0.0006712385 -0.0014157723 0.00033375738 -0.00093170053 -12.457796 0 890780 -12.457796 -12.457796 2.3373566e-06 2.9704188e-06 4.4018143e-07 3.6014695e-06 -12.457796 0 Loop time of 0.82976 on 1 procs for 204 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 = -12.4577961276 -12.4577961277 -12.4577961277 Force two-norm initial, final = 3.96542e-05 1.83173e-08 Force max component initial, final = 3.85487e-05 1.18277e-08 Final line search alpha, max atom move = 1 1.18277e-08 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78876 | 0.78876 | 0.78876 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049915 | 0.0049915 | 0.0049915 | 0.0 | 0.60 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Other | | 0.03576 | | | 4.31 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 890780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890780 -12.450031 -12.450031 12.811097 -1.6232249 -0.16202111 40.218538 -12.450031 0 890800 -12.450761 -12.450761 -0.75049412 0.10194247 0.14708833 -2.5005132 -12.450761 0 890900 -12.450853 -12.450853 -0.16318185 -0.38467799 0.063341054 -0.16820861 -12.450853 0 891000 -12.450854 -12.450854 -0.0090997017 -0.012349399 0.023549395 -0.038499101 -12.450854 0 891100 -12.450854 -12.450854 -0.00074182729 -0.00017894319 -0.00037852841 -0.0016680103 -12.450854 0 891140 -12.450854 -12.450854 -2.2181239e-06 2.3628993e-05 -2.3010023e-05 -7.2733411e-06 -12.450854 0 Loop time of 0.656306 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4500309036 -12.4508536493 -12.4508536493 Force two-norm initial, final = 0.134621 4.42712e-07 Force max component initial, final = 0.132083 9.40188e-08 Final line search alpha, max atom move = 0.5 4.70094e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61118 | 0.61118 | 0.61118 | 0.0 | 93.12 Neigh | 0.011616 | 0.011616 | 0.011616 | 0.0 | 1.77 Comm | 0.0087013 | 0.0087013 | 0.0087013 | 0.0 | 1.33 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.05 Other | | 0.02441 | | | 3.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 891140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891140 -12.44441 -12.44441 10.783156 -1.8747559 -0.041584251 34.265808 -12.44441 0 891200 -12.444995 -12.444995 1.10072 1.8485635 0.71165901 0.74193755 -12.444995 0 891300 -12.445012 -12.445012 -0.15321265 -0.0968823 -0.12257286 -0.24018278 -12.445012 0 891400 -12.445013 -12.445013 -0.0048240028 -0.0016071385 -0.0070270467 -0.0058378232 -12.445013 0 891455 -12.445013 -12.445013 0.00073887048 0.00063938912 0.0011134509 0.00046377142 -12.445013 0 Loop time of 0.685636 on 1 procs for 315 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 = -12.4444103223 -12.4450125814 -12.4450125814 Force two-norm initial, final = 0.114776 4.95856e-06 Force max component initial, final = 0.11259 3.66001e-06 Final line search alpha, max atom move = 1 3.66001e-06 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60548 | 0.60548 | 0.60548 | 0.0 | 88.31 Neigh | 0.012444 | 0.012444 | 0.012444 | 0.0 | 1.81 Comm | 0.031993 | 0.031993 | 0.031993 | 0.0 | 4.67 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Other | | 0.03533 | | | 5.15 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 891455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891455 -12.439803 -12.439803 8.8357344 -1.8676519 0.016672054 28.358183 -12.439803 0 891500 -12.4402 -12.4402 -0.95345772 -1.9310378 0.28395302 -1.2132884 -12.4402 0 891600 -12.44022 -12.44022 -0.00061044977 0.017954608 0.03365073 -0.053436688 -12.44022 0 891700 -12.44022 -12.44022 0.069894161 0.053114707 0.081753628 0.074814149 -12.44022 0 891800 -12.44022 -12.44022 0.0051807297 -0.0054288079 -0.011201269 0.032172266 -12.44022 0 891900 -12.44022 -12.44022 0.0012340776 -0.001112673 0.0036847912 0.0011301144 -12.44022 0 892000 -12.44022 -12.44022 0.00044656898 -0.0007831008 0.0032162161 -0.0010934084 -12.44022 0 892100 -12.44022 -12.44022 0.00023453888 0.00097226396 -0.00052602227 0.00025737496 -12.44022 0 892110 -12.44022 -12.44022 0.00018881611 -0.00030275845 0.00030077929 0.00056842749 -12.44022 0 Loop time of 1.30241 on 1 procs for 655 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4398032462 -12.4402203842 -12.4402203842 Force two-norm initial, final = 0.0950552 2.34322e-06 Force max component initial, final = 0.0932202 1.86856e-06 Final line search alpha, max atom move = 1 1.86856e-06 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 94.68 Neigh | 0.0076296 | 0.0076296 | 0.0076296 | 0.0 | 0.59 Comm | 0.01503 | 0.01503 | 0.01503 | 0.0 | 1.15 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.05 Other | | 0.04594 | | | 3.53 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 892110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892110 -12.436147 -12.436147 6.9921592 -1.68251 0.035908153 22.623079 -12.436147 0 892200 -12.436415 -12.436415 -0.074386871 0.032804462 -0.15724815 -0.098716919 -12.436415 0 892300 -12.436416 -12.436416 0.023868491 -0.0025203478 0.057951813 0.016174007 -12.436416 0 892400 -12.436416 -12.436416 0.00011963827 0.00011401197 0.00024428741 6.1544518e-07 -12.436416 0 892465 -12.436416 -12.436416 1.2881042e-08 2.0744401e-08 7.5906898e-08 -5.8008172e-08 -12.436416 0 Loop time of 0.67078 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.436146981 -12.4364160649 -12.4364160649 Force two-norm initial, final = 0.0758801 3.2858e-07 Force max component initial, final = 0.0743954 6.6883e-08 Final line search alpha, max atom move = 0.5 3.34415e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6259 | 0.6259 | 0.6259 | 0.0 | 93.31 Neigh | 0.011066 | 0.011066 | 0.011066 | 0.0 | 1.65 Comm | 0.0086248 | 0.0086248 | 0.0086248 | 0.0 | 1.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.05 Other | | 0.0248 | | | 3.70 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 892465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892465 -12.433386 -12.433386 5.2553467 -1.3762061 0.03445299 17.107793 -12.433386 0 892500 -12.433527 -12.433527 0.0090436466 -0.11743567 -0.48416816 0.62873477 -12.433527 0 892600 -12.433534 -12.433534 -0.31201228 -0.52736926 0.020917152 -0.42958473 -12.433534 0 892700 -12.433538 -12.433538 0.09146935 0.25924594 -0.048233192 0.063395302 -12.433538 0 892800 -12.43354 -12.43354 0.10510501 0.33488051 0.041775771 -0.061341247 -12.43354 0 892900 -12.433542 -12.433542 0.065181066 0.15273537 0.023830906 0.018976919 -12.433542 0 893000 -12.433542 -12.433542 0.0017899341 0.0057017328 -0.00046035375 0.0001284233 -12.433542 0 893100 -12.433542 -12.433542 0.0039849808 0.017083331 0.001957559 -0.0070859481 -12.433542 0 893200 -12.433542 -12.433542 -0.0012008991 0.00034266335 -0.0036329247 -0.00031243585 -12.433542 0 893257 -12.433542 -12.433542 0.00029499697 0.0003123609 0.00032651924 0.00024611077 -12.433542 0 Loop time of 1.47454 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4333861324 -12.4335423301 -12.4335423301 Force two-norm initial, final = 0.0574109 1.70721e-06 Force max component initial, final = 0.0562757 1.07431e-06 Final line search alpha, max atom move = 1 1.07431e-06 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 94.56 Neigh | 0.0058484 | 0.0058484 | 0.0058484 | 0.0 | 0.40 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 1.21 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.05565 | | | 3.77 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 893257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893257 -12.431476 -12.431476 3.6152358 -0.99492237 0.021864277 11.818765 -12.431476 0 893300 -12.431549 -12.431549 0.15842125 -0.73663024 1.3365565 -0.12466255 -12.431549 0 893400 -12.431552 -12.431552 0.019782184 0.017349289 0.008695509 0.033301753 -12.431552 0 893500 -12.431552 -12.431552 0.0082445296 0.011864078 0.0084735544 0.0043959562 -12.431552 0 893600 -12.431552 -12.431552 0.0009390739 0.0010069806 0.00036858327 0.0014416578 -12.431552 0 893700 -12.431552 -12.431552 -0.00033282413 -0.00037305529 -0.00031044711 -0.00031496998 -12.431552 0 893800 -12.431552 -12.431552 -1.485413e-05 0.00010664144 5.5864861e-05 -0.00020706869 -12.431552 0 893900 -12.431552 -12.431552 8.8714953e-05 0.00010153721 9.3200286e-05 7.1407365e-05 -12.431552 0 894000 -12.431552 -12.431552 4.0576944e-05 3.1626086e-05 3.9980192e-05 5.0124555e-05 -12.431552 0 894100 -12.431552 -12.431552 -9.0407061e-06 -5.5322207e-06 -7.9776488e-06 -1.3612249e-05 -12.431552 0 894200 -12.431552 -12.431552 2.7128135e-08 -8.1275747e-07 -2.1449361e-07 1.1086355e-06 -12.431552 0 894300 -12.431552 -12.431552 3.1356068e-07 2.3954471e-06 8.0170911e-07 -2.2564742e-06 -12.431552 0 894312 -12.431552 -12.431552 -6.3733629e-08 5.5130921e-08 5.4447172e-08 -3.0077898e-07 -12.431552 0 Loop time of 2.60058 on 1 procs for 1055 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4314760044 -12.4315517532 -12.4315517532 Force two-norm initial, final = 0.0396756 1.58882e-09 Force max component initial, final = 0.0388867 9.89644e-10 Final line search alpha, max atom move = 0.5 4.94822e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4343 | 2.4343 | 2.4343 | 0.0 | 93.60 Neigh | 0.003849 | 0.003849 | 0.003849 | 0.0 | 0.15 Comm | 0.048696 | 0.048696 | 0.048696 | 0.0 | 1.87 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.04 Other | | 0.1126 | | | 4.33 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 894312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894312 -12.430385 -12.430385 2.0552081 -0.57340096 0.0024399543 6.7365854 -12.430385 0 894400 -12.430409 -12.430409 -0.14903883 -0.17658748 0.033630947 -0.30415995 -12.430409 0 894500 -12.43041 -12.43041 -0.031524837 0.01734695 -0.092929667 -0.018991793 -12.43041 0 894600 -12.43041 -12.43041 -0.014507385 -0.023562205 -0.031686995 0.011727044 -12.43041 0 894700 -12.43041 -12.43041 -0.0086562387 0.0048029996 0.0084667683 -0.039238484 -12.43041 0 894800 -12.43041 -12.43041 -0.004877531 -0.006877984 0.0024692563 -0.010223865 -12.43041 0 894900 -12.43041 -12.43041 -0.00081488476 -0.00051569372 -0.00074218462 -0.0011867759 -12.43041 0 895000 -12.43041 -12.43041 -4.5546493e-05 -7.6822937e-05 -5.1969366e-05 -7.8471767e-06 -12.43041 0 895020 -12.43041 -12.43041 1.4578094e-05 1.2275104e-05 -8.8057002e-05 0.00011951618 -12.43041 0 Loop time of 1.33681 on 1 procs for 708 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 = -12.4303846986 -12.4304097286 -12.4304097286 Force two-norm initial, final = 0.0226173 5.0081e-07 Force max component initial, final = 0.0221688 3.93305e-07 Final line search alpha, max atom move = 1 3.93305e-07 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 94.73 Neigh | 0.0030482 | 0.0030482 | 0.0030482 | 0.0 | 0.23 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 1.19 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.05075 | | | 3.80 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 895020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895020 -12.430094 -12.430094 0.55868386 -0.1373909 -0.019586405 1.8330289 -12.430094 0 895100 -12.430096 -12.430096 -0.022344822 -0.082693267 0.0030372877 0.012621513 -12.430096 0 895200 -12.430096 -12.430096 -0.0016884747 -0.0028419738 -0.00036400868 -0.0018594416 -12.430096 0 895300 -12.430096 -12.430096 -0.0011466522 0.0027368477 -0.0053014206 -0.00087538363 -12.430096 0 895400 -12.430096 -12.430096 -0.0001148159 -1.1058489e-05 -0.00041799191 8.4602697e-05 -12.430096 0 895500 -12.430096 -12.430096 9.6187002e-05 -0.00019884921 0.00010104781 0.00038636241 -12.430096 0 895551 -12.430096 -12.430096 -0.00011222846 3.4213469e-05 -2.2208032e-05 -0.00034869081 -12.430096 0 Loop time of 1.00447 on 1 procs for 531 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 = -12.4300938933 -12.4300957794 -12.4300957794 Force two-norm initial, final = 0.00614986 1.16136e-06 Force max component initial, final = 0.00603271 1.14758e-06 Final line search alpha, max atom move = 1 1.14758e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95265 | 0.95265 | 0.95265 | 0.0 | 94.84 Neigh | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.10 Comm | 0.011885 | 0.011885 | 0.011885 | 0.0 | 1.18 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.03838 | | | 3.82 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 895551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895551 -12.430599 -12.430599 -0.89249741 0.29074835 -0.042118625 -2.926122 -12.430599 0 895600 -12.430604 -12.430604 -0.22701659 -0.068921462 -0.34429401 -0.26783429 -12.430604 0 895700 -12.430604 -12.430604 0.10523509 0.10997495 0.13583483 0.069895495 -12.430604 0 895800 -12.430604 -12.430604 -0.0045151486 -0.0036520054 -0.0071620618 -0.0027313788 -12.430604 0 895900 -12.430604 -12.430604 -0.0015565759 0.00056077637 -0.0013173815 -0.0039131225 -12.430604 0 896000 -12.430604 -12.430604 0.00015894829 0.00035381355 0.00041243122 -0.00028939989 -12.430604 0 896100 -12.430604 -12.430604 -8.4810243e-07 -7.3836751e-06 -6.2535125e-06 1.109288e-05 -12.430604 0 896179 -12.430604 -12.430604 3.386902e-07 5.495277e-07 5.9081745e-07 -1.2427455e-07 -12.430604 0 Loop time of 1.16995 on 1 procs for 628 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 = -12.4305991681 -12.4306040636 -12.4306040636 Force two-norm initial, final = 0.00983779 3.37853e-09 Force max component initial, final = 0.00963047 1.94443e-09 Final line search alpha, max atom move = 1 1.94443e-09 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 94.90 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 1.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.04447 | | | 3.80 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 896179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896179 -12.43191 -12.43191 -2.314963 0.6912923 -0.063559185 -7.572622 -12.43191 0 896200 -12.431939 -12.431939 0.18305412 0.51813706 -0.1633289 0.19435419 -12.431939 0 896300 -12.431942 -12.431942 0.29167125 0.22875117 0.59662187 0.049640698 -12.431942 0 896400 -12.431943 -12.431943 -0.075151816 -0.16957221 -0.16876771 0.11288447 -12.431943 0 896500 -12.431943 -12.431943 -0.0064391582 0.02972973 -0.049769137 0.0007219327 -12.431943 0 896600 -12.431943 -12.431943 0.00017232441 -0.0039327381 0.0098051073 -0.005355396 -12.431943 0 896700 -12.431943 -12.431943 -0.00057838451 0.00023277753 0.0021018913 -0.0040698223 -12.431943 0 896731 -12.431943 -12.431943 -0.00021980426 -0.00074542582 3.1830274e-05 5.4182771e-05 -12.431943 0 Loop time of 1.03808 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4319100532 -12.4319434774 -12.4319434774 Force two-norm initial, final = 0.025439 2.46583e-06 Force max component initial, final = 0.024922 2.45295e-06 Final line search alpha, max atom move = 1 2.45295e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98358 | 0.98358 | 0.98358 | 0.0 | 94.75 Neigh | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.23 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 1.18 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.03917 | | | 3.77 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 896731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896731 -12.43405 -12.43405 -3.7249686 1.0443466 -0.081783328 -12.137469 -12.43405 0 896800 -12.434135 -12.434135 -0.25124934 -0.40020479 -0.0033595618 -0.35018369 -12.434135 0 896900 -12.434137 -12.434137 -0.018957934 0.088225357 -0.072554236 -0.072544922 -12.434137 0 897000 -12.434137 -12.434137 0.055139878 0.032430324 0.085453794 0.047535514 -12.434137 0 897100 -12.434137 -12.434137 0.00071081982 -0.0047759596 0.025493418 -0.018584999 -12.434137 0 897200 -12.434137 -12.434137 -0.0035674241 -0.004718576 -0.002188108 -0.0037955883 -12.434137 0 897300 -12.434137 -12.434137 -0.00069482273 -0.0084582383 0.00060321751 0.0057705526 -12.434137 0 897400 -12.434137 -12.434137 4.4902158e-05 2.6204241e-05 5.5168902e-05 5.333333e-05 -12.434137 0 897431 -12.434137 -12.434137 -2.0912699e-05 3.4554352e-06 -2.6866827e-05 -3.9326705e-05 -12.434137 0 Loop time of 1.47565 on 1 procs for 700 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 = -12.4340498772 -12.4341374571 -12.4341374571 Force two-norm initial, final = 0.0407542 1.75869e-07 Force max component initial, final = 0.0399407 1.29412e-07 Final line search alpha, max atom move = 1 1.29412e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4032 | 1.4032 | 1.4032 | 0.0 | 95.09 Neigh | 0.0051401 | 0.0051401 | 0.0051401 | 0.0 | 0.35 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 1.13 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.04983 | | | 3.38 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 897431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897431 -12.437055 -12.437055 -5.1354028 1.3314327 -0.09382644 -16.643815 -12.437055 0 897500 -12.43722 -12.43722 -0.15695628 -0.16951051 -0.098686194 -0.20267214 -12.43722 0 897600 -12.437223 -12.437223 0.024336743 0.01902091 -0.0068768269 0.060866146 -12.437223 0 897700 -12.437223 -12.437223 -0.00071460288 -0.0021654007 -0.041612699 0.041634291 -12.437223 0 897800 -12.437223 -12.437223 -0.00016290566 -3.3674782e-05 -9.7957304e-05 -0.00035708491 -12.437223 0 897900 -12.437223 -12.437223 -5.2848807e-05 -0.00021913577 0.00012248322 -6.1893871e-05 -12.437223 0 898000 -12.437223 -12.437223 3.5991487e-05 -1.1402019e-05 -0.00014781059 0.00026718707 -12.437223 0 898088 -12.437223 -12.437223 5.4881502e-05 -2.5505846e-05 0.00076544447 -0.00057529412 -12.437223 0 Loop time of 1.33942 on 1 procs for 657 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.43705524 -12.4372233133 -12.4372233133 Force two-norm initial, final = 0.0558558 3.23412e-06 Force max component initial, final = 0.0547597 2.51781e-06 Final line search alpha, max atom move = 1 2.51781e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2703 | 1.2703 | 1.2703 | 0.0 | 94.84 Neigh | 0.0073664 | 0.0073664 | 0.0073664 | 0.0 | 0.55 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 1.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.04539 | | | 3.39 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898088 -12.440975 -12.440975 -6.557112 1.5261573 -0.093771863 -21.103721 -12.440975 0 898100 -12.441194 -12.441194 -0.46047574 -0.67773515 -0.4717408 -0.23195126 -12.441194 0 898200 -12.441239 -12.441239 0.35545727 -0.23377838 0.81753474 0.48261545 -12.441239 0 898300 -12.441247 -12.441247 0.035301609 -0.26453134 0.46702653 -0.096590363 -12.441247 0 898400 -12.441249 -12.441249 -0.14778968 -0.39098434 0.065906737 -0.11829143 -12.441249 0 898500 -12.441251 -12.441251 -0.082742182 -0.14530426 -0.020676591 -0.0822457 -12.441251 0 898600 -12.441251 -12.441251 -0.025148503 -0.0095577772 -0.043132767 -0.022754964 -12.441251 0 898700 -12.441251 -12.441251 -3.3394717e-05 0.00055260298 -0.00056295087 -8.9836254e-05 -12.441251 0 898800 -12.441251 -12.441251 0.0002662438 0.00021617445 6.2543965e-07 0.00058193151 -12.441251 0 898900 -12.441251 -12.441251 1.4956774e-05 -1.6903261e-05 5.0831464e-05 1.094212e-05 -12.441251 0 899000 -12.441251 -12.441251 -1.5320551e-05 -2.9025535e-05 -6.0902765e-07 -1.632709e-05 -12.441251 0 899100 -12.441251 -12.441251 -8.831829e-08 -1.5612362e-07 -2.565658e-07 1.4773455e-07 -12.441251 0 899152 -12.441251 -12.441251 -3.931044e-11 3.2089898e-10 3.5589663e-10 -7.9472693e-10 -12.441251 0 Loop time of 2.25115 on 1 procs for 1064 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4409746189 -12.4412506092 -12.4412506092 Force two-norm initial, final = 0.0707792 7.27933e-12 Force max component initial, final = 0.0694157 2.61405e-12 Final line search alpha, max atom move = 0.5 1.30703e-12 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1275 | 2.1275 | 2.1275 | 0.0 | 94.51 Neigh | 0.0057459 | 0.0057459 | 0.0057459 | 0.0 | 0.26 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 1.13 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.04 Other | | 0.09136 | | | 4.06 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899152 -12.445865 -12.445865 -7.9948952 1.5996403 -0.075794125 -25.508532 -12.445865 0 899200 -12.446257 -12.446257 2.4218214 2.9380321 3.1415111 1.1859209 -12.446257 0 899300 -12.446278 -12.446278 0.14619465 0.099079143 0.17224234 0.16726246 -12.446278 0 899400 -12.446278 -12.446278 0.001757057 0.010795137 -0.010276448 0.004752482 -12.446278 0 899500 -12.446278 -12.446278 1.7118469e-05 -0.0008870615 0.00068719446 0.00025122245 -12.446278 0 899600 -12.446278 -12.446278 -2.5239124e-05 6.0558797e-05 -6.163452e-05 -7.4641649e-05 -12.446278 0 899700 -12.446278 -12.446278 -9.399856e-06 -1.4782879e-05 -1.3847594e-05 4.3090463e-07 -12.446278 0 899800 -12.446278 -12.446278 7.3533871e-08 6.0836919e-09 7.6163461e-09 2.0690158e-07 -12.446278 0 899819 -12.446278 -12.446278 1.691483e-06 1.1019976e-06 2.0216967e-06 1.9507546e-06 -12.446278 0 Loop time of 2.27705 on 1 procs for 667 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 = -12.4458653942 -12.4462775996 -12.4462775996 Force two-norm initial, final = 0.0854936 9.93443e-09 Force max component initial, final = 0.0838773 6.64544e-09 Final line search alpha, max atom move = 1 6.64544e-09 Iterations, force evaluations = 667 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.11 | 2.11 | 2.11 | 0.0 | 92.66 Neigh | 0.0098062 | 0.0098062 | 0.0098062 | 0.0 | 0.43 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 1.25 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.03 Other | | 0.1281 | | | 5.62 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 899819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899819 -12.451859 -12.451859 -8.132895 3.3319879 0.13411424 -27.864787 -12.451859 0 899900 -12.452394 -12.452394 -0.15926384 -0.071808291 -0.083702497 -0.32228073 -12.452394 0 900000 -12.452397 -12.452397 0.034071293 -0.036670543 -0.031912404 0.17079683 -12.452397 0 900100 -12.452397 -12.452397 -0.025423288 0.0034544363 -0.0018497872 -0.077874513 -12.452397 0 900200 -12.452397 -12.452397 -0.012998201 -0.015090992 -0.013952178 -0.0099514346 -12.452397 0 900300 -12.452397 -12.452397 1.8527882e-07 0.0014539885 -0.00067779381 -0.00077563886 -12.452397 0 900400 -12.452397 -12.452397 0.0017407935 0.00072035436 0.0020824733 0.0024195528 -12.452397 0 900500 -12.452397 -12.452397 -2.9896361e-05 -9.0624056e-05 -1.8748375e-06 2.8098099e-06 -12.452397 0 900559 -12.452397 -12.452397 -5.4788589e-05 -0.00014021154 1.1990538e-05 -3.6144762e-05 -12.452397 0 Loop time of 1.98627 on 1 procs for 740 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 = -12.4518592921 -12.4523972075 -12.4523972075 Force two-norm initial, final = 0.094019 4.88154e-07 Force max component initial, final = 0.0915894 4.60636e-07 Final line search alpha, max atom move = 1 4.60636e-07 Iterations, force evaluations = 740 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.873 | 1.873 | 1.873 | 0.0 | 94.30 Neigh | 0.010465 | 0.010465 | 0.010465 | 0.0 | 0.53 Comm | 0.030355 | 0.030355 | 0.030355 | 0.0 | 1.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.07161 | | | 3.61 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 900559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900559 -12.458907 -12.458907 -10.895304 1.1460569 0.069199024 -33.901169 -12.458907 0 900600 -12.459623 -12.459623 0.66712715 4.1446828 0.25639615 -2.3996975 -12.459623 0 900700 -12.459663 -12.459663 -0.22786291 -0.38504253 -0.68899347 0.39044727 -12.459663 0 900800 -12.459665 -12.459665 -0.16443351 0.099381413 -0.43181021 -0.16087172 -12.459665 0 900900 -12.459668 -12.459668 -0.041634065 -0.24612879 -0.16476276 0.28598935 -12.459668 0 901000 -12.459671 -12.459671 0.071717178 0.029771118 0.14998444 0.035395976 -12.459671 0 901100 -12.459671 -12.459671 0.054522154 0.081340328 0.051889084 0.03033705 -12.459671 0 901200 -12.459671 -12.459671 0.0037536917 0.004073188 -0.0012952822 0.0084831694 -12.459671 0 901300 -12.459671 -12.459671 -5.6520892e-05 1.415543e-06 -3.0933328e-05 -0.00014004489 -12.459671 0 901400 -12.459671 -12.459671 -0.00045514053 -0.00065986591 0.00024627157 -0.00095182725 -12.459671 0 901500 -12.459671 -12.459671 9.1192015e-05 3.3385672e-05 9.3777553e-05 0.00014641282 -12.459671 0 901536 -12.459671 -12.459671 -0.00010756181 -7.4529934e-05 -5.5324007e-05 -0.00019283149 -12.459671 0 Loop time of 1.88505 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 = -12.4589069454 -12.4596707281 -12.4596707281 Force two-norm initial, final = 0.113447 7.06854e-07 Force max component initial, final = 0.111385 6.33569e-07 Final line search alpha, max atom move = 1 6.33569e-07 Iterations, force evaluations = 977 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7752 | 1.7752 | 1.7752 | 0.0 | 94.17 Neigh | 0.014327 | 0.014327 | 0.014327 | 0.0 | 0.76 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 1.22 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.05 Other | | 0.07141 | | | 3.79 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 37 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 : 901536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901536 -12.467092 -12.467092 -12.948761 -0.3714024 0.18621 -38.66109 -12.467092 0 901600 -12.468065 -12.468065 -1.8354574 0.93885483 -0.88545469 -5.5597724 -12.468065 0 901700 -12.468097 -12.468097 0.27182226 1.1921754 -0.27940611 -0.09730255 -12.468097 0 901800 -12.468103 -12.468103 0.065624473 -0.071382248 -0.069547412 0.33780308 -12.468103 0 901900 -12.468105 -12.468105 -0.031894215 0.17329768 0.10315448 -0.37213481 -12.468105 0 902000 -12.468106 -12.468106 -0.0052683035 -0.00015853752 -0.0055200747 -0.010126298 -12.468106 0 902100 -12.468106 -12.468106 0.0023423928 0.0024039583 0.0025480558 0.0020751644 -12.468106 0 902200 -12.468106 -12.468106 -0.00027238655 -0.00078973879 -0.00026199211 0.00023457124 -12.468106 0 902300 -12.468106 -12.468106 3.2272218e-05 5.0504438e-05 -0.00033986656 0.00038617878 -12.468106 0 902343 -12.468106 -12.468106 -2.0291808e-06 1.6071851e-05 -4.0432306e-06 -1.8116162e-05 -12.468106 0 Loop time of 3.30229 on 1 procs for 807 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 = -12.4670915221 -12.4681055451 -12.4681055451 Force two-norm initial, final = 0.12922 9.48525e-08 Force max component initial, final = 0.126958 5.94911e-08 Final line search alpha, max atom move = 1 5.94911e-08 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.071 | 3.071 | 3.071 | 0.0 | 93.00 Neigh | 0.069165 | 0.069165 | 0.069165 | 0.0 | 2.09 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.62 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.02 Other | | 0.1407 | | | 4.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 902343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902343 -12.476603 -12.476603 -13.673481 -0.69301934 0.83627571 -41.163699 -12.476603 0 902400 -12.477725 -12.477725 -0.22782117 1.3758445 -0.58995155 -1.4693565 -12.477725 0 902500 -12.477777 -12.477777 -0.11264287 -0.23198053 -0.18500889 0.079060818 -12.477777 0 902600 -12.477778 -12.477778 0.00044439569 0.032815041 -0.0068368001 -0.024645054 -12.477778 0 902700 -12.477778 -12.477778 -1.4957299e-05 -0.0019859988 0.00033838398 0.001602743 -12.477778 0 902800 -12.477778 -12.477778 9.118423e-05 0.00063228321 -0.00093107663 0.00057234611 -12.477778 0 902900 -12.477778 -12.477778 -0.00049693999 0.0001636694 -0.0015876816 -6.6807738e-05 -12.477778 0 902968 -12.477778 -12.477778 -2.0224027e-05 -0.00015332092 0.00012847556 -3.5826712e-05 -12.477778 0 Loop time of 1.26122 on 1 procs for 625 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 = -12.4766025337 -12.477778347 -12.477778347 Force two-norm initial, final = 0.137697 7.01545e-07 Force max component initial, final = 0.135092 5.02813e-07 Final line search alpha, max atom move = 1 5.02813e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 93.19 Neigh | 0.024286 | 0.024286 | 0.024286 | 0.0 | 1.93 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 1.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.04507 | | | 3.57 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 902968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902968 -12.487075 -12.487075 -14.316299 -1.1741314 1.2965839 -43.071349 -12.487075 0 903000 -12.488292 -12.488292 -5.5024983 -7.2080162 -5.5716972 -3.7277815 -12.488292 0 903100 -12.488386 -12.488386 -1.1700065 -0.73329816 -2.4145977 -0.36212374 -12.488386 0 903200 -12.488389 -12.488389 -0.007257321 0.017110068 -0.0080076984 -0.030874333 -12.488389 0 903300 -12.488389 -12.488389 0.058370177 0.073704959 0.021424745 0.079980826 -12.488389 0 903400 -12.488389 -12.488389 -0.01985173 -0.018280258 -0.042804908 0.0015299757 -12.488389 0 903500 -12.488389 -12.488389 -0.011087555 -0.0094523559 -0.011058042 -0.012752266 -12.488389 0 903600 -12.488389 -12.488389 -0.00033832194 -0.00082628813 0.0016760243 -0.001864702 -12.488389 0 903685 -12.488389 -12.488389 2.0587211e-07 -1.1763329e-06 7.1108561e-07 1.0828636e-06 -12.488389 0 Loop time of 1.56487 on 1 procs for 717 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4870747088 -12.4883892585 -12.4883892585 Force two-norm initial, final = 0.144147 7.023e-07 Force max component initial, final = 0.141264 1.48442e-07 Final line search alpha, max atom move = 0.5 7.42211e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 93.90 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 1.42 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 1.18 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.05386 | | | 3.44 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 903685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903685 -12.497989 -12.497989 -14.941176 -3.6569805 2.0498593 -43.216408 -12.497989 0 903700 -12.499093 -12.499093 -3.320122 7.6848172 -16.136423 -1.5087605 -12.499093 0 903800 -12.499331 -12.499331 -0.50746897 -0.63678729 -0.53161217 -0.35400745 -12.499331 0 903900 -12.49934 -12.49934 -0.037830545 -0.076966265 0.01477202 -0.051297389 -12.49934 0 904000 -12.49934 -12.49934 -0.0038347286 -0.016422622 0.0021558252 0.0027626113 -12.49934 0 904100 -12.49934 -12.49934 -0.0012990102 0.0046640648 0.0015964039 -0.010157499 -12.49934 0 904200 -12.49934 -12.49934 -0.0036835785 -0.0030122791 -0.0032038777 -0.0048345787 -12.49934 0 904300 -12.49934 -12.49934 -0.00072067411 -0.0011613554 -0.0015632215 0.00056255461 -12.49934 0 904309 -12.49934 -12.49934 0.0010910734 0.00093085507 0.0013551625 0.00098720263 -12.49934 0 Loop time of 2.21151 on 1 procs for 624 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 = -12.4979892186 -12.4993404924 -12.4993404924 Force two-norm initial, final = 0.145181 6.29237e-06 Force max component initial, final = 0.141651 4.43913e-06 Final line search alpha, max atom move = 1 4.43913e-06 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0373 | 2.0373 | 2.0373 | 0.0 | 92.12 Neigh | 0.025627 | 0.025627 | 0.025627 | 0.0 | 1.16 Comm | 0.045394 | 0.045394 | 0.045394 | 0.0 | 2.05 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.03 Other | | 0.1024 | | | 4.63 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 904309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904309 -12.508588 -12.508588 -14.22125 -5.7859518 3.4391248 -40.316923 -12.508588 0 904400 -12.509763 -12.509763 0.98203733 0.11474462 1.1728966 1.6584708 -12.509763 0 904500 -12.509785 -12.509785 -0.28892749 0.23217961 -0.85044643 -0.24851566 -12.509785 0 904600 -12.509787 -12.509787 0.028995187 -0.053850087 0.23191617 -0.091080525 -12.509787 0 904700 -12.509787 -12.509787 0.019557067 0.012421891 0.017053587 0.029195724 -12.509787 0 904800 -12.509788 -12.509788 0.051553197 0.054954218 0.047038321 0.052667053 -12.509788 0 904900 -12.509788 -12.509788 -0.0025224605 0.0035081107 -0.016524382 0.0054488904 -12.509788 0 905000 -12.509788 -12.509788 -0.0049550295 0.0043947064 -0.0081584487 -0.011101346 -12.509788 0 905100 -12.509788 -12.509788 0.0041110133 0.0089021163 0.0012727048 0.0021582189 -12.509788 0 905200 -12.509788 -12.509788 -9.8233875e-05 -0.00014245865 -5.7768516e-05 -9.4474462e-05 -12.509788 0 905209 -12.509788 -12.509788 0.00016862552 0.0003205815 0.0001867962 -1.5011413e-06 -12.509788 0 Loop time of 2.80322 on 1 procs for 900 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 = -12.5085882795 -12.5097875901 -12.5097875901 Force two-norm initial, final = 0.136641 1.23553e-06 Force max component initial, final = 0.132065 1.04941e-06 Final line search alpha, max atom move = 1 1.04941e-06 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5804 | 2.5804 | 2.5804 | 0.0 | 92.05 Neigh | 0.11834 | 0.11834 | 0.11834 | 0.0 | 4.22 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 0.83 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.03 Other | | 0.08025 | | | 2.86 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 905209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905209 -12.517765 -12.517765 -12.137664 -8.0874207 5.3945639 -33.720135 -12.517765 0 905300 -12.51859 -12.51859 -0.32824327 -0.29958879 -0.090601748 -0.59453927 -12.51859 0 905400 -12.518598 -12.518598 0.023083067 0.042449709 -0.073139793 0.099939287 -12.518598 0 905500 -12.518598 -12.518598 0.033022729 0.1278744 0.0027750469 -0.03158126 -12.518598 0 905600 -12.518598 -12.518598 -0.05180621 -0.037790689 -0.065664911 -0.051963029 -12.518598 0 905700 -12.518598 -12.518598 0.015944032 -0.0064906207 0.042418674 0.011904043 -12.518598 0 905800 -12.518598 -12.518598 0.00073717244 0.0066232919 -0.0065110125 0.0020992379 -12.518598 0 905900 -12.518598 -12.518598 -0.010318255 -0.020727606 0.0027806333 -0.013007793 -12.518598 0 906000 -12.518598 -12.518598 -0.0025437801 -0.0025210872 -0.0024550363 -0.0026552168 -12.518598 0 906100 -12.518598 -12.518598 8.5412543e-06 0.0038790653 0.0046312459 -0.0084846874 -12.518598 0 906200 -12.518598 -12.518598 0.0016890445 0.0016646208 0.0016025991 0.0017999137 -12.518598 0 906264 -12.518598 -12.518598 -0.00015895096 -0.00012921581 -0.0001293959 -0.00021824118 -12.518598 0 Loop time of 3.29534 on 1 procs for 1055 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5177648795 -12.5185982676 -12.5185982676 Force two-norm initial, final = 0.117206 1.41894e-06 Force max component initial, final = 0.110391 7.14553e-07 Final line search alpha, max atom move = 0.5 3.57277e-07 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.08 | 3.08 | 3.08 | 0.0 | 93.47 Neigh | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.67 Comm | 0.027586 | 0.027586 | 0.027586 | 0.0 | 0.84 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.03 Other | | 0.1645 | | | 4.99 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 906264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906264 -12.524149 -12.524149 -8.7186362 -10.256879 7.0424684 -22.941498 -12.524149 0 906300 -12.524505 -12.524505 0.1899375 0.16232686 0.32646212 0.081023513 -12.524505 0 906400 -12.524533 -12.524533 0.057020954 0.19053751 -0.11379068 0.094316038 -12.524533 0 906500 -12.524533 -12.524533 -0.011561105 -0.025507781 -0.021425686 0.012250153 -12.524533 0 906600 -12.524533 -12.524533 -0.016676093 -0.036315977 -0.020151025 0.006438724 -12.524533 0 906700 -12.524533 -12.524533 0.0060080179 0.00086809443 0.010177433 0.0069785259 -12.524533 0 906800 -12.524533 -12.524533 -0.0029951554 -0.0031037772 -0.0020545839 -0.0038271052 -12.524533 0 906900 -12.524533 -12.524533 0.00043700442 0.0006042102 0.00040663717 0.0003001659 -12.524533 0 906974 -12.524533 -12.524533 1.584796e-07 -2.7679628e-06 1.4104187e-06 1.8329829e-06 -12.524533 0 Loop time of 1.73627 on 1 procs for 710 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5241491223 -12.5245328317 -12.5245328317 Force two-norm initial, final = 0.0868889 9.30041e-08 Force max component initial, final = 0.0750713 1.76689e-08 Final line search alpha, max atom move = 0.5 8.83447e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6338 | 1.6338 | 1.6338 | 0.0 | 94.10 Neigh | 0.018193 | 0.018193 | 0.018193 | 0.0 | 1.05 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 1.15 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.04 Other | | 0.06338 | | | 3.65 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 906974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906974 -12.526877 -12.526877 -3.8538998 -11.283916 9.2420124 -9.5197962 -12.526877 0 907000 -12.526938 -12.526938 -1.4066395 -2.4874525 -0.57427985 -1.158186 -12.526938 0 907100 -12.526945 -12.526945 -0.35835536 -0.13814257 -0.46560402 -0.47131949 -12.526945 0 907200 -12.526947 -12.526947 -0.25047002 -0.25050977 -0.25551179 -0.24538849 -12.526947 0 907300 -12.526948 -12.526948 0.014469499 0.089518763 -0.063308185 0.017197918 -12.526948 0 907400 -12.526948 -12.526948 -0.046462181 -0.032125077 -0.04719603 -0.060065437 -12.526948 0 907500 -12.526948 -12.526948 -0.00077777165 0.048440188 -0.025205765 -0.025567738 -12.526948 0 907600 -12.526948 -12.526948 0.006731678 0.0036554207 0.010820139 0.0057194749 -12.526948 0 907700 -12.526948 -12.526948 -0.0001388688 -0.003734313 -0.0013456405 0.0046633471 -12.526948 0 907800 -12.526948 -12.526948 0.00023837545 -0.001533001 -8.1714745e-05 0.0023298421 -12.526948 0 907900 -12.526948 -12.526948 0.0020088947 -0.0013583227 0.00031099664 0.0070740101 -12.526948 0 908000 -12.526948 -12.526948 0.0015400199 0.00093044597 0.00069968157 0.002989932 -12.526948 0 908097 -12.526948 -12.526948 -8.4706232e-06 -1.6353425e-05 -2.3059941e-05 1.4001496e-05 -12.526948 0 Loop time of 2.70737 on 1 procs for 1123 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 = -12.5268766949 -12.5269482773 -12.5269482773 Force two-norm initial, final = 0.0573719 1.64196e-07 Force max component initial, final = 0.0369134 7.54076e-08 Final line search alpha, max atom move = 1 7.54076e-08 Iterations, force evaluations = 1123 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5633 | 2.5633 | 2.5633 | 0.0 | 94.68 Neigh | 0.0027459 | 0.0027459 | 0.0027459 | 0.0 | 0.10 Comm | 0.029345 | 0.029345 | 0.029345 | 0.0 | 1.08 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.04 Other | | 0.1106 | | | 4.08 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 908097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908097 -12.526078 -12.526078 1.3074503 -10.954796 11.420017 3.45713 -12.526078 0 908100 -12.526088 -12.526088 0.33250508 0.082307387 0.34811681 0.56709106 -12.526088 0 908200 -12.526095 -12.526095 0.0059040955 0.037261486 -0.04434079 0.02479159 -12.526095 0 908300 -12.526095 -12.526095 -0.022124727 -0.015480396 -0.049291941 -0.0016018435 -12.526095 0 908400 -12.526095 -12.526095 -0.0043710463 -0.0046320055 -0.0027936276 -0.0056875057 -12.526095 0 908500 -12.526095 -12.526095 0.0010815696 0.0066964535 0.002132089 -0.0055838336 -12.526095 0 908600 -12.526095 -12.526095 4.3009358e-06 -1.7339562e-06 -1.7927428e-06 1.6429506e-05 -12.526095 0 908635 -12.526095 -12.526095 1.4371396e-06 7.7953376e-08 8.0764512e-07 3.4258202e-06 -12.526095 0 Loop time of 1.31728 on 1 procs for 538 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 = -12.5260775807 -12.5260953438 -12.5260953438 Force two-norm initial, final = 0.053039 1.64191e-08 Force max component initial, final = 0.037354 1.12054e-08 Final line search alpha, max atom move = 1 1.12054e-08 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 95.03 Neigh | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.13 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 1.11 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.04 Other | | 0.04852 | | | 3.68 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 908635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908635 -12.522885 -12.522885 5.2089254 -9.0878041 11.755601 12.958979 -12.522885 0 908700 -12.522995 -12.522995 -0.32967626 -0.35598172 -0.036113175 -0.59693389 -12.522995 0 908800 -12.522998 -12.522998 -0.28351836 -0.37674098 0.035209589 -0.5090237 -12.522998 0 908900 -12.522999 -12.522999 -0.12278145 -0.19654131 -0.13350601 -0.038297019 -12.522999 0 909000 -12.523001 -12.523001 0.010814741 -0.034918698 -0.0079761413 0.075339061 -12.523001 0 909100 -12.523001 -12.523001 0.0095827153 0.00193481 0.0042424864 0.022570849 -12.523001 0 909200 -12.523001 -12.523001 -0.0033775617 -0.0055679479 -0.0048981036 0.00033336631 -12.523001 0 909300 -12.523001 -12.523001 -0.0009073668 -0.0004900286 -0.00050346823 -0.0017286036 -12.523001 0 909400 -12.523001 -12.523001 0.00062641 0.00051114282 0.00065537469 0.00071271251 -12.523001 0 909500 -12.523001 -12.523001 -7.0468251e-05 0.0002782193 -0.00032099224 -0.00016863181 -12.523001 0 909600 -12.523001 -12.523001 -1.8710849e-05 -1.4299059e-05 -2.0578851e-06 -3.9775602e-05 -12.523001 0 909697 -12.523001 -12.523001 -2.398105e-09 -3.4227964e-08 3.4370577e-08 -7.3369279e-09 -12.523001 0 Loop time of 2.53322 on 1 procs for 1062 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5228851197 -12.5230009563 -12.5230009563 Force two-norm initial, final = 0.0651382 5.01224e-09 Force max component initial, final = 0.0423895 9.87831e-10 Final line search alpha, max atom move = 0.5 4.93916e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3945 | 2.3945 | 2.3945 | 0.0 | 94.53 Neigh | 0.0043912 | 0.0043912 | 0.0043912 | 0.0 | 0.17 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 1.10 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.105 | | | 4.15 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909697 -12.518572 -12.518572 6.7412032 -8.4839879 10.992799 17.714799 -12.518572 0 909700 -12.51859 -12.51859 2.5024133 1.0018648 1.3834204 5.1219546 -12.51859 0 909800 -12.518768 -12.518768 0.11113121 0.59459279 0.018097347 -0.2792965 -12.518768 0 909900 -12.518773 -12.518773 -0.1592848 -0.43156378 0.22062345 -0.26691408 -12.518773 0 910000 -12.518774 -12.518774 -4.9592318e-05 -0.17176322 0.11374192 0.057872521 -12.518774 0 910100 -12.518775 -12.518775 6.7549785e-05 0.00072374151 -0.00017137082 -0.00034972134 -12.518775 0 910200 -12.518775 -12.518775 -0.001326046 -0.0063688027 0.00060199373 0.0017886709 -12.518775 0 910300 -12.518775 -12.518775 -0.0001948838 -0.00018941569 -3.0344012e-05 -0.00036489168 -12.518775 0 910319 -12.518775 -12.518775 9.6600651e-05 0.00040512179 -2.9226528e-05 -8.6093313e-05 -12.518775 0 Loop time of 2.47989 on 1 procs for 622 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 = -12.5185716064 -12.5187746818 -12.5187746818 Force two-norm initial, final = 0.0746826 1.37354e-06 Force max component initial, final = 0.0579552 1.32593e-06 Final line search alpha, max atom move = 1 1.32593e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3666 | 2.3666 | 2.3666 | 0.0 | 95.43 Neigh | 0.0087383 | 0.0087383 | 0.0087383 | 0.0 | 0.35 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 0.62 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.03 Other | | 0.08839 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 910319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910319 -12.514124 -12.514124 7.1119161 -6.8296436 9.5073994 18.657992 -12.514124 0 910400 -12.514341 -12.514341 -0.35732293 -0.51917837 -0.33087076 -0.22191966 -12.514341 0 910500 -12.514343 -12.514343 -0.0033337835 0.03938934 -0.02680222 -0.022588471 -12.514343 0 910600 -12.514343 -12.514343 -0.044446777 -0.065976592 -0.047499072 -0.019864668 -12.514343 0 910700 -12.514343 -12.514343 -0.0069736426 -0.0091078598 -0.0048047041 -0.0070083639 -12.514343 0 910800 -12.514343 -12.514343 -0.010174765 -0.025952837 -0.0072350129 0.0026635566 -12.514343 0 910900 -12.514343 -12.514343 -0.0016182989 -0.00046002451 -0.0059132999 0.0015184277 -12.514343 0 911000 -12.514343 -12.514343 -0.0005567996 -0.00040576127 -0.00079438683 -0.00047025071 -12.514343 0 911100 -12.514343 -12.514343 0.00010558379 0.00010914069 0.00010161613 0.00010599454 -12.514343 0 911200 -12.514343 -12.514343 0.0002492673 0.00044650555 0.00037229278 -7.0996441e-05 -12.514343 0 911298 -12.514343 -12.514343 -1.6858586e-05 -3.6277034e-05 -3.1291176e-05 1.6992451e-05 -12.514343 0 Loop time of 2.94854 on 1 procs for 979 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 = -12.5141236708 -12.5143428065 -12.5143428065 Force two-norm initial, final = 0.0732405 1.66921e-07 Force max component initial, final = 0.0610535 1.18751e-07 Final line search alpha, max atom move = 1 1.18751e-07 Iterations, force evaluations = 979 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7851 | 2.7851 | 2.7851 | 0.0 | 94.46 Neigh | 0.026815 | 0.026815 | 0.026815 | 0.0 | 0.91 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 1.29 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.04 Other | | 0.09731 | | | 3.30 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 25 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 : 911298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911298 -12.510148 -12.510148 6.434931 -5.2189451 7.6557056 16.868033 -12.510148 0 911300 -12.51016 -12.51016 -0.469908 0.92063983 0.13202133 -2.4623851 -12.51016 0 911400 -12.510325 -12.510325 -0.098027735 -0.085240975 -0.085248901 -0.12359333 -12.510325 0 911500 -12.510326 -12.510326 0.0028248541 -0.016085463 0.019740543 0.0048194831 -12.510326 0 911600 -12.510326 -12.510326 0.02482327 0.009650253 0.053396023 0.011423535 -12.510326 0 911700 -12.510326 -12.510326 -0.00127547 -8.6309637e-05 -0.00045896975 -0.0032811305 -12.510326 0 911800 -12.510326 -12.510326 -3.5714692e-05 -3.4949655e-05 -3.0094028e-05 -4.2100394e-05 -12.510326 0 911808 -12.510326 -12.510326 1.0690492e-05 0.00016030408 -1.0438138e-05 -0.00011779447 -12.510326 0 Loop time of 1.28109 on 1 procs for 510 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 = -12.5101484085 -12.5103257432 -12.5103257432 Force two-norm initial, final = 0.064061 6.52773e-07 Force max component initial, final = 0.0552086 5.24838e-07 Final line search alpha, max atom move = 1 5.24838e-07 Iterations, force evaluations = 510 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 92.53 Neigh | 0.0056548 | 0.0056548 | 0.0056548 | 0.0 | 0.44 Comm | 0.012178 | 0.012178 | 0.012178 | 0.0 | 0.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.04 Other | | 0.07727 | | | 6.03 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 911808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911808 -12.506993 -12.506993 5.7957377 -3.6908865 5.6689092 15.40919 -12.506993 0 911900 -12.507117 -12.507117 -0.050985953 -0.038429728 -0.069326992 -0.04520114 -12.507117 0 912000 -12.507117 -12.507117 0.0032905597 0.010709317 0.0047734557 -0.0056110938 -12.507117 0 912100 -12.507117 -12.507117 0.0024084924 -0.0039628403 0.0027039712 0.0084843465 -12.507117 0 912200 -12.507117 -12.507117 -0.00043477245 -0.00036057263 -0.00036818703 -0.0005755577 -12.507117 0 912300 -12.507117 -12.507117 -6.4161028e-07 -7.0754404e-07 -1.3768963e-06 1.5960945e-07 -12.507117 0 912308 -12.507117 -12.507117 2.8742545e-06 3.5329023e-06 3.5582247e-06 1.5316364e-06 -12.507117 0 Loop time of 1.20147 on 1 procs for 500 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 = -12.5069934938 -12.5071173779 -12.5071173779 Force two-norm initial, final = 0.0558938 1.7219e-08 Force max component initial, final = 0.0504447 1.16504e-08 Final line search alpha, max atom move = 1 1.16504e-08 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 95.54 Neigh | 0.0030887 | 0.0030887 | 0.0030887 | 0.0 | 0.26 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 0.98 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.04 Other | | 0.03809 | | | 3.17 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 912308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912308 -12.504844 -12.504844 3.1233722 -2.8405377 3.3057117 8.9049425 -12.504844 0 912400 -12.504894 -12.504894 -0.050781882 -0.081089494 -0.031737086 -0.039519065 -12.504894 0 912500 -12.504894 -12.504894 -0.02156101 -0.014425725 -0.032653802 -0.017603503 -12.504894 0 912600 -12.504894 -12.504894 0.00020645844 0.0010006264 0.0013140185 -0.0016952695 -12.504894 0 912700 -12.504894 -12.504894 0.00060791181 0.00072021627 0.00044289376 0.00066062541 -12.504894 0 912780 -12.504894 -12.504894 4.6797586e-05 -0.00044623675 0.00049141572 9.5213791e-05 -12.504894 0 Loop time of 1.27171 on 1 procs for 472 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 = -12.5048442908 -12.5048939799 -12.5048939799 Force two-norm initial, final = 0.0330253 2.20553e-06 Force max component initial, final = 0.0291574 1.60918e-06 Final line search alpha, max atom move = 1 1.60918e-06 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 96.08 Neigh | 0.0037036 | 0.0037036 | 0.0037036 | 0.0 | 0.29 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 0.85 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.03475 | | | 2.73 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912780 -12.503782 -12.503782 1.3210559 -1.5674556 1.3399089 4.1907144 -12.503782 0 912800 -12.503791 -12.503791 -0.086452513 -0.26050192 -0.11588583 0.11703022 -12.503791 0 912900 -12.503793 -12.503793 -0.033465183 0.078511888 -0.077569495 -0.10133794 -12.503793 0 913000 -12.503793 -12.503793 0.016494945 0.010976451 -0.011026048 0.049534433 -12.503793 0 913100 -12.503793 -12.503793 -0.0052919398 -0.0058181619 -0.0048980184 -0.0051596392 -12.503793 0 913200 -12.503793 -12.503793 -0.0019963832 -0.0032399678 -0.003117465 0.00036828328 -12.503793 0 913300 -12.503793 -12.503793 1.0121607e-06 -2.7010476e-06 9.7420779e-07 4.7633219e-06 -12.503793 0 913322 -12.503793 -12.503793 1.5899124e-06 4.7327528e-06 1.2177894e-06 -1.180805e-06 -12.503793 0 Loop time of 1.12971 on 1 procs for 542 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 = -12.5037818265 -12.503792816 -12.503792816 Force two-norm initial, final = 0.015552 2.98996e-08 Force max component initial, final = 0.0137231 1.54991e-08 Final line search alpha, max atom move = 1 1.54991e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 95.41 Neigh | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.12 Comm | 0.011868 | 0.011868 | 0.011868 | 0.0 | 1.05 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.03803 | | | 3.37 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913322 -12.503808 -12.503808 -0.14635581 0.1852914 -0.14271969 -0.48163915 -12.503808 0 913400 -12.503809 -12.503809 0.0026641545 0.012691807 0.029790338 -0.034489682 -12.503809 0 913500 -12.503809 -12.503809 0.010816654 0.0076561166 0.011765563 0.013028283 -12.503809 0 913600 -12.503809 -12.503809 -0.00011542222 -0.00017991311 -0.00070231712 0.00053596358 -12.503809 0 913688 -12.503809 -12.503809 3.8766705e-07 -7.8593828e-06 1.8690528e-05 -9.6681443e-06 -12.503809 0 Loop time of 0.799661 on 1 procs for 366 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5038083777 -12.5038085638 -12.5038085638 Force two-norm initial, final = 0.00179525 5.0451e-07 Force max component initial, final = 0.00157727 1.35034e-07 Final line search alpha, max atom move = 0.5 6.75171e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74887 | 0.74887 | 0.74887 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080974 | 0.0080974 | 0.0080974 | 0.0 | 1.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.04 Other | | 0.0423 | | | 5.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 913688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913688 -12.504926 -12.504926 -1.567089 1.9023831 -1.5839163 -5.0197337 -12.504926 0 913700 -12.50494 -12.50494 0.12888484 -0.56233661 0.035748853 0.91324228 -12.50494 0 913800 -12.504943 -12.504943 -0.00032964784 0.0013621566 -0.0024896571 0.00013855698 -12.504943 0 913900 -12.504943 -12.504943 -7.2031045e-05 0.00032163847 -9.2634628e-05 -0.00044509698 -12.504943 0 914000 -12.504943 -12.504943 -1.4996459e-05 -5.7976598e-05 0.00014179485 -0.00012880763 -12.504943 0 914100 -12.504943 -12.504943 1.4151881e-05 4.3647148e-06 1.9693031e-05 1.8397898e-05 -12.504943 0 914162 -12.504943 -12.504943 -8.7729341e-06 3.4167213e-06 -1.5889789e-05 -1.3845735e-05 -12.504943 0 Loop time of 1.00468 on 1 procs for 474 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 = -12.5049259327 -12.5049429565 -12.5049429565 Force two-norm initial, final = 0.0186587 7.27235e-08 Force max component initial, final = 0.0164385 5.20329e-08 Final line search alpha, max atom move = 1 5.20329e-08 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95459 | 0.95459 | 0.95459 | 0.0 | 95.01 Neigh | 0.0028203 | 0.0028203 | 0.0028203 | 0.0 | 0.28 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 1.08 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.05 Other | | 0.03591 | | | 3.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914162 -12.507134 -12.507134 -3.9049648 2.7075487 -4.1554224 -10.267021 -12.507134 0 914200 -12.507195 -12.507195 -0.11951729 -0.68441255 -0.25576323 0.5816239 -12.507195 0 914300 -12.5072 -12.5072 0.0069745443 0.0072407484 0.0074752006 0.0062076839 -12.5072 0 914400 -12.5072 -12.5072 0.013914072 0.011601064 0.016672774 0.013468379 -12.5072 0 914500 -12.5072 -12.5072 0.00022819327 5.9174188e-05 0.00023770459 0.00038770104 -12.5072 0 914523 -12.5072 -12.5072 -1.1488036e-05 -1.0302921e-05 -1.2880591e-05 -1.1280598e-05 -12.5072 0 Loop time of 0.912905 on 1 procs for 361 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5071344595 -12.5072000536 -12.5072000536 Force two-norm initial, final = 0.0379207 3.02852e-07 Force max component initial, final = 0.0336203 5.90376e-08 Final line search alpha, max atom move = 0.5 2.95188e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87262 | 0.87262 | 0.87262 | 0.0 | 95.59 Neigh | 0.0047486 | 0.0047486 | 0.0047486 | 0.0 | 0.52 Comm | 0.0088522 | 0.0088522 | 0.0088522 | 0.0 | 0.97 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.04 Other | | 0.02627 | | | 2.88 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914523 -12.51041 -12.51041 -4.3656107 5.0147665 -5.7064183 -12.40518 -12.51041 0 914600 -12.510521 -12.510521 0.7072666 0.95734697 0.5818019 0.58265092 -12.510521 0 914700 -12.510523 -12.510523 0.015306333 0.022842683 -0.0077664814 0.030842797 -12.510523 0 914800 -12.510523 -12.510523 0.008072765 0.019083325 -0.012575302 0.017710272 -12.510523 0 914900 -12.510523 -12.510523 0.0056173715 0.0011611178 0.013929297 0.0017616991 -12.510523 0 915000 -12.510523 -12.510523 -0.0083283808 -0.0099369078 0.0021438853 -0.01719212 -12.510523 0 915100 -12.510523 -12.510523 0.0028083571 0.0041580002 0.0046062329 -0.00033916186 -12.510523 0 915200 -12.510523 -12.510523 -0.0016537581 -0.00097216438 -0.001189645 -0.0027994648 -12.510523 0 915300 -12.510523 -12.510523 -0.00031134585 -0.0005304069 -0.00026267855 -0.00014095209 -12.510523 0 915355 -12.510523 -12.510523 1.9052758e-05 0.00020793349 6.809544e-05 -0.00021887066 -12.510523 0 Loop time of 1.75156 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 = -12.5104100384 -12.5105233232 -12.5105233232 Force two-norm initial, final = 0.0484688 1.37602e-06 Force max component initial, final = 0.0406164 7.16644e-07 Final line search alpha, max atom move = 1 7.16644e-07 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6604 | 1.6604 | 1.6604 | 0.0 | 94.80 Neigh | 0.0042379 | 0.0042379 | 0.0042379 | 0.0 | 0.24 Comm | 0.021123 | 0.021123 | 0.021123 | 0.0 | 1.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.06476 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 915355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915355 -12.514413 -12.514413 -6.0620124 5.1065438 -7.2992735 -15.993307 -12.514413 0 915400 -12.514586 -12.514586 -0.20049031 -0.093194763 -0.32250248 -0.18577367 -12.514586 0 915500 -12.514591 -12.514591 -0.048253331 -0.072175634 -0.078757345 0.0061729846 -12.514591 0 915600 -12.514591 -12.514591 -0.035861699 -0.027111677 -0.03310426 -0.047369162 -12.514591 0 915700 -12.514591 -12.514591 -0.04668298 -0.02246369 -0.04291814 -0.07466711 -12.514591 0 915800 -12.514591 -12.514591 -0.036130249 -0.022983415 -0.036720163 -0.04868717 -12.514591 0 915900 -12.514591 -12.514591 0.0087277938 0.023292112 0.0039434039 -0.0010521341 -12.514591 0 916000 -12.514591 -12.514591 0.0028901377 -0.0020257336 0.0014784359 0.009217711 -12.514591 0 916100 -12.514591 -12.514591 0.00078914336 -0.0014206459 0.0030575774 0.00073049862 -12.514591 0 916187 -12.514591 -12.514591 -0.00020823327 -2.5398091e-06 -0.00040438083 -0.00021777916 -12.514591 0 Loop time of 1.90758 on 1 procs for 832 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 = -12.5144125543 -12.5145909973 -12.5145909973 Force two-norm initial, final = 0.0609371 1.54147e-06 Force max component initial, final = 0.0523563 1.32361e-06 Final line search alpha, max atom move = 1 1.32361e-06 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8136 | 1.8136 | 1.8136 | 0.0 | 95.08 Neigh | 0.0082307 | 0.0082307 | 0.0082307 | 0.0 | 0.43 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 1.10 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.06371 | | | 3.34 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 916187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916187 -12.518793 -12.518793 -7.1518696 5.3667707 -8.8583527 -17.964027 -12.518793 0 916200 -12.518968 -12.518968 -3.3459537 -7.6728012 1.2596538 -3.6247138 -12.518968 0 916300 -12.51901 -12.51901 -0.61111911 -0.70591687 -0.42023997 -0.7072005 -12.51901 0 916400 -12.519011 -12.519011 0.01377857 0.0059198927 0.014789913 0.020625905 -12.519011 0 916500 -12.519011 -12.519011 -0.029495029 -0.054139744 0.018092055 -0.052437397 -12.519011 0 916600 -12.519011 -12.519011 0.0024255919 0.0010453595 0.0056448136 0.00058660254 -12.519011 0 916700 -12.519011 -12.519011 -0.00029315663 -9.3653315e-05 -0.0002408969 -0.00054491968 -12.519011 0 916792 -12.519011 -12.519011 3.407839e-05 6.4239577e-05 -4.9859269e-06 4.2981519e-05 -12.519011 0 Loop time of 1.54369 on 1 procs for 605 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 = -12.5187933428 -12.5190108187 -12.5190108187 Force two-norm initial, final = 0.0689179 2.55816e-07 Force max component initial, final = 0.0587954 2.10173e-07 Final line search alpha, max atom move = 1 2.10173e-07 Iterations, force evaluations = 605 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 94.55 Neigh | 0.0092237 | 0.0092237 | 0.0092237 | 0.0 | 0.60 Comm | 0.027242 | 0.027242 | 0.027242 | 0.0 | 1.76 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.04 Other | | 0.04691 | | | 3.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 23 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 : 916792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916792 -12.52286 -12.52286 -5.8871373 8.0685692 -10.184523 -15.545458 -12.52286 0 916800 -12.522978 -12.522978 -1.160695 0.88330441 -1.025824 -3.3395653 -12.522978 0 916900 -12.523028 -12.523028 0.41100741 0.56321811 -0.46320374 1.1330079 -12.523028 0 917000 -12.523034 -12.523034 -0.068427842 -0.72918285 0.040396312 0.48350301 -12.523034 0 917100 -12.523036 -12.523036 0.064017126 0.016435615 0.20786637 -0.032250603 -12.523036 0 917200 -12.523036 -12.523036 -0.017335231 -0.024635949 -0.010448075 -0.016921668 -12.523036 0 917300 -12.523036 -12.523036 0.0048360626 0.0080589244 0.0015334532 0.0049158104 -12.523036 0 917400 -12.523036 -12.523036 -0.00041217345 -0.00058030562 -0.0003666339 -0.00028958083 -12.523036 0 917499 -12.523036 -12.523036 2.3542618e-05 2.3508498e-05 2.3829084e-05 2.3290272e-05 -12.523036 0 Loop time of 1.71108 on 1 procs for 707 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5228604241 -12.5230359996 -12.5230359996 Force two-norm initial, final = 0.0671786 1.80614e-07 Force max component initial, final = 0.0508672 7.797e-08 Final line search alpha, max atom move = 0.5 3.8985e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 94.75 Neigh | 0.014505 | 0.014505 | 0.014505 | 0.0 | 0.85 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 1.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.04 Other | | 0.05629 | | | 3.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 917499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917499 -12.525589 -12.525589 -4.2189054 8.7246088 -10.990456 -10.390869 -12.525589 0 917500 -12.525599 -12.525599 3.0660626 5.9670218 0.62809939 2.6030664 -12.525599 0 917600 -12.525671 -12.525671 0.24816651 0.25501501 0.2657608 0.22372373 -12.525671 0 917700 -12.525672 -12.525672 -0.039648502 -0.0041865894 -0.045749421 -0.069009495 -12.525672 0 917800 -12.525672 -12.525672 0.080777917 0.11860471 0.084955873 0.038773166 -12.525672 0 917900 -12.525672 -12.525672 0.0056241012 0.00012849959 0.1158025 -0.099058698 -12.525672 0 918000 -12.525672 -12.525672 0.0013816105 -0.00065140809 0.0025894369 0.0022068026 -12.525672 0 918100 -12.525672 -12.525672 -0.0082649911 -0.010751916 -0.0068168951 -0.0072261623 -12.525672 0 918200 -12.525672 -12.525672 -0.0042027731 -0.0037129127 -0.00441272 -0.0044826866 -12.525672 0 918268 -12.525672 -12.525672 -5.3614937e-05 8.5669954e-06 0.00012241004 -0.00029182184 -12.525672 0 Loop time of 1.98465 on 1 procs for 769 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 = -12.5255893518 -12.5256724116 -12.5256724116 Force two-norm initial, final = 0.0575888 1.04176e-06 Force max component initial, final = 0.0359555 9.54729e-07 Final line search alpha, max atom move = 1 9.54729e-07 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8498 | 1.8498 | 1.8498 | 0.0 | 93.21 Neigh | 0.0050819 | 0.0050819 | 0.0050819 | 0.0 | 0.26 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0086532 | 0.0086532 | 0.0086532 | 0.0 | 0.44 Other | | 0.102 | | | 5.14 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 918268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918268 -12.525776 -12.525776 -0.1543821 10.955959 -11.005524 -0.41358125 -12.525776 0 918300 -12.525786 -12.525786 -0.0036393908 -0.0042766636 -0.0039527469 -0.002688762 -12.525786 0 918400 -12.525786 -12.525786 0.00032618806 0.00026924536 -6.4477547e-05 0.00077379637 -12.525786 0 918500 -12.525786 -12.525786 0.00061211929 0.00027173414 0.00091531196 0.00064931177 -12.525786 0 918600 -12.525786 -12.525786 0.00018071051 0.00014995324 0.00018897655 0.00020320175 -12.525786 0 918623 -12.525786 -12.525786 -1.9586191e-06 -1.3430574e-06 -3.6220689e-06 -9.1073113e-07 -12.525786 0 Loop time of 0.804183 on 1 procs for 355 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5257763915 -12.5257861691 -12.5257861691 Force two-norm initial, final = 0.0508159 3.31867e-07 Force max component initial, final = 0.0359999 7.09427e-08 Final line search alpha, max atom move = 0.5 3.54714e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76795 | 0.76795 | 0.76795 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082858 | 0.0082858 | 0.0082858 | 0.0 | 1.03 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.04 Other | | 0.02751 | | | 3.42 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 918623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918623 -12.522368 -12.522368 5.4517777 11.87412 -9.3476424 13.828856 -12.522368 0 918700 -12.522498 -12.522498 -0.067034494 -0.075115008 -0.060382004 -0.065606471 -12.522498 0 918800 -12.522499 -12.522499 0.0090416167 0.031806266 -0.02102841 0.016346994 -12.522499 0 918900 -12.522499 -12.522499 -0.035979499 -0.054918809 0.031845656 -0.084865345 -12.522499 0 919000 -12.522499 -12.522499 0.0009124542 0.00084903685 0.0010415959 0.00084672991 -12.522499 0 919100 -12.522499 -12.522499 0.00022352142 0.0001268399 -1.3693984e-05 0.00055741833 -12.522499 0 919126 -12.522499 -12.522499 -1.2241117e-05 -1.8330151e-05 -1.6343907e-05 -2.0492949e-06 -12.522499 0 Loop time of 1.23861 on 1 procs for 503 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 = -12.522367536 -12.522499217 -12.522499217 Force two-norm initial, final = 0.0677148 1.10052e-07 Force max component initial, final = 0.045235 5.99564e-08 Final line search alpha, max atom move = 1 5.99564e-08 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 93.58 Neigh | 0.013714 | 0.013714 | 0.013714 | 0.0 | 1.11 Comm | 0.012468 | 0.012468 | 0.012468 | 0.0 | 1.01 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.04 Other | | 0.05266 | | | 4.25 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 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 : 919126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919126 -12.51525 -12.51525 11.190142 11.386676 -7.5264434 29.710194 -12.51525 0 919200 -12.515784 -12.515784 -0.36951416 -2.1203096 0.0026028825 1.0091642 -12.515784 0 919300 -12.515792 -12.515792 -0.02939178 -0.019597563 -0.14533204 0.076754266 -12.515792 0 919400 -12.515792 -12.515792 0.0056802467 -0.014206144 -0.011230215 0.042477099 -12.515792 0 919500 -12.515792 -12.515792 -0.02421078 -0.01457822 -0.01711004 -0.040944079 -12.515792 0 919600 -12.515792 -12.515792 -0.004880337 -0.0027549259 -0.0025006864 -0.0093853986 -12.515792 0 919700 -12.515792 -12.515792 -0.0029848312 -1.7715613e-05 0.0017466818 -0.01068346 -12.515792 0 919800 -12.515792 -12.515792 0.0014867108 0.0074286213 0.0058486244 -0.0088171133 -12.515792 0 919889 -12.515792 -12.515792 2.1317821e-05 3.3055323e-06 4.4650639e-05 1.5997291e-05 -12.515792 0 Loop time of 1.70833 on 1 procs for 763 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.51524974 -12.5157917306 -12.5157917306 Force two-norm initial, final = 0.108987 3.29731e-07 Force max component initial, final = 0.0971998 1.46156e-07 Final line search alpha, max atom move = 0.5 7.3078e-08 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5848 | 1.5848 | 1.5848 | 0.0 | 92.77 Neigh | 0.012945 | 0.012945 | 0.012945 | 0.0 | 0.76 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 1.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.04 Other | | 0.09092 | | | 5.32 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 919889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919889 -12.505418 -12.505418 16.270055 10.50271 -5.9644328 44.271887 -12.505418 0 919900 -12.506296 -12.506296 2.2428683 8.5156498 -9.8887938 8.1017489 -12.506296 0 920000 -12.506502 -12.506502 -1.489216 -2.2576239 -0.94179187 -1.2682323 -12.506502 0 920100 -12.506517 -12.506517 0.13405948 0.14968305 0.12898078 0.1235146 -12.506517 0 920200 -12.506518 -12.506518 0.11428479 0.2376459 0.21037885 -0.10517038 -12.506518 0 920300 -12.506519 -12.506519 0.040465474 0.042837311 0.091244702 -0.012685592 -12.506519 0 920400 -12.506519 -12.506519 -0.01574426 -0.0032564767 -0.01649413 -0.027482174 -12.506519 0 920500 -12.506519 -12.506519 0.0006187855 -0.0016497751 -0.0015113226 0.0050174542 -12.506519 0 920595 -12.506519 -12.506519 -1.5348512e-07 -1.8332996e-06 1.9032355e-06 -5.3039126e-07 -12.506519 0 Loop time of 1.60891 on 1 procs for 706 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.505418287 -12.5065187031 -12.5065187031 Force two-norm initial, final = 0.153215 2.43481e-07 Force max component initial, final = 0.144889 5.97073e-08 Final line search alpha, max atom move = 0.5 2.98536e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.52 | 1.52 | 1.52 | 0.0 | 94.47 Neigh | 0.018316 | 0.018316 | 0.018316 | 0.0 | 1.14 Comm | 0.017448 | 0.017448 | 0.017448 | 0.0 | 1.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.04 Other | | 0.05239 | | | 3.26 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 920595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920595 -12.49446 -12.49446 18.303668 6.7605318 -3.9079352 52.058408 -12.49446 0 920600 -12.495279 -12.495279 -60.071829 -69.461206 -77.433433 -33.320849 -12.495279 0 920700 -12.495918 -12.495918 -0.9444792 -4.1429065 -1.0594417 2.3689106 -12.495918 0 920800 -12.495932 -12.495932 -0.011036003 -0.051503364 -0.043420734 0.06181609 -12.495932 0 920900 -12.495932 -12.495932 0.024361967 0.063873935 -0.011067307 0.020279272 -12.495932 0 921000 -12.495932 -12.495932 -0.012062722 -0.012167115 -0.0059291036 -0.018091946 -12.495932 0 921100 -12.495932 -12.495932 -0.00054331657 -0.006765017 -0.0062638414 0.011398909 -12.495932 0 921200 -12.495932 -12.495932 0.00025032857 0.00064725457 3.9801671e-05 6.3929475e-05 -12.495932 0 921224 -12.495932 -12.495932 -0.0001629997 -0.00049209042 0.00091858413 -0.00091549281 -12.495932 0 Loop time of 1.36965 on 1 procs for 629 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 = -12.4944596409 -12.4959324095 -12.4959324095 Force two-norm initial, final = 0.176019 4.9238e-06 Force max component initial, final = 0.170456 3.00956e-06 Final line search alpha, max atom move = 1 3.00956e-06 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 93.09 Neigh | 0.018349 | 0.018349 | 0.018349 | 0.0 | 1.34 Comm | 0.02822 | 0.02822 | 0.02822 | 0.0 | 2.06 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.04 Other | | 0.04738 | | | 3.46 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 921224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921224 -12.483505 -12.483505 20.438689 4.8674904 -0.89571642 57.344293 -12.483505 0 921300 -12.485141 -12.485141 0.34159896 1.132658 0.19495579 -0.30281687 -12.485141 0 921400 -12.485175 -12.485175 -0.0039086824 0.012800368 -0.012166377 -0.012360038 -12.485175 0 921500 -12.485175 -12.485175 0.0059762737 -0.012573412 0.03816625 -0.0076640165 -12.485175 0 921600 -12.485175 -12.485175 0.014071484 -0.079386011 0.027731609 0.093868855 -12.485175 0 921700 -12.485175 -12.485175 -0.0056032938 -0.0014881738 -0.010242381 -0.0050793268 -12.485175 0 921800 -12.485175 -12.485175 -0.00129703 -0.0027029072 0.00064872665 -0.0018369093 -12.485175 0 921900 -12.485175 -12.485175 -0.00024134555 5.015297e-05 -0.0012596134 0.00048542382 -12.485175 0 922000 -12.485175 -12.485175 7.2909246e-05 -6.3044387e-06 -0.00010443976 0.00032947194 -12.485175 0 922100 -12.485175 -12.485175 1.0777202e-07 -1.7995649e-07 2.9634306e-07 2.0692948e-07 -12.485175 0 922200 -12.485175 -12.485175 -6.130587e-09 4.9724263e-08 -9.4576268e-08 2.6460245e-08 -12.485175 0 922300 -12.485175 -12.485175 3.1421233e-11 -3.6625109e-10 1.9788904e-10 2.6262575e-10 -12.485175 0 922310 -12.485175 -12.485175 6.0508857e-10 4.7045192e-10 5.223684e-10 8.2244539e-10 -12.485175 0 Loop time of 2.14219 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4835052691 -12.4851754709 -12.4851754709 Force two-norm initial, final = 0.192305 3.78214e-12 Force max component initial, final = 0.187872 2.69432e-12 Final line search alpha, max atom move = 1 2.69432e-12 Iterations, force evaluations = 1086 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0149 | 2.0149 | 2.0149 | 0.0 | 94.06 Neigh | 0.018356 | 0.018356 | 0.018356 | 0.0 | 0.86 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 1.23 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.05 Other | | 0.08135 | | | 3.80 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 922310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922310 -12.473458 -12.473458 16.926614 -0.32726405 -2.025482 53.132588 -12.473458 0 922400 -12.474937 -12.474937 0.12541711 -2.6007851 1.8424307 1.1346057 -12.474937 0 922500 -12.474944 -12.474944 -0.028051323 -0.04551956 0.047039206 -0.085673615 -12.474944 0 922600 -12.474945 -12.474945 0.0022689285 0.053225402 0.06015146 -0.10657008 -12.474945 0 922700 -12.474945 -12.474945 0.0051763342 0.039333565 -0.00043767926 -0.023366884 -12.474945 0 922800 -12.474945 -12.474945 -0.0025949713 0.00065498434 -0.012065787 0.0036258888 -12.474945 0 922900 -12.474945 -12.474945 0.00024073701 0.0006610257 -0.00028634344 0.00034752876 -12.474945 0 923000 -12.474945 -12.474945 -0.000470383 0.00024776846 -0.0012376427 -0.00042127473 -12.474945 0 923001 -12.474945 -12.474945 0.00032351318 0.00043516455 -0.00013547126 0.00067084626 -12.474945 0 Loop time of 1.47861 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4734583998 -12.4749446814 -12.4749446814 Force two-norm initial, final = 0.177929 2.67403e-06 Force max component initial, final = 0.17419 2.19915e-06 Final line search alpha, max atom move = 1 2.19915e-06 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 93.44 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 1.49 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 1.26 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.05 Other | | 0.05553 | | | 3.76 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 923001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923001 -12.464491 -12.464491 15.674002 -0.41387328 -1.5055104 48.941391 -12.464491 0 923100 -12.465754 -12.465754 -0.28350345 -0.78884145 1.4210983 -1.4827671 -12.465754 0 923200 -12.465758 -12.465758 -0.063031895 -0.071860867 -0.026478091 -0.090756728 -12.465758 0 923300 -12.465758 -12.465758 -0.060869149 -0.070994444 -0.031422435 -0.08019057 -12.465758 0 923400 -12.465758 -12.465758 0.019477374 0.081973068 -0.036073199 0.012532252 -12.465758 0 923500 -12.465758 -12.465758 0.019552508 -0.0046244283 0.016429258 0.046852693 -12.465758 0 923600 -12.465758 -12.465758 0.0026910056 0.0015382178 0.0096897683 -0.0031549692 -12.465758 0 923700 -12.465758 -12.465758 0.0013581422 0.0019099354 -0.0011765472 0.0033410383 -12.465758 0 923800 -12.465758 -12.465758 5.0084202e-06 5.5111562e-05 6.3779115e-05 -0.00010386542 -12.465758 0 923900 -12.465758 -12.465758 3.3536904e-09 -6.1672631e-09 5.277642e-09 1.0950692e-08 -12.465758 0 923985 -12.465758 -12.465758 -3.4561153e-10 -8.5928471e-10 1.0882719e-09 -1.2658218e-09 -12.465758 0 Loop time of 2.01254 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4644911278 -12.4657581933 -12.4657581933 Force two-norm initial, final = 0.163949 6.42372e-12 Force max component initial, final = 0.160549 4.1523e-12 Final line search alpha, max atom move = 1 4.1523e-12 Iterations, force evaluations = 984 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 94.52 Neigh | 0.0095227 | 0.0095227 | 0.0095227 | 0.0 | 0.47 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 1.19 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.05 Other | | 0.07565 | | | 3.76 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 923985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923985 -12.456666 -12.456666 14.107428 -1.7332212 -0.71955697 44.775063 -12.456666 0 924000 -12.45756 -12.45756 -1.3700693 0.87517123 -3.2921875 -1.6931917 -12.45756 0 924100 -12.457698 -12.457698 -0.27631251 0.29638731 -0.077671091 -1.0476538 -12.457698 0 924200 -12.4577 -12.4577 -0.019231415 -0.19085075 -0.017027335 0.15018384 -12.4577 0 924300 -12.457702 -12.457702 0.090390375 0.065913845 0.045672407 0.15958487 -12.457702 0 924400 -12.457704 -12.457704 0.11782938 0.35293183 0.36222863 -0.36167231 -12.457704 0 924500 -12.457704 -12.457704 0.00033154972 -0.054917016 0.024071146 0.03184052 -12.457704 0 924600 -12.457704 -12.457704 -0.00086096635 0.0027643397 -0.0053763684 2.9129579e-05 -12.457704 0 924662 -12.457704 -12.457704 0.0010411013 0.0020338037 0.0012761407 -0.00018664065 -12.457704 0 Loop time of 1.45506 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4566655524 -12.4577042028 -12.4577042028 Force two-norm initial, final = 0.149969 8.07601e-06 Force max component initial, final = 0.146969 6.67993e-06 Final line search alpha, max atom move = 1 6.67993e-06 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 93.94 Neigh | 0.014589 | 0.014589 | 0.014589 | 0.0 | 1.00 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 1.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.055 | | | 3.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 924662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924662 -12.458012 -12.458012 -0.50681543 -0.11651094 0.19342905 -1.5973644 -12.458012 0 924700 -12.458013 -12.458013 -0.0019764542 -0.013944802 0.064412537 -0.056397098 -12.458013 0 924800 -12.458013 -12.458013 0.0037973373 0.0024237993 0.0047061806 0.0042620321 -12.458013 0 924900 -12.458013 -12.458013 0.0023205412 -0.0053998734 0.00034708063 0.012014417 -12.458013 0 924994 -12.458013 -12.458013 0.00015626113 -0.00031318631 0.00021914152 0.0005628282 -12.458013 0 Loop time of 0.657437 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4580116561 -12.4580131516 -12.4580131516 Force two-norm initial, final = 0.00539391 3.72339e-06 Force max component initial, final = 0.00524599 1.84842e-06 Final line search alpha, max atom move = 1 1.84842e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62374 | 0.62374 | 0.62374 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076787 | 0.0076787 | 0.0076787 | 0.0 | 1.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.05 Other | | 0.02562 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 924994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924994 -12.450263 -12.450263 12.780448 -1.6442746 -0.12535894 40.110976 -12.450263 0 925000 -12.450811 -12.450811 -7.7130856 -12.163725 -12.39216 1.4166285 -12.450811 0 925100 -12.451069 -12.451069 -0.40681379 -0.20473923 -1.0021506 -0.013551565 -12.451069 0 925200 -12.45108 -12.45108 0.012032608 0.027335373 -0.10303085 0.1117933 -12.45108 0 925300 -12.451082 -12.451082 0.16200776 0.24874379 0.12299212 0.11428736 -12.451082 0 925400 -12.451082 -12.451082 -0.009900668 -0.0051472586 -0.010080849 -0.014473897 -12.451082 0 925500 -12.451082 -12.451082 0.004984774 0.010640589 0.0082257226 -0.0039119898 -12.451082 0 925581 -12.451082 -12.451082 -0.00039070933 -0.00054749101 -0.0005523998 -7.223717e-05 -12.451082 0 Loop time of 1.23065 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4502628294 -12.4510817461 -12.4510817461 Force two-norm initial, final = 0.134263 2.64153e-06 Force max component initial, final = 0.131728 1.81494e-06 Final line search alpha, max atom move = 1 1.81494e-06 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 92.97 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 1.82 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 1.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.04 Other | | 0.04733 | | | 3.85 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 925581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925581 -12.444648 -12.444648 10.760404 -1.889342 -0.012387862 34.182941 -12.444648 0 925600 -12.445179 -12.445179 -0.66473548 -1.1621007 -1.1730513 0.3409456 -12.445179 0 925700 -12.445245 -12.445245 -0.19845931 -0.035280075 -0.43042778 -0.12967006 -12.445245 0 925800 -12.445247 -12.445247 -0.08202191 -0.13747936 -0.039735505 -0.068850862 -12.445247 0 925900 -12.445247 -12.445247 -0.083335208 -0.14460516 -0.0040621917 -0.10133828 -12.445247 0 926000 -12.445248 -12.445248 0.0046002166 0.0033090741 0.0052583948 0.0052331809 -12.445248 0 926100 -12.445248 -12.445248 0.0024835068 0.0039909856 0.0019193881 0.0015401469 -12.445248 0 926200 -12.445248 -12.445248 -3.4642492e-05 -5.1868338e-05 0.00016474606 -0.0002168052 -12.445248 0 926288 -12.445248 -12.445248 1.362864e-08 -1.0438454e-07 8.497213e-08 6.0298327e-08 -12.445248 0 Loop time of 1.47257 on 1 procs for 707 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4446483884 -12.445248087 -12.445248087 Force two-norm initial, final = 0.114501 7.53028e-09 Force max component initial, final = 0.112316 1.65848e-09 Final line search alpha, max atom move = 0.5 8.29242e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 94.02 Neigh | 0.013196 | 0.013196 | 0.013196 | 0.0 | 0.90 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 1.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.0559 | | | 3.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 926288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926288 -12.440046 -12.440046 8.8171871 -1.8771639 0.039257277 28.289468 -12.440046 0 926300 -12.440378 -12.440378 -0.96955649 -1.0041168 -0.98386769 -0.92068498 -12.440378 0 926400 -12.440456 -12.440456 -0.18497207 -0.1702133 -0.1500979 -0.23460503 -12.440456 0 926500 -12.440461 -12.440461 0.0066905725 -0.031699364 0.053867853 -0.0020967719 -12.440461 0 926600 -12.440462 -12.440462 0.016917555 -0.057699944 0.079246758 0.02920585 -12.440462 0 926700 -12.440462 -12.440462 0.0077001636 0.018390406 0.0045479699 0.00016211475 -12.440462 0 926800 -12.440462 -12.440462 8.7651607e-05 -4.3469148e-05 0.00018800963 0.00011841434 -12.440462 0 926900 -12.440462 -12.440462 7.8671498e-06 9.1739926e-06 8.3929508e-06 6.034506e-06 -12.440462 0 926962 -12.440462 -12.440462 -2.3909403e-07 4.0010389e-07 -6.4831129e-07 -4.6907468e-07 -12.440462 0 Loop time of 1.66677 on 1 procs for 674 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4400463274 -12.4404617389 -12.4404617389 Force two-norm initial, final = 0.0948278 3.52744e-09 Force max component initial, final = 0.0929927 2.13183e-09 Final line search alpha, max atom move = 0.5 1.06592e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 91.00 Neigh | 0.0071621 | 0.0071621 | 0.0071621 | 0.0 | 0.43 Comm | 0.028888 | 0.028888 | 0.028888 | 0.0 | 1.73 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1131 | | | 6.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 926962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926962 -12.436395 -12.436395 6.9761282 -1.6869917 0.053908881 22.561467 -12.436395 0 927000 -12.436643 -12.436643 -0.023749194 1.3823503 0.36978892 -1.8233868 -12.436643 0 927100 -12.436656 -12.436656 -0.37442971 -0.41515785 -0.10038454 -0.60774675 -12.436656 0 927200 -12.43666 -12.43666 0.045364749 -0.14260658 0.076521794 0.20217903 -12.43666 0 927300 -12.436662 -12.436662 0.058751736 -0.045828961 0.14114425 0.080939916 -12.436662 0 927400 -12.436663 -12.436663 0.0095352152 0.011349631 0.025769177 -0.0085131618 -12.436663 0 927500 -12.436663 -12.436663 -0.00010166326 0.0020847674 -0.0065060072 0.0041162501 -12.436663 0 927600 -12.436663 -12.436663 -3.8844398e-05 6.5821785e-05 -7.8477187e-05 -0.00010387779 -12.436663 0 927700 -12.436663 -12.436663 1.6117187e-05 3.5773447e-05 3.9075654e-05 -2.6497541e-05 -12.436663 0 927763 -12.436663 -12.436663 -1.7082425e-07 -1.4874276e-07 -2.3555715e-07 -1.2817282e-07 -12.436663 0 Loop time of 2.11075 on 1 procs for 801 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4363951705 -12.436662947 -12.436662947 Force two-norm initial, final = 0.0756756 1.48859e-09 Force max component initial, final = 0.0741914 7.74821e-10 Final line search alpha, max atom move = 0.5 3.87411e-10 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9684 | 1.9684 | 1.9684 | 0.0 | 93.26 Neigh | 0.0049052 | 0.0049052 | 0.0049052 | 0.0 | 0.23 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 1.50 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.04 Other | | 0.1048 | | | 4.96 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 927763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927763 -12.43364 -12.43364 5.2401135 -1.3777576 0.047893399 17.050205 -12.43364 0 927800 -12.433786 -12.433786 -0.094301813 -0.15530418 -0.19177235 0.064171093 -12.433786 0 927900 -12.433795 -12.433795 0.036777735 0.13933461 -0.063052563 0.034051153 -12.433795 0 928000 -12.433795 -12.433795 0.0065781894 -0.03585777 0.063020957 -0.0074286181 -12.433795 0 928100 -12.433795 -12.433795 0.0096828362 0.0090005253 0.015424276 0.0046237071 -12.433795 0 928200 -12.433795 -12.433795 -0.0029306829 -0.00079800692 -0.0020147104 -0.0059793314 -12.433795 0 928300 -12.433795 -12.433795 -6.735435e-05 -7.4862835e-05 -9.2911364e-05 -3.4288851e-05 -12.433795 0 928400 -12.433795 -12.433795 -2.6031798e-06 -1.7951022e-05 -4.2802324e-06 1.4421715e-05 -12.433795 0 928453 -12.433795 -12.433795 -2.7368946e-06 -3.0566776e-06 -5.2732189e-06 1.1921266e-07 -12.433795 0 Loop time of 2.8216 on 1 procs for 690 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 = -12.4336399416 -12.4337951658 -12.4337951658 Force two-norm initial, final = 0.0572191 2.03076e-08 Force max component initial, final = 0.0560852 1.73495e-08 Final line search alpha, max atom move = 1 1.73495e-08 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6712 | 2.6712 | 2.6712 | 0.0 | 94.67 Neigh | 0.0060389 | 0.0060389 | 0.0060389 | 0.0 | 0.21 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 1.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.03 Other | | 0.1144 | | | 4.05 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 928453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928453 -12.431736 -12.431736 3.5994517 -0.99420307 0.030547457 11.762011 -12.431736 0 928500 -12.43181 -12.43181 0.081721454 0.12534267 0.011268694 0.10855299 -12.43181 0 928600 -12.431811 -12.431811 0.0079908698 -0.010561293 0.013317317 0.021216585 -12.431811 0 928700 -12.431811 -12.431811 0.00026980752 0.0010662624 0.00091199459 -0.0011688344 -12.431811 0 928800 -12.431811 -12.431811 -0.00024688387 -0.00035574961 0.00016396529 -0.00054886729 -12.431811 0 928808 -12.431811 -12.431811 -2.4435001e-08 5.9337836e-07 -1.0962571e-06 4.2957371e-07 -12.431811 0 Loop time of 1.07781 on 1 procs for 355 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4317363829 -12.4318114443 -12.4318114443 Force two-norm initial, final = 0.0394861 1.96151e-07 Force max component initial, final = 0.0386992 4.39457e-08 Final line search alpha, max atom move = 0.5 2.19729e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99729 | 0.99729 | 0.99729 | 0.0 | 92.53 Neigh | 0.0024068 | 0.0024068 | 0.0024068 | 0.0 | 0.22 Comm | 0.0083966 | 0.0083966 | 0.0083966 | 0.0 | 0.78 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.03 Other | | 0.0693 | | | 6.43 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 928808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928808 -12.430653 -12.430653 2.0389266 -0.57028324 0.0073678584 6.6796953 -12.430653 0 928900 -12.430677 -12.430677 -0.029720674 -0.15002917 -0.02546205 0.086329194 -12.430677 0 929000 -12.430677 -12.430677 -0.0066283459 -0.039332913 0.027080044 -0.0076321685 -12.430677 0 929100 -12.430677 -12.430677 -0.0084968326 0.010892922 0.0048368551 -0.041220275 -12.430677 0 929200 -12.430677 -12.430677 0.01025169 -0.00023950773 -0.0034207163 0.034415294 -12.430677 0 929300 -12.430678 -12.430678 0.0001764269 0.00077777744 0.00097720215 -0.0012256989 -12.430678 0 929387 -12.430678 -12.430678 0.00020617416 0.00048722472 0.0004306857 -0.00029938795 -12.430678 0 Loop time of 1.31274 on 1 procs for 579 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 = -12.4306528836 -12.4306775041 -12.4306775041 Force two-norm initial, final = 0.0224267 2.37149e-06 Force max component initial, final = 0.0219811 1.60349e-06 Final line search alpha, max atom move = 1 1.60349e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 95.04 Neigh | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.22 Comm | 0.014383 | 0.014383 | 0.014383 | 0.0 | 1.10 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.04709 | | | 3.59 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 929387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929387 -12.430371 -12.430371 0.54145356 -0.13211069 -0.01797139 1.7744428 -12.430371 0 929400 -12.430373 -12.430373 -0.059540325 -0.09005721 -0.13042252 0.041858755 -12.430373 0 929500 -12.430373 -12.430373 -0.0064851567 0.001384779 -0.0085125165 -0.012327733 -12.430373 0 929600 -12.430373 -12.430373 -0.0049265459 -0.010023773 -0.0049644405 0.000208576 -12.430373 0 929700 -12.430373 -12.430373 0.00099093301 -0.0016065058 0.0018897323 0.0026895726 -12.430373 0 929800 -12.430373 -12.430373 -0.00079116094 -0.0020099083 0.00052706099 -0.00089063552 -12.430373 0 929900 -12.430373 -12.430373 1.6407559e-05 -0.00078833911 0.0013001405 -0.00046257872 -12.430373 0 930000 -12.430373 -12.430373 0.00075054463 0.00077046712 0.0011613267 0.00031984012 -12.430373 0 930100 -12.430373 -12.430373 0.00025752911 -1.1660625e-05 -1.2098646e-05 0.00079634662 -12.430373 0 930200 -12.430373 -12.430373 0.00028217877 0.00042680068 0.00046018917 -4.0453542e-05 -12.430373 0 930283 -12.430373 -12.430373 -6.3524522e-06 -4.7039897e-05 -4.2142416e-05 7.0124956e-05 -12.430373 0 Loop time of 1.8978 on 1 procs for 896 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 = -12.4303713454 -12.4303731144 -12.4303731144 Force two-norm initial, final = 0.00595309 3.35224e-07 Force max component initial, final = 0.00583977 2.30784e-07 Final line search alpha, max atom move = 1 2.30784e-07 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7898 | 1.7898 | 1.7898 | 0.0 | 94.31 Neigh | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.05 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 1.14 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.05 Other | | 0.08447 | | | 4.45 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 930283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930283 -12.430888 -12.430888 -0.91115974 0.2968469 -0.044697851 -2.9856283 -12.430888 0 930300 -12.430892 -12.430892 0.039760185 -0.094889212 0.074767188 0.13940258 -12.430892 0 930400 -12.430893 -12.430893 -0.14797224 -0.20518044 -0.056973568 -0.18176271 -12.430893 0 930500 -12.430893 -12.430893 -0.0030244112 0.00048908097 -0.0035528679 -0.0060094467 -12.430893 0 930600 -12.430893 -12.430893 -0.00097274844 -0.0080187582 -0.013464214 0.018564727 -12.430893 0 930700 -12.430893 -12.430893 -0.00091979893 0.00051398538 0.0013409686 -0.0046143508 -12.430893 0 930800 -12.430893 -12.430893 -0.00019576474 0.0011002099 0.00077330229 -0.0024608064 -12.430893 0 930900 -12.430893 -12.430893 0.00085556838 0.001723376 0.0016394953 -0.00079616613 -12.430893 0 931000 -12.430893 -12.430893 4.0842206e-06 3.4085491e-05 0.00032756185 -0.00034939468 -12.430893 0 931055 -12.430893 -12.430893 0.00039293703 0.00043940043 0.00051216437 0.00022724629 -12.430893 0 Loop time of 1.92088 on 1 procs for 772 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 = -12.4308875297 -12.4308926301 -12.4308926301 Force two-norm initial, final = 0.010038 2.39319e-06 Force max component initial, final = 0.00982608 1.68553e-06 Final line search alpha, max atom move = 1 1.68553e-06 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7689 | 1.7689 | 1.7689 | 0.0 | 92.09 Neigh | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.04 Comm | 0.03109 | 0.03109 | 0.03109 | 0.0 | 1.62 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.04 Other | | 0.119 | | | 6.20 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 931055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931055 -12.432211 -12.432211 -2.3347709 0.69903015 -0.069149383 -7.6341934 -12.432211 0 931100 -12.432242 -12.432242 0.32060637 0.50539355 0.38124916 0.075176392 -12.432242 0 931200 -12.432244 -12.432244 -0.0075883301 0.21662092 0.098272214 -0.33765812 -12.432244 0 931300 -12.432245 -12.432245 -0.061012596 0.00021017659 -0.092854891 -0.090393074 -12.432245 0 931400 -12.432245 -12.432245 0.040022458 0.02589626 0.03859678 0.055574334 -12.432245 0 931500 -12.432245 -12.432245 0.0025375643 0.010913641 -9.9183234e-06 -0.0032910295 -12.432245 0 931600 -12.432245 -12.432245 0.014835337 0.025267573 0.028983571 -0.0097451321 -12.432245 0 931700 -12.432245 -12.432245 0.0015114764 -0.002410652 0.0076853768 -0.00074029567 -12.432245 0 931800 -12.432245 -12.432245 0.00081664218 0.0034984431 -0.0051195312 0.0040710146 -12.432245 0 931900 -12.432245 -12.432245 8.9307984e-07 2.0109713e-05 2.337152e-05 -4.0801994e-05 -12.432245 0 932000 -12.432245 -12.432245 -1.3833342e-07 -8.3135523e-07 1.4098407e-07 2.7537092e-07 -12.432245 0 932062 -12.432245 -12.432245 2.1576235e-09 3.0645545e-09 2.6749719e-09 7.3334401e-10 -12.432245 0 Loop time of 2.45731 on 1 procs for 1007 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 = -12.4322111136 -12.4322451017 -12.4322451017 Force two-norm initial, final = 0.0256465 1.9553e-11 Force max component initial, final = 0.025124 1.00842e-11 Final line search alpha, max atom move = 1 1.00842e-11 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2422 | 2.2422 | 2.2422 | 0.0 | 91.25 Neigh | 0.002418 | 0.002418 | 0.002418 | 0.0 | 0.10 Comm | 0.04041 | 0.04041 | 0.04041 | 0.0 | 1.64 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.04 Other | | 0.1711 | | | 6.96 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 932062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932062 -12.434366 -12.434366 -3.7463305 1.0532924 -0.091397057 -12.200887 -12.434366 0 932100 -12.43445 -12.43445 -0.20509227 0.27909268 0.1264541 -1.0208236 -12.43445 0 932200 -12.434454 -12.434454 -0.044291218 -0.016436094 -0.096346372 -0.020091187 -12.434454 0 932300 -12.434454 -12.434454 -0.0017904899 0.0012505328 0.00041101026 -0.0070330127 -12.434454 0 932400 -12.434454 -12.434454 -0.0030446948 0.011183376 -0.004176453 -0.016141008 -12.434454 0 932500 -12.434454 -12.434454 0.0077351756 0.0053834438 0.020120979 -0.0022988957 -12.434454 0 932600 -12.434454 -12.434454 -0.0010147169 -0.00054157141 -0.00093445328 -0.0015681261 -12.434454 0 932700 -12.434454 -12.434454 -5.0835021e-06 2.026847e-05 -5.444149e-05 1.8922513e-05 -12.434454 0 932711 -12.434454 -12.434454 -3.8636191e-05 -0.00010409729 -2.418884e-06 -9.3924028e-06 -12.434454 0 Loop time of 1.72077 on 1 procs for 649 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 = -12.4343655197 -12.4344540556 -12.4344540556 Force two-norm initial, final = 0.0409681 3.54047e-07 Force max component initial, final = 0.0401484 3.42476e-07 Final line search alpha, max atom move = 1 3.42476e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6407 | 1.6407 | 1.6407 | 0.0 | 95.35 Neigh | 0.005307 | 0.005307 | 0.005307 | 0.0 | 0.31 Comm | 0.016446 | 0.016446 | 0.016446 | 0.0 | 0.96 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.04 Other | | 0.05748 | | | 3.34 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932711 -12.437387 -12.437387 -5.1581095 1.3402162 -0.1068346 -16.70771 -12.437387 0 932800 -12.437554 -12.437554 0.30921133 -0.061255231 0.20703114 0.7818581 -12.437554 0 932900 -12.437556 -12.437556 -0.097922475 -0.16919033 -0.074241868 -0.050335227 -12.437556 0 933000 -12.437557 -12.437557 -0.039216943 -0.036696541 -0.027210996 -0.053743291 -12.437557 0 933100 -12.437557 -12.437557 0.0050537652 0.008705498 -0.0027622445 0.0092180421 -12.437557 0 933200 -12.437557 -12.437557 0.0037838762 0.0012791959 0.0093806441 0.00069178854 -12.437557 0 933300 -12.437557 -12.437557 0.00022263098 0.00050796821 6.6119829e-07 0.00015926352 -12.437557 0 933400 -12.437557 -12.437557 7.4492459e-06 -6.337942e-06 1.2624586e-05 1.6061094e-05 -12.437557 0 933417 -12.437557 -12.437557 1.6754194e-09 -4.8610956e-07 -4.3167343e-07 9.2280925e-07 -12.437557 0 Loop time of 1.69096 on 1 procs for 706 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4373873222 -12.4375567728 -12.4375567728 Force two-norm initial, final = 0.0560711 6.45499e-09 Force max component initial, final = 0.0549685 3.03603e-09 Final line search alpha, max atom move = 0.5 1.51802e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.612 | 1.612 | 1.612 | 0.0 | 95.33 Neigh | 0.0043149 | 0.0043149 | 0.0043149 | 0.0 | 0.26 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 1.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.05586 | | | 3.30 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 933417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933417 -12.441325 -12.441325 -6.5803682 1.535549 -0.1109977 -21.165656 -12.441325 0 933500 -12.441601 -12.441601 0.13363504 0.34591366 0.13603195 -0.081040479 -12.441601 0 933600 -12.441602 -12.441602 0.12543188 0.17415893 0.31472866 -0.11259197 -12.441602 0 933700 -12.441603 -12.441603 0.01728355 -0.007739855 0.055366251 0.0042242533 -12.441603 0 933800 -12.441603 -12.441603 0.0003703877 0.0005211445 -0.00034576983 0.00093578843 -12.441603 0 933900 -12.441603 -12.441603 0.0093145417 0.021177151 -0.001184124 0.0079505978 -12.441603 0 934000 -12.441603 -12.441603 0.00056658429 -0.00090781691 0.0029253519 -0.00031778214 -12.441603 0 934100 -12.441603 -12.441603 4.011247e-05 -4.3981471e-05 -0.0001924018 0.00035672068 -12.441603 0 934129 -12.441603 -12.441603 2.4068546e-07 3.8573681e-07 1.1194278e-07 2.243768e-07 -12.441603 0 Loop time of 2.42086 on 1 procs for 712 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4413247884 -12.4416025543 -12.4416025543 Force two-norm initial, final = 0.070988 1.52964e-07 Force max component initial, final = 0.0696175 4.31195e-08 Final line search alpha, max atom move = 0.5 2.15598e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3025 | 2.3025 | 2.3025 | 0.0 | 95.11 Neigh | 0.007777 | 0.007777 | 0.007777 | 0.0 | 0.32 Comm | 0.030342 | 0.030342 | 0.030342 | 0.0 | 1.25 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.03 Other | | 0.07943 | | | 3.28 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 934129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934129 -12.446241 -12.446241 -7.3443978 2.512608 -0.0033055383 -24.542496 -12.446241 0 934200 -12.446629 -12.446629 0.24887574 0.45313907 -0.34347897 0.63696713 -12.446629 0 934300 -12.44664 -12.44664 0.19121239 0.34207326 0.42520773 -0.19364381 -12.44664 0 934400 -12.446642 -12.446642 0.10599544 0.34052412 0.084938572 -0.10747637 -12.446642 0 934500 -12.446648 -12.446648 0.17954715 0.30352269 0.010580638 0.22453812 -12.446648 0 934600 -12.446649 -12.446649 0.019263752 -0.039154998 0.10982736 -0.012881108 -12.446649 0 934700 -12.446649 -12.446649 0.0085255431 -0.0048311479 0.033568282 -0.0031605046 -12.446649 0 934800 -12.446649 -12.446649 0.0039166944 0.01158422 0.0093064301 -0.0091405671 -12.446649 0 934900 -12.446649 -12.446649 -0.00093471259 -0.00050268104 -0.00069929491 -0.0016021618 -12.446649 0 934988 -12.446649 -12.446649 -0.00011100814 -0.00013813229 -0.00012528897 -6.960316e-05 -12.446649 0 Loop time of 2.05399 on 1 procs for 859 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 = -12.4462410295 -12.4466489505 -12.4466489505 Force two-norm initial, final = 0.0825998 7.80921e-07 Force max component initial, final = 0.0806985 4.53999e-07 Final line search alpha, max atom move = 1 4.53999e-07 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9387 | 1.9387 | 1.9387 | 0.0 | 94.39 Neigh | 0.013932 | 0.013932 | 0.013932 | 0.0 | 0.68 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 1.05 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.04 Other | | 0.07889 | | | 3.84 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934988 -12.452247 -12.452247 -8.152487 3.3427799 0.11120309 -27.911444 -12.452247 0 935000 -12.452681 -12.452681 -2.3921343 -2.1331437 -2.1591341 -2.8841252 -12.452681 0 935100 -12.452787 -12.452787 0.053008539 0.093457607 -0.013735308 0.079303317 -12.452787 0 935200 -12.452787 -12.452787 0.064058181 0.019852709 0.11909031 0.053231522 -12.452787 0 935300 -12.452787 -12.452787 -0.10819974 -0.18522437 -0.1326834 -0.0066914366 -12.452787 0 935400 -12.452787 -12.452787 0.0012388014 -0.00060889155 0.00047216802 0.0038531276 -12.452787 0 935500 -12.452787 -12.452787 -0.0063972304 -0.00085841676 -0.012489091 -0.0058441838 -12.452787 0 935600 -12.452787 -12.452787 -0.0012264633 -0.00093545987 -0.0035794917 0.00083556162 -12.452787 0 935700 -12.452787 -12.452787 9.8842592e-05 -0.0004888268 0.00049024477 0.00029510981 -12.452787 0 935800 -12.452787 -12.452787 2.0826712e-05 0.00011510241 -2.1283349e-05 -3.1338925e-05 -12.452787 0 935862 -12.452787 -12.452787 5.6631622e-06 -6.4274142e-06 1.3464518e-05 9.9523823e-06 -12.452787 0 Loop time of 2.26174 on 1 procs for 874 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 = -12.4522470621 -12.452786997 -12.452786997 Force two-norm initial, final = 0.0941776 6.44235e-08 Force max component initial, final = 0.0917401 4.424e-08 Final line search alpha, max atom move = 1 4.424e-08 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1216 | 2.1216 | 2.1216 | 0.0 | 93.80 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 1.28 Comm | 0.037982 | 0.037982 | 0.037982 | 0.0 | 1.68 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.04 Other | | 0.07213 | | | 3.19 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 935862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935862 -12.459311 -12.459311 -10.908329 1.1551843 0.043581708 -33.923752 -12.459311 0 935900 -12.460021 -12.460021 -2.1399491 -4.9327028 1.9497187 -3.4368632 -12.460021 0 936000 -12.460075 -12.460075 -0.11604619 -0.11614213 -0.12774224 -0.1042542 -12.460075 0 936100 -12.460076 -12.460076 0.0091530787 0.026890957 0.040465765 -0.039897486 -12.460076 0 936200 -12.460076 -12.460076 -0.0018297204 -0.0065650074 -0.0036138125 0.0046896586 -12.460076 0 936300 -12.460076 -12.460076 -0.028097395 -0.046985114 -0.015716194 -0.021590878 -12.460076 0 936400 -12.460076 -12.460076 2.0810861e-05 -0.00016561582 -3.0820454e-05 0.00025886886 -12.460076 0 936500 -12.460076 -12.460076 0.00034026604 0.00078553329 0.00051134702 -0.00027608218 -12.460076 0 936541 -12.460076 -12.460076 -3.9728177e-05 8.6371571e-05 -1.2143904e-05 -0.0001934122 -12.460076 0 Loop time of 1.45229 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 = -12.4593105583 -12.4600757704 -12.4600757704 Force two-norm initial, final = 0.113523 7.11075e-07 Force max component initial, final = 0.111456 6.35459e-07 Final line search alpha, max atom move = 1 6.35459e-07 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 93.83 Neigh | 0.014461 | 0.014461 | 0.014461 | 0.0 | 1.00 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.24 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.05 Other | | 0.05621 | | | 3.87 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936541 -12.467516 -12.467516 -12.956449 -0.37702467 0.16406985 -38.656392 -12.467516 0 936600 -12.468493 -12.468493 -0.4619897 2.2615409 -4.257801 0.61029098 -12.468493 0 936700 -12.468513 -12.468513 0.2282262 -0.054186248 0.35995007 0.37891478 -12.468513 0 936800 -12.468514 -12.468514 0.20670173 0.45359841 0.10470048 0.061806292 -12.468514 0 936900 -12.468518 -12.468518 -0.1147623 -0.14775225 -0.11203483 -0.084499825 -12.468518 0 937000 -12.46852 -12.46852 0.0052437915 0.0073864836 -0.022995183 0.031340074 -12.46852 0 937100 -12.46852 -12.46852 -0.0090825963 -0.010761361 -0.0088395343 -0.0076468932 -12.46852 0 937200 -12.46852 -12.46852 -0.00018331313 -0.00069774224 0.0033401458 -0.0031923429 -12.46852 0 937300 -12.46852 -12.46852 0.00095426923 0.0031204377 0.0036231947 -0.0038808247 -12.46852 0 937400 -12.46852 -12.46852 -0.0030381109 0.00020927022 -0.0019369844 -0.0073866186 -12.46852 0 937500 -12.46852 -12.46852 -0.0003845107 -0.00056480077 -0.00042823369 -0.00016049764 -12.46852 0 937600 -12.46852 -12.46852 -8.9219664e-05 -9.4549697e-05 -9.0013482e-05 -8.3095813e-05 -12.46852 0 937623 -12.46852 -12.46852 2.2269344e-05 2.2732009e-05 1.8291731e-05 2.5784293e-05 -12.46852 0 Loop time of 2.48411 on 1 procs for 1082 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4675161364 -12.4685203634 -12.4685203634 Force two-norm initial, final = 0.129203 2.14714e-07 Force max component initial, final = 0.126939 8.46699e-08 Final line search alpha, max atom move = 0.5 4.23349e-08 Iterations, force evaluations = 1082 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3214 | 2.3214 | 2.3214 | 0.0 | 93.45 Neigh | 0.019139 | 0.019139 | 0.019139 | 0.0 | 0.77 Comm | 0.044041 | 0.044041 | 0.044041 | 0.0 | 1.77 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.05 Other | | 0.09822 | | | 3.95 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 937623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937623 -12.477018 -12.477018 -13.993333 -1.4212823 0.64950693 -41.208225 -12.477018 0 937700 -12.478167 -12.478167 -0.29893043 0.57033804 -0.33341931 -1.13371 -12.478167 0 937800 -12.478193 -12.478193 -0.11560764 0.0052514905 -0.20001052 -0.15206389 -12.478193 0 937900 -12.478193 -12.478193 -0.0020498871 -0.0059023843 0.008846751 -0.0090940278 -12.478193 0 938000 -12.478193 -12.478193 0.0019190521 0.0044781394 0.0024984296 -0.0012194125 -12.478193 0 938100 -12.478193 -12.478193 -2.2774966e-05 -7.800696e-06 -3.3185654e-05 -2.7338549e-05 -12.478193 0 938164 -12.478193 -12.478193 6.0675614e-06 8.024429e-05 -7.7474035e-05 1.543243e-05 -12.478193 0 Loop time of 1.21226 on 1 procs for 541 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 = -12.4770179769 -12.4781931487 -12.4781931487 Force two-norm initial, final = 0.137895 3.69747e-07 Force max component initial, final = 0.135234 2.63153e-07 Final line search alpha, max atom move = 1 2.63153e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 93.44 Neigh | 0.022173 | 0.022173 | 0.022173 | 0.0 | 1.83 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 1.20 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.04 Other | | 0.0422 | | | 3.48 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 938164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938164 -12.487444 -12.487444 -14.243408 -1.144293 1.2672454 -42.853177 -12.487444 0 938200 -12.488634 -12.488634 -1.3482487 -0.85560857 -2.8195152 -0.36962229 -12.488634 0 938300 -12.488743 -12.488743 0.25501998 1.1921583 0.39965371 -0.82675207 -12.488743 0 938400 -12.488745 -12.488745 0.055669209 0.16469109 -0.059542743 0.06185928 -12.488745 0 938500 -12.488745 -12.488745 -0.0081583012 -0.0046774233 -0.013091993 -0.0067054878 -12.488745 0 938589 -12.488745 -12.488745 0.00038482397 0.00047704679 0.00036309203 0.00031433309 -12.488745 0 Loop time of 1.00954 on 1 procs for 425 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 = -12.4874441888 -12.4887454813 -12.4887454813 Force two-norm initial, final = 0.143413 2.77862e-06 Force max component initial, final = 0.140544 1.56339e-06 Final line search alpha, max atom move = 1 1.56339e-06 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94418 | 0.94418 | 0.94418 | 0.0 | 93.53 Neigh | 0.017988 | 0.017988 | 0.017988 | 0.0 | 1.78 Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 1.18 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.04 Other | | 0.03499 | | | 3.47 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 938589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938589 -12.498265 -12.498265 -14.805445 -3.6372384 2.0279659 -42.807063 -12.498265 0 938600 -12.499328 -12.499328 -9.3328192 -12.941802 -7.7544774 -7.3021782 -12.499328 0 938700 -12.499585 -12.499585 -1.2959242 -2.201349 -1.8482283 0.16180477 -12.499585 0 938800 -12.49959 -12.49959 -0.09519697 -0.21273272 -0.18138794 0.10852975 -12.49959 0 938900 -12.49959 -12.49959 -0.042484979 -0.015233775 -0.025340096 -0.086881068 -12.49959 0 939000 -12.49959 -12.49959 -0.0051895425 -0.0038327849 -0.0076187294 -0.0041171133 -12.49959 0 939100 -12.49959 -12.49959 -0.0028721766 -0.00013012486 -0.0085221327 3.5727855e-05 -12.49959 0 939200 -12.49959 -12.49959 -1.1719422e-05 -0.00010257205 -0.00085374434 0.00092115813 -12.49959 0 939300 -12.49959 -12.49959 -0.0031918822 -0.0027445461 -0.0030473112 -0.0037837893 -12.49959 0 939400 -12.49959 -12.49959 -5.3494758e-06 -2.7744577e-05 1.3059016e-06 1.0390248e-05 -12.49959 0 939447 -12.49959 -12.49959 -9.3778676e-08 -7.745426e-07 1.1812846e-06 -6.8807799e-07 -12.49959 0 Loop time of 1.89277 on 1 procs for 858 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4982649551 -12.4995898855 -12.4995898855 Force two-norm initial, final = 0.14381 5.27972e-09 Force max component initial, final = 0.140306 3.8695e-09 Final line search alpha, max atom move = 0.5 1.93475e-09 Iterations, force evaluations = 858 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7696 | 1.7696 | 1.7696 | 0.0 | 93.49 Neigh | 0.031198 | 0.031198 | 0.031198 | 0.0 | 1.65 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 1.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.06876 | | | 3.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 939447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939447 -12.508687 -12.508687 -13.984734 -5.7444788 3.4199025 -39.629625 -12.508687 0 939500 -12.509798 -12.509798 -0.15040307 0.32474696 0.10851299 -0.88446916 -12.509798 0 939600 -12.509843 -12.509843 0.10815192 0.23835589 0.21403477 -0.12793488 -12.509843 0 939700 -12.509844 -12.509844 -0.05038526 0.057659534 -0.069649478 -0.13916584 -12.509844 0 939800 -12.509844 -12.509844 0.0028095361 -0.027423993 0.061372638 -0.025520036 -12.509844 0 939900 -12.509844 -12.509844 -0.0028487618 -0.0040279843 -0.0030926802 -0.0014256208 -12.509844 0 940000 -12.509844 -12.509844 -9.6434079e-05 8.52963e-05 0.00091917584 -0.0012937744 -12.509844 0 940100 -12.509844 -12.509844 0.0029234492 0.0027756884 0.00086944869 0.0051252106 -12.509844 0 940200 -12.509844 -12.509844 -0.00011813179 -2.8093825e-05 -0.0001847342 -0.00014156734 -12.509844 0 940300 -12.509844 -12.509844 3.6435531e-05 -9.3110583e-06 7.5666338e-05 4.2951311e-05 -12.509844 0 940400 -12.509844 -12.509844 -1.8898664e-05 -7.8036192e-06 -2.9249724e-05 -1.9642648e-05 -12.509844 0 940470 -12.509844 -12.509844 4.7565046e-09 -1.5850583e-06 -2.0555142e-06 3.654842e-06 -12.509844 0 Loop time of 2.22973 on 1 procs for 1023 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 = -12.5086870082 -12.5098438049 -12.5098438049 Force two-norm initial, final = 0.134349 1.47567e-08 Force max component initial, final = 0.129812 1.19735e-08 Final line search alpha, max atom move = 1 1.19735e-08 Iterations, force evaluations = 1023 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0826 | 2.0826 | 2.0826 | 0.0 | 93.40 Neigh | 0.023247 | 0.023247 | 0.023247 | 0.0 | 1.04 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 1.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.0965 | | | 4.33 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 940470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940470 -12.517592 -12.517592 -12.117798 -8.2576806 4.7099482 -32.805662 -12.517592 0 940500 -12.518295 -12.518295 0.34894835 0.89221218 0.9516285 -0.79699565 -12.518295 0 940600 -12.518377 -12.518377 0.037775418 0.061917679 0.016856326 0.03455225 -12.518377 0 940700 -12.518377 -12.518377 0.07322583 0.041742198 0.078215843 0.09971945 -12.518377 0 940800 -12.518377 -12.518377 0.0035191457 0.0047127882 0.0032729004 0.0025717484 -12.518377 0 940900 -12.518377 -12.518377 0.00011074414 0.00012043167 -7.7632358e-05 0.00028943309 -12.518377 0 940977 -12.518377 -12.518377 5.8788949e-07 -4.8199937e-07 -9.8996773e-07 3.2356356e-06 -12.518377 0 Loop time of 1.14427 on 1 procs for 507 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5175917594 -12.5183774164 -12.5183774164 Force two-norm initial, final = 0.114071 1.46291e-08 Force max component initial, final = 0.107397 1.05937e-08 Final line search alpha, max atom move = 0.5 5.29687e-09 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 93.74 Neigh | 0.014063 | 0.014063 | 0.014063 | 0.0 | 1.23 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 1.21 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.05 Other | | 0.04308 | | | 3.76 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 32 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 : 940977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940977 -12.523611 -12.523611 -7.9016567 -9.8500345 7.6423059 -21.497241 -12.523611 0 941000 -12.52391 -12.52391 1.807235 4.3139698 -2.0051641 3.1128995 -12.52391 0 941100 -12.523942 -12.523942 0.11504901 0.42192857 -0.41760851 0.34082696 -12.523942 0 941200 -12.523946 -12.523946 -0.058162796 -0.24608032 0.092579177 -0.020987241 -12.523946 0 941300 -12.523947 -12.523947 -0.028003201 0.030907764 0.037584256 -0.15250162 -12.523947 0 941400 -12.523947 -12.523947 -0.030597636 -0.014242611 -0.05858967 -0.018960627 -12.523947 0 941500 -12.523947 -12.523947 -0.0019412231 -0.0014621151 -0.0026037666 -0.0017577876 -12.523947 0 941560 -12.523947 -12.523947 0.00079076504 0.00025288927 0.00079999643 0.0013194094 -12.523947 0 Loop time of 1.3405 on 1 procs for 583 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 = -12.5236113598 -12.5239471279 -12.5239471279 Force two-norm initial, final = 0.0826907 5.14746e-06 Force max component initial, final = 0.0703454 4.31788e-06 Final line search alpha, max atom move = 1 4.31788e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 94.00 Neigh | 0.014262 | 0.014262 | 0.014262 | 0.0 | 1.06 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 1.19 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.04958 | | | 3.70 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 941560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941560 -12.525911 -12.525911 -2.9728145 -10.803878 9.8246723 -7.9392382 -12.525911 0 941600 -12.52596 -12.52596 0.55817287 0.33560778 1.1182643 0.22064654 -12.52596 0 941700 -12.525964 -12.525964 -0.0086902874 -0.12405301 0.08663732 0.011344831 -12.525964 0 941800 -12.525964 -12.525964 -0.0043909226 0.00068997136 -0.010219572 -0.0036431675 -12.525964 0 941900 -12.525964 -12.525964 0.00098597356 -0.008721353 0.011185702 0.00049357204 -12.525964 0 941936 -12.525964 -12.525964 9.5371024e-07 -7.1681529e-06 1.5373183e-05 -5.3438996e-06 -12.525964 0 Loop time of 0.787415 on 1 procs for 376 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5259112958 -12.5259640282 -12.5259640282 Force two-norm initial, final = 0.054663 5.74277e-07 Force max component initial, final = 0.035344 1.24473e-07 Final line search alpha, max atom move = 0.5 6.22363e-08 Iterations, force evaluations = 376 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74428 | 0.74428 | 0.74428 | 0.0 | 94.52 Neigh | 0.0027349 | 0.0027349 | 0.0027349 | 0.0 | 0.35 Comm | 0.0094154 | 0.0094154 | 0.0094154 | 0.0 | 1.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.05 Other | | 0.0305 | | | 3.87 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: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 941936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941936 -12.524779 -12.524779 1.7693436 -10.661468 11.199447 4.7700521 -12.524779 0 942000 -12.524802 -12.524802 0.29856545 0.12923471 0.091209834 0.67525181 -12.524802 0 942100 -12.524803 -12.524803 -0.0010831606 0.088861364 0.16567638 -0.25778722 -12.524803 0 942200 -12.524803 -12.524803 -0.034043009 -0.038605695 -0.064873917 0.0013505868 -12.524803 0 942300 -12.524803 -12.524803 -0.0045184695 0.0027364584 0.011207242 -0.027499109 -12.524803 0 942400 -12.524803 -12.524803 -0.0014326914 -0.0017741969 -0.0021095041 -0.0004143731 -12.524803 0 942489 -12.524803 -12.524803 0.0001207847 0.00012542333 9.8954594e-05 0.00013797618 -12.524803 0 Loop time of 1.74845 on 1 procs for 553 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 = -12.5247786689 -12.5248030383 -12.5248030383 Force two-norm initial, final = 0.0530388 8.2429e-07 Force max component initial, final = 0.0366342 4.51322e-07 Final line search alpha, max atom move = 1 4.51322e-07 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6719 | 1.6719 | 1.6719 | 0.0 | 95.62 Neigh | 0.0027516 | 0.0027516 | 0.0027516 | 0.0 | 0.16 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 1.72 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.03 Other | | 0.04305 | | | 2.46 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942489 -12.521372 -12.521372 5.5348815 -8.7966248 11.45559 13.945679 -12.521372 0 942500 -12.521472 -12.521472 2.8431984 -1.0877009 10.206828 -0.58953149 -12.521472 0 942600 -12.521504 -12.521504 0.032216313 0.02726543 0.0045482759 0.064835235 -12.521504 0 942700 -12.521504 -12.521504 -0.04812965 -0.031067438 -0.03625545 -0.077066062 -12.521504 0 942800 -12.521504 -12.521504 0.0007105412 -0.00030751302 0.0010601705 0.0013789661 -12.521504 0 942900 -12.521504 -12.521504 -0.00015161355 -0.0003180569 -0.00021872544 8.1941708e-05 -12.521504 0 943000 -12.521504 -12.521504 7.2941511e-05 -1.7949482e-05 -1.8494352e-05 0.00025526837 -12.521504 0 943100 -12.521504 -12.521504 6.2852296e-06 9.232314e-06 1.3467148e-05 -3.8437729e-06 -12.521504 0 943200 -12.521504 -12.521504 -1.5167632e-06 2.7284617e-07 -7.4476075e-07 -4.0783749e-06 -12.521504 0 943210 -12.521504 -12.521504 -1.9681517e-09 -3.3006106e-08 5.7549531e-08 -3.044788e-08 -12.521504 0 Loop time of 1.71286 on 1 procs for 721 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5213724086 -12.521503942 -12.521503942 Force two-norm initial, final = 0.0664091 1.45966e-09 Force max component initial, final = 0.0456198 2.5232e-10 Final line search alpha, max atom move = 0.5 1.2616e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6346 | 1.6346 | 1.6346 | 0.0 | 95.43 Neigh | 0.0044527 | 0.0044527 | 0.0044527 | 0.0 | 0.26 Comm | 0.01745 | 0.01745 | 0.01745 | 0.0 | 1.02 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.04 Other | | 0.05556 | | | 3.24 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 943210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943210 -12.516948 -12.516948 6.9294517 -8.2266449 10.659608 18.355392 -12.516948 0 943300 -12.517162 -12.517162 0.1457253 0.10645717 0.13833473 0.19238399 -12.517162 0 943400 -12.517163 -12.517163 0.014156719 0.010470817 0.046452691 -0.01445335 -12.517163 0 943500 -12.517163 -12.517163 0.03175434 0.021403366 0.033669563 0.040190091 -12.517163 0 943600 -12.517163 -12.517163 -0.006188082 -0.0087497308 0.00045186754 -0.010266383 -12.517163 0 943700 -12.517163 -12.517163 0.00021057275 -0.00078261521 0.0016916403 -0.00027730685 -12.517163 0 943800 -12.517163 -12.517163 7.090833e-05 -0.00024201209 0.00041295359 4.1783492e-05 -12.517163 0 943900 -12.517163 -12.517163 -5.6718864e-05 -0.00012868774 7.9765362e-06 -4.9445387e-05 -12.517163 0 943921 -12.517163 -12.517163 7.3804447e-08 -1.3091228e-06 3.1786093e-06 -1.6480731e-06 -12.517163 0 Loop time of 2.07763 on 1 procs for 711 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5169476289 -12.5171633321 -12.5171633321 Force two-norm initial, final = 0.075584 9.24973e-08 Force max component initial, final = 0.0600553 2.03289e-08 Final line search alpha, max atom move = 0.5 1.01645e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9849 | 1.9849 | 1.9849 | 0.0 | 95.54 Neigh | 0.0085018 | 0.0085018 | 0.0085018 | 0.0 | 0.41 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 0.83 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.06604 | | | 3.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 943921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943921 -12.512455 -12.512455 7.1968236 -6.6240807 9.1876765 19.026875 -12.512455 0 944000 -12.51268 -12.51268 0.064952739 0.053437237 0.056470417 0.084950564 -12.51268 0 944100 -12.512681 -12.512681 -0.039663193 -0.065638062 -0.047394246 -0.0059572708 -12.512681 0 944200 -12.512681 -12.512681 -0.00033918835 -0.0010709665 -0.0012981843 0.0013515857 -12.512681 0 944300 -12.512681 -12.512681 -0.0002738363 -0.00010226645 -0.00036604509 -0.00035319737 -12.512681 0 944400 -12.512681 -12.512681 -0.00013739929 0.00034155797 -3.7647791e-05 -0.00071610803 -12.512681 0 944439 -12.512681 -12.512681 6.5909899e-05 -0.00057911312 0.00016725974 0.00060958308 -12.512681 0 Loop time of 1.34246 on 1 procs for 518 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 = -12.5124554429 -12.5126814465 -12.5126814465 Force two-norm initial, final = 0.0736619 2.81918e-06 Force max component initial, final = 0.0622655 1.99476e-06 Final line search alpha, max atom move = 1 1.99476e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 94.46 Neigh | 0.0064518 | 0.0064518 | 0.0064518 | 0.0 | 0.48 Comm | 0.025325 | 0.025325 | 0.025325 | 0.0 | 1.89 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.04 Other | | 0.04193 | | | 3.12 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 944439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944439 -12.508472 -12.508472 6.456955 -5.0645143 7.3807328 17.054646 -12.508472 0 944500 -12.508657 -12.508657 0.19198778 0.28642631 0.43108256 -0.14154554 -12.508657 0 944600 -12.508661 -12.508661 -0.21372613 -0.24654456 -0.0054988973 -0.38913493 -12.508661 0 944700 -12.508661 -12.508661 0.057485788 0.053453667 -0.083308811 0.20231251 -12.508661 0 944800 -12.508663 -12.508663 0.15572644 0.095986056 0.23992288 0.13127039 -12.508663 0 944900 -12.508663 -12.508663 -0.038792386 -0.053771175 -0.057344988 -0.0052609942 -12.508663 0 945000 -12.508663 -12.508663 0.013573148 0.030992554 -0.0011795383 0.010906428 -12.508663 0 945100 -12.508663 -12.508663 -0.00026978513 -0.00033451655 -0.0011575474 0.0006827086 -12.508663 0 945200 -12.508663 -12.508663 0.00050076151 0.0008131567 0.0013110764 -0.00062194859 -12.508663 0 945300 -12.508663 -12.508663 -0.0018740797 -0.0018381925 -0.00129806 -0.0024859865 -12.508663 0 945400 -12.508663 -12.508663 -4.6393871e-05 0.0002057761 -0.00040925805 6.4300332e-05 -12.508663 0 945500 -12.508663 -12.508663 3.5267195e-05 3.7499313e-05 -2.3388468e-06 7.064112e-05 -12.508663 0 945510 -12.508663 -12.508663 0.00020472794 6.2072072e-05 0.00023844302 0.00031366872 -12.508663 0 Loop time of 3.12573 on 1 procs for 1071 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 = -12.5084723644 -12.5086632025 -12.5086632025 Force two-norm initial, final = 0.0641346 1.30937e-06 Force max component initial, final = 0.055824 1.02666e-06 Final line search alpha, max atom move = 1 1.02666e-06 Iterations, force evaluations = 1071 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9462 | 2.9462 | 2.9462 | 0.0 | 94.26 Neigh | 0.038069 | 0.038069 | 0.038069 | 0.0 | 1.22 Comm | 0.028832 | 0.028832 | 0.028832 | 0.0 | 0.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.04 Other | | 0.1112 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 945510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945510 -12.50535 -12.50535 5.0880201 -3.5762179 5.4334148 13.406864 -12.50535 0 945600 -12.505461 -12.505461 -0.018931865 0.040095078 -0.044576467 -0.052314205 -12.505461 0 945700 -12.505462 -12.505462 0.01223152 -0.056062239 0.0095998959 0.083156902 -12.505462 0 945800 -12.505462 -12.505462 0.0047676601 0.030817386 -0.034535374 0.018020968 -12.505462 0 945900 -12.505462 -12.505462 -0.0021658982 -0.0047367518 -0.0020198455 0.00025890284 -12.505462 0 946000 -12.505462 -12.505462 -0.0011110804 -0.0021208163 -0.0015981163 0.00038569146 -12.505462 0 946100 -12.505462 -12.505462 -0.0017201374 -0.0028223337 -0.00243889 0.00010081157 -12.505462 0 946200 -12.505462 -12.505462 -0.00089116055 -0.0025836533 0.00089320258 -0.00098303089 -12.505462 0 946208 -12.505462 -12.505462 -0.0010041259 -0.0020699079 -0.0015855223 0.00064305251 -12.505462 0 Loop time of 1.85439 on 1 procs for 698 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 = -12.5053500355 -12.5054615611 -12.5054615611 Force two-norm initial, final = 0.0496454 8.91225e-06 Force max component initial, final = 0.0438945 6.77849e-06 Final line search alpha, max atom move = 1 6.77849e-06 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7668 | 1.7668 | 1.7668 | 0.0 | 95.28 Neigh | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 0.22 Comm | 0.018889 | 0.018889 | 0.018889 | 0.0 | 1.02 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.04 Other | | 0.06371 | | | 3.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 946208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946208 -12.50322 -12.50322 3.0893239 -2.7912857 3.1528156 8.9064416 -12.50322 0 946300 -12.503269 -12.503269 -0.15599874 -0.31630075 -0.16121086 0.0095154031 -12.503269 0 946400 -12.503269 -12.503269 -0.0034011606 -0.013404628 -0.017257006 0.020458152 -12.503269 0 946500 -12.503269 -12.503269 0.0040115161 0.015129124 0.013139657 -0.016234233 -12.503269 0 946600 -12.503269 -12.503269 -0.021452639 0.0091365252 -0.025573821 -0.047920622 -12.503269 0 946700 -12.503269 -12.503269 -0.0042602735 -0.0075941087 -0.0088593492 0.0036726374 -12.503269 0 946800 -12.503269 -12.503269 0.0022528255 0.0014800025 0.0022809494 0.0029975246 -12.503269 0 946900 -12.503269 -12.503269 -0.00052977696 0.0020654311 -0.0011226779 -0.002532084 -12.503269 0 947000 -12.503269 -12.503269 -0.00020242808 -0.00026538842 4.1575815e-05 -0.00038347164 -12.503269 0 947100 -12.503269 -12.503269 -0.00017291373 -0.0001995242 -0.00020323094 -0.00011598605 -12.503269 0 947200 -12.503269 -12.503269 -2.5731796e-06 1.9876173e-05 -4.2293249e-05 1.4697537e-05 -12.503269 0 947300 -12.503269 -12.503269 2.7131353e-07 -1.382204e-07 -2.8964858e-07 1.2418096e-06 -12.503269 0 947400 -12.503269 -12.503269 -2.8766617e-07 6.6916542e-08 -1.6490521e-07 -7.6500984e-07 -12.503269 0 947440 -12.503269 -12.503269 -7.96196e-08 -2.9309618e-08 -2.8453891e-08 -1.8109529e-07 -12.503269 0 Loop time of 2.87071 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5032196626 -12.5032690643 -12.5032690643 Force two-norm initial, final = 0.0328234 6.13439e-10 Force max component initial, final = 0.0291648 5.92995e-10 Final line search alpha, max atom move = 1 5.92995e-10 Iterations, force evaluations = 1232 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7206 | 2.7206 | 2.7206 | 0.0 | 94.77 Neigh | 0.0040193 | 0.0040193 | 0.0040193 | 0.0 | 0.14 Comm | 0.032947 | 0.032947 | 0.032947 | 0.0 | 1.15 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.05 Other | | 0.1116 | | | 3.89 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947440 -12.502156 -12.502156 1.3065511 -1.505887 1.2646762 4.1608642 -12.502156 0 947500 -12.502166 -12.502166 -0.0055243143 0.02527283 -0.032055339 -0.0097904339 -12.502166 0 947600 -12.502166 -12.502166 0.018098712 0.02743565 0.014206368 0.012654119 -12.502166 0 947700 -12.502166 -12.502166 0.0022261005 0.0014224691 0.00082570116 0.0044301314 -12.502166 0 947769 -12.502166 -12.502166 0.00010629665 0.00010323334 0.00018470845 3.0948156e-05 -12.502166 0 Loop time of 0.779153 on 1 procs for 329 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5021556139 -12.5021663803 -12.5021663803 Force two-norm initial, final = 0.0153278 7.86192e-07 Force max component initial, final = 0.0136265 6.04931e-07 Final line search alpha, max atom move = 1 6.04931e-07 Iterations, force evaluations = 329 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73769 | 0.73769 | 0.73769 | 0.0 | 94.68 Neigh | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 0.24 Comm | 0.0088966 | 0.0088966 | 0.0088966 | 0.0 | 1.14 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.05 Other | | 0.03024 | | | 3.88 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 947769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947769 -12.502196 -12.502196 -0.16795649 0.19589501 -0.15689561 -0.54286885 -12.502196 0 947800 -12.502196 -12.502196 0.0015003183 0.0069096129 -0.0051862107 0.0027775526 -12.502196 0 947900 -12.502196 -12.502196 9.2143035e-05 1.862348e-05 0.00035408548 -9.6279858e-05 -12.502196 0 948000 -12.502196 -12.502196 0.00021687547 -0.00020489402 0.0016154678 -0.00075994732 -12.502196 0 948100 -12.502196 -12.502196 -1.9175895e-07 1.1082524e-07 9.5287706e-07 -1.6389791e-06 -12.502196 0 948200 -12.502196 -12.502196 -2.2166445e-08 -1.7848746e-08 1.6497418e-09 -5.030033e-08 -12.502196 0 948255 -12.502196 -12.502196 -2.2745385e-09 -5.3182548e-09 1.8245722e-09 -3.329933e-09 -12.502196 0 Loop time of 1.12894 on 1 procs for 486 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 = -12.5021955928 -12.5021958226 -12.5021958226 Force two-norm initial, final = 0.00200462 2.5202e-11 Force max component initial, final = 0.00177794 1.74175e-11 Final line search alpha, max atom move = 0.5 8.70876e-12 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 1.14 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.05 Other | | 0.04412 | | | 3.91 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 948255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948255 -12.503343 -12.503343 -2.275695 1.4639931 -2.2578282 -6.0332499 -12.503343 0 948300 -12.503363 -12.503363 -0.026628261 0.025555616 0.085188901 -0.1906293 -12.503363 0 948400 -12.503364 -12.503364 0.0051248798 0.0060438043 0.017581355 -0.0082505202 -12.503364 0 948500 -12.503364 -12.503364 2.4498264e-05 0.00028396581 0.00026867891 -0.00047914993 -12.503364 0 948600 -12.503364 -12.503364 -9.8145682e-05 -8.8488046e-05 -2.778238e-05 -0.00017816662 -12.503364 0 948633 -12.503364 -12.503364 -4.0997848e-06 -1.3260639e-07 -5.1329469e-06 -7.033801e-06 -12.503364 0 Loop time of 0.886554 on 1 procs for 378 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5033426918 -12.5033636342 -12.5033636342 Force two-norm initial, final = 0.0219511 1.04703e-07 Force max component initial, final = 0.0197592 2.3267e-08 Final line search alpha, max atom move = 0.5 1.16335e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8395 | 0.8395 | 0.8395 | 0.0 | 94.69 Neigh | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.23 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 1.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.05 Other | | 0.0342 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 948633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948633 -12.50561 -12.50561 -2.5945985 3.8294444 -2.9929667 -8.6202731 -12.50561 0 948700 -12.505664 -12.505664 0.056118637 -0.23826069 0.13571804 0.27089856 -12.505664 0 948800 -12.505665 -12.505665 0.017637283 0.017413314 0.029598419 0.0059001157 -12.505665 0 948900 -12.505665 -12.505665 -0.0036874457 -0.020489472 0.011694391 -0.0022672562 -12.505665 0 949000 -12.505665 -12.505665 0.00011352124 0.00011077498 0.00011357692 0.00011621181 -12.505665 0 949100 -12.505665 -12.505665 4.969167e-05 0.00013777344 -6.8013717e-05 7.9315289e-05 -12.505665 0 949200 -12.505665 -12.505665 -1.9665101e-05 -1.6405352e-05 -3.9570261e-05 -3.0196907e-06 -12.505665 0 949300 -12.505665 -12.505665 -1.7518218e-05 2.654787e-05 -4.9516534e-05 -2.9585991e-05 -12.505665 0 949400 -12.505665 -12.505665 -1.3510164e-06 -7.5107664e-07 -2.0123492e-06 -1.2896235e-06 -12.505665 0 949427 -12.505665 -12.505665 -1.5795965e-09 7.4620227e-08 -3.4247715e-07 2.6311813e-07 -12.505665 0 Loop time of 1.91961 on 1 procs for 794 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5056097001 -12.5056651279 -12.5056651279 Force two-norm initial, final = 0.0330318 3.0729e-09 Force max component initial, final = 0.0282296 1.12146e-09 Final line search alpha, max atom move = 0.5 5.60729e-10 Iterations, force evaluations = 794 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8229 | 1.8229 | 1.8229 | 0.0 | 94.96 Neigh | 0.0025291 | 0.0025291 | 0.0025291 | 0.0 | 0.13 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 1.15 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.07101 | | | 3.70 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 949427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949427 -12.508844 -12.508844 -4.3551517 4.51175 -5.0840693 -12.493136 -12.508844 0 949500 -12.508958 -12.508958 0.20131673 0.54754783 0.35145945 -0.29505708 -12.508958 0 949600 -12.508959 -12.508959 0.011396268 0.017565102 -0.0017749071 0.018398609 -12.508959 0 949700 -12.508959 -12.508959 -0.0017235411 0.00100108 -0.0048618463 -0.001309857 -12.508959 0 949800 -12.508959 -12.508959 -0.0022081277 -0.0016107767 -0.0026021948 -0.0024114115 -12.508959 0 949900 -12.508959 -12.508959 -0.00071594115 0.0012571762 -0.0027446133 -0.00066038631 -12.508959 0 949936 -12.508959 -12.508959 -0.0014909334 -0.0023795998 -0.00051609994 -0.0015771005 -12.508959 0 Loop time of 1.18226 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 = -12.5088439822 -12.5089586297 -12.5089586297 Force two-norm initial, final = 0.0474431 9.60985e-06 Force max component initial, final = 0.0409085 7.79009e-06 Final line search alpha, max atom move = 1 7.79009e-06 Iterations, force evaluations = 509 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 94.37 Neigh | 0.0062857 | 0.0062857 | 0.0062857 | 0.0 | 0.53 Comm | 0.014415 | 0.014415 | 0.014415 | 0.0 | 1.22 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.04513 | | | 3.82 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 949936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949936 -12.512865 -12.512865 -6.7722511 4.6166372 -7.8292996 -17.104091 -12.512865 0 950000 -12.513054 -12.513054 -0.40936538 -0.26677983 -1.2400965 0.27878022 -12.513054 0 950100 -12.513058 -12.513058 -0.022777918 -0.092507534 -0.063053658 0.087227436 -12.513058 0 950200 -12.513058 -12.513058 -0.14558537 -0.16176078 -0.11888483 -0.15611051 -12.513058 0 950300 -12.513058 -12.513058 0.042373679 0.097709859 0.00014835266 0.029262825 -12.513058 0 950400 -12.513058 -12.513058 0.00016961181 0.010365062 -0.011375201 0.0015189737 -12.513058 0 950500 -12.513058 -12.513058 -0.0053311658 -0.00070243624 -0.010089321 -0.0052017398 -12.513058 0 950600 -12.513058 -12.513058 -0.00033472887 -0.0004262968 -0.00015061639 -0.0004272734 -12.513058 0 950700 -12.513058 -12.513058 -9.5845803e-06 1.8964714e-05 -4.4416143e-05 -3.3023122e-06 -12.513058 0 950800 -12.513058 -12.513058 -2.7181901e-06 -4.815279e-06 -3.0855283e-06 -2.5376309e-07 -12.513058 0 950900 -12.513058 -12.513058 -7.1518173e-06 2.1548689e-06 -1.8148427e-05 -5.4618936e-06 -12.513058 0 951000 -12.513058 -12.513058 -6.3703223e-06 -6.3169281e-06 -9.1193749e-06 -3.674664e-06 -12.513058 0 951003 -12.513058 -12.513058 -9.4440712e-09 1.8410407e-08 4.0650513e-08 -8.7393133e-08 -12.513058 0 Loop time of 2.52262 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5128654657 -12.5130584611 -12.5130584611 Force two-norm initial, final = 0.0644126 2.56487e-09 Force max component initial, final = 0.0559983 5.77974e-10 Final line search alpha, max atom move = 0.5 2.88987e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3841 | 2.3841 | 2.3841 | 0.0 | 94.51 Neigh | 0.010728 | 0.010728 | 0.010728 | 0.0 | 0.43 Comm | 0.030558 | 0.030558 | 0.030558 | 0.0 | 1.21 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.05 Other | | 0.0958 | | | 3.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951003 -12.517313 -12.517313 -7.2339675 5.1958002 -8.5810827 -18.31662 -12.517313 0 951100 -12.517533 -12.517533 0.84955778 0.97303565 0.66457279 0.91106491 -12.517533 0 951200 -12.517537 -12.517537 -0.22289487 -0.17072152 -0.13788992 -0.36007316 -12.517537 0 951300 -12.517537 -12.517537 0.12236613 0.30640088 0.10550432 -0.044806802 -12.517537 0 951400 -12.517538 -12.517538 -0.0019585556 0.00099428647 5.8328108e-05 -0.0069282814 -12.517538 0 951500 -12.517538 -12.517538 -0.00057085807 -0.00077290655 -0.00039264213 -0.00054702553 -12.517538 0 951564 -12.517538 -12.517538 5.8790571e-05 6.2175322e-06 0.00010932328 6.0830898e-05 -12.517538 0 Loop time of 1.31604 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5173131059 -12.5175383123 -12.5175383123 Force two-norm initial, final = 0.069437 4.77836e-07 Force max component initial, final = 0.059954 3.57782e-07 Final line search alpha, max atom move = 1 3.57782e-07 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 94.24 Neigh | 0.0082493 | 0.0082493 | 0.0082493 | 0.0 | 0.63 Comm | 0.015715 | 0.015715 | 0.015715 | 0.0 | 1.19 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.04 Other | | 0.05111 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951564 -12.521492 -12.521492 -6.0413931 7.8326027 -9.8746055 -16.082177 -12.521492 0 951600 -12.521669 -12.521669 -0.10797926 0.012344549 -0.32585581 -0.010426511 -12.521669 0 951700 -12.521673 -12.521673 -0.28524121 -0.041148635 -0.40091544 -0.41365956 -12.521673 0 951800 -12.521674 -12.521674 0.085163982 0.25919493 -0.17221952 0.16851653 -12.521674 0 951900 -12.521676 -12.521676 0.032249254 -0.041000381 0.261455 -0.12370686 -12.521676 0 952000 -12.521678 -12.521678 -0.006277792 -0.027078356 0.042341296 -0.034096316 -12.521678 0 952100 -12.521678 -12.521678 -0.00086994338 -0.0068678187 0.053498837 -0.049240848 -12.521678 0 952200 -12.521678 -12.521678 0.050249768 0.06869332 0.033023391 0.049032593 -12.521678 0 952300 -12.521678 -12.521678 -0.0031504776 -0.0012373271 -0.014890619 0.0066765132 -12.521678 0 952400 -12.521678 -12.521678 0.00056796775 0.0010086189 0.00035212016 0.00034316418 -12.521678 0 952500 -12.521678 -12.521678 -1.2914298e-06 -1.0914679e-06 -1.7785563e-06 -1.0042652e-06 -12.521678 0 952600 -12.521678 -12.521678 1.0622263e-10 -1.7836982e-10 3.6713146e-12 4.933664e-10 -12.521678 0 952700 -12.521678 -12.521678 -2.1307069e-10 -6.3999326e-11 -5.1402248e-11 -5.2381051e-10 -12.521678 0 952713 -12.521678 -12.521678 2.8364336e-10 2.8423156e-10 2.5958189e-10 3.0711662e-10 -12.521678 0 Loop time of 2.63641 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5214915259 -12.5216781755 -12.5216781755 Force two-norm initial, final = 0.0677961 1.8058e-12 Force max component initial, final = 0.0526272 1.00506e-12 Final line search alpha, max atom move = 1 1.00506e-12 Iterations, force evaluations = 1149 2297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4961 | 2.4961 | 2.4961 | 0.0 | 94.68 Neigh | 0.0060542 | 0.0060542 | 0.0060542 | 0.0 | 0.23 Comm | 0.030643 | 0.030643 | 0.030643 | 0.0 | 1.16 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.05 Other | | 0.1021 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 952713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952713 -12.524404 -12.524404 -4.4734713 8.4308969 -10.675297 -11.176014 -12.524404 0 952800 -12.524494 -12.524494 0.10696806 0.70373528 -0.34852524 -0.034305864 -12.524494 0 952900 -12.524498 -12.524498 0.27346861 0.38445362 0.33830247 0.097649748 -12.524498 0 953000 -12.524498 -12.524498 -0.061389903 -0.019707709 -0.059507893 -0.10495411 -12.524498 0 953100 -12.524498 -12.524498 -0.016638245 -0.020749252 0.0736673 -0.10283278 -12.524498 0 953200 -12.524498 -12.524498 0.011797236 0.012085016 0.026187362 -0.002880669 -12.524498 0 953294 -12.524498 -12.524498 2.2139928e-05 3.4984641e-05 -0.00010121324 0.00013264839 -12.524498 0 Loop time of 1.42031 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5244041036 -12.5244984262 -12.5244984262 Force two-norm initial, final = 0.0581312 6.74845e-07 Force max component initial, final = 0.0365649 4.34004e-07 Final line search alpha, max atom move = 1 4.34004e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.34 | 1.34 | 1.34 | 0.0 | 94.35 Neigh | 0.0079589 | 0.0079589 | 0.0079589 | 0.0 | 0.56 Comm | 0.016656 | 0.016656 | 0.016656 | 0.0 | 1.17 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.04 Other | | 0.05496 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 953294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953294 -12.524863 -12.524863 -0.18912373 10.843421 -10.044292 -1.3665 -12.524863 0 953300 -12.524872 -12.524872 0.054829286 0.15964987 -0.08352991 0.088367894 -12.524872 0 953400 -12.524873 -12.524873 0.018928985 0.017533373 0.029066844 0.010186738 -12.524873 0 953500 -12.524873 -12.524873 -0.0017823983 0.0057820592 -0.0024700498 -0.0086592043 -12.524873 0 953600 -12.524873 -12.524873 -0.00060728457 -0.00015922833 -0.001038299 -0.00062432635 -12.524873 0 953700 -12.524873 -12.524873 0.00097444233 0.00085304047 0.0018832586 0.00018702793 -12.524873 0 953794 -12.524873 -12.524873 -0.00017065415 -0.00093930544 0.0012235036 -0.00079616056 -12.524873 0 Loop time of 1.14002 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 = -12.524862658 -12.5248727436 -12.5248727436 Force two-norm initial, final = 0.0485671 5.68966e-06 Force max component initial, final = 0.0354716 4.00335e-06 Final line search alpha, max atom move = 1 4.00335e-06 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013189 | 0.013189 | 0.013189 | 0.0 | 1.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.04444 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 953794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953794 -12.521788 -12.521788 4.6400404 11.291598 -9.8102732 12.438796 -12.521788 0 953800 -12.521865 -12.521865 1.4452417 2.6616726 0.30920999 1.3648426 -12.521865 0 953900 -12.521895 -12.521895 0.1799475 0.48717412 0.40695148 -0.3542831 -12.521895 0 954000 -12.521896 -12.521896 -0.030073949 -0.073757275 -0.11373359 0.097269015 -12.521896 0 954100 -12.521896 -12.521896 0.018635197 0.045851483 0.039064251 -0.029010144 -12.521896 0 954200 -12.521896 -12.521896 -0.014300448 -0.0011858598 -0.015388099 -0.026327385 -12.521896 0 954300 -12.521896 -12.521896 -0.0023067381 -0.012742681 0.0010943818 0.0047280852 -12.521896 0 954400 -12.521896 -12.521896 -0.0036330605 -0.0067827224 -0.0076037665 0.0034873074 -12.521896 0 954500 -12.521896 -12.521896 -0.012753479 -0.017040538 -0.011681717 -0.0095381813 -12.521896 0 954600 -12.521896 -12.521896 -0.00019732286 -0.00016774865 -0.000304539 -0.00011968092 -12.521896 0 954700 -12.521896 -12.521896 -3.5267804e-06 -1.0413945e-05 -8.1814837e-06 8.0150877e-06 -12.521896 0 954800 -12.521896 -12.521896 3.0338633e-08 -3.2167081e-08 1.7656885e-08 1.0552609e-07 -12.521896 0 954900 -12.521896 -12.521896 -9.8736493e-08 -8.1780288e-08 -1.4737058e-07 -6.7058611e-08 -12.521896 0 954929 -12.521896 -12.521896 6.0516901e-08 -1.0902961e-08 2.1613474e-07 -2.3681072e-08 -12.521896 0 Loop time of 2.90712 on 1 procs for 1135 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5217875581 -12.5218957838 -12.5218957838 Force two-norm initial, final = 0.0642416 7.14713e-10 Force max component initial, final = 0.0406902 7.07309e-10 Final line search alpha, max atom move = 1 7.07309e-10 Iterations, force evaluations = 1135 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7422 | 2.7422 | 2.7422 | 0.0 | 94.33 Neigh | 0.0037839 | 0.0037839 | 0.0037839 | 0.0 | 0.13 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 1.05 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.04 Other | | 0.1291 | | | 4.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 954929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954929 -12.514958 -12.514958 10.386557 10.848297 -8.0065034 28.317876 -12.514958 0 955000 -12.51543 -12.51543 0.31731577 -1.489971 1.9973504 0.44456791 -12.51543 0 955100 -12.515451 -12.515451 0.15844464 0.20614553 0.097993202 0.17119519 -12.515451 0 955200 -12.515452 -12.515452 0.14148806 0.11850328 0.1095946 0.1963663 -12.515452 0 955300 -12.515452 -12.515452 0.016054262 -0.0021568913 0.041243241 0.0090764349 -12.515452 0 955400 -12.515452 -12.515452 -0.040918578 -0.068963776 -0.010481712 -0.043310244 -12.515452 0 955500 -12.515452 -12.515452 0.0049306142 0.012205086 -0.0035582528 0.0061450094 -12.515452 0 955600 -12.515452 -12.515452 0.0011605078 -0.0065862795 0.0030096787 0.0070581243 -12.515452 0 955700 -12.515452 -12.515452 0.0001722367 0.00039874669 0.0002821696 -0.0001642062 -12.515452 0 955800 -12.515452 -12.515452 0.00038893475 0.00030645162 0.0011199244 -0.00025957177 -12.515452 0 955900 -12.515452 -12.515452 1.0990102e-05 -8.5695442e-06 1.4176717e-05 2.7363132e-05 -12.515452 0 955986 -12.515452 -12.515452 -1.5845971e-09 -1.2454427e-08 1.4826467e-08 -7.1258311e-09 -12.515452 0 Loop time of 2.48891 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5149582034 -12.5154522127 -12.5154522127 Force two-norm initial, final = 0.104523 1.89045e-09 Force max component initial, final = 0.0926475 4.05015e-10 Final line search alpha, max atom move = 0.5 2.02507e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3473 | 2.3473 | 2.3473 | 0.0 | 94.31 Neigh | 0.016007 | 0.016007 | 0.016007 | 0.0 | 0.64 Comm | 0.029057 | 0.029057 | 0.029057 | 0.0 | 1.17 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.05 Other | | 0.09514 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 955986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955986 -12.505333 -12.505333 16.2269 10.557954 -5.1957038 43.31845 -12.505333 0 956000 -12.506183 -12.506183 3.4269225 3.1828362 3.6279319 3.4699994 -12.506183 0 956100 -12.506387 -12.506387 -0.025927639 -0.29354401 0.12692563 0.088835466 -12.506387 0 956200 -12.506388 -12.506388 -0.014208951 -0.033365732 -0.012015218 0.0027540975 -12.506388 0 956300 -12.506388 -12.506388 -0.028695723 -0.024558308 -0.04578708 -0.015741781 -12.506388 0 956400 -12.506389 -12.506389 -0.0023476238 -0.00093620616 -0.0077503312 0.0016436661 -12.506389 0 956500 -12.506389 -12.506389 0.011846531 0.0013808969 0.029436506 0.0047221897 -12.506389 0 956600 -12.506389 -12.506389 -0.001429247 -0.0013793364 -0.001597626 -0.0013107785 -12.506389 0 956700 -12.506389 -12.506389 -0.00039436314 -0.0016620966 0.00087871461 -0.00039970744 -12.506389 0 956800 -12.506389 -12.506389 9.2533371e-06 -2.0634479e-06 3.8627209e-05 -8.8037497e-06 -12.506389 0 956879 -12.506389 -12.506389 7.7042734e-06 3.8587778e-06 8.0236662e-06 1.1230376e-05 -12.506389 0 Loop time of 2.80366 on 1 procs for 893 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 = -12.5053332061 -12.5063885915 -12.5063885915 Force two-norm initial, final = 0.149868 4.7424e-08 Force max component initial, final = 0.141769 3.67503e-08 Final line search alpha, max atom move = 1 3.67503e-08 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6173 | 2.6173 | 2.6173 | 0.0 | 93.35 Neigh | 0.011434 | 0.011434 | 0.011434 | 0.0 | 0.41 Comm | 0.073229 | 0.073229 | 0.073229 | 0.0 | 2.61 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Other | | 0.1006 | | | 3.59 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: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 956879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956879 -12.494524 -12.494524 18.693998 6.9665688 -3.04878 52.164205 -12.494524 0 956900 -12.495793 -12.495793 -2.1488947 -4.6876621 -1.1058896 -0.65313227 -12.495793 0 957000 -12.495981 -12.495981 -0.00089768073 -0.0035121323 -0.005441175 0.0062602651 -12.495981 0 957100 -12.495981 -12.495981 -0.067273857 -0.036672285 -0.061749016 -0.10340027 -12.495981 0 957200 -12.495982 -12.495982 -0.010898794 -0.0096235526 -0.032787624 0.0097147933 -12.495982 0 957300 -12.495982 -12.495982 -0.0047673701 0.0020310542 -0.00040527761 -0.015927887 -12.495982 0 957400 -12.495982 -12.495982 -0.00054728789 0.0011953854 -0.0027776126 -5.9636438e-05 -12.495982 0 957500 -12.495982 -12.495982 -2.4541062e-05 1.9436062e-06 -0.00012150066 4.5933862e-05 -12.495982 0 957600 -12.495982 -12.495982 2.0399188e-06 3.8745104e-06 2.0493123e-06 1.9593361e-07 -12.495982 0 957666 -12.495982 -12.495982 -1.0603406e-08 -1.5946195e-08 -1.9420579e-08 3.5565568e-09 -12.495982 0 Loop time of 1.98195 on 1 procs for 787 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 = -12.4945235888 -12.4959817724 -12.4959817724 Force two-norm initial, final = 0.176179 1.27826e-10 Force max component initial, final = 0.170804 6.36282e-11 Final line search alpha, max atom move = 1 6.36282e-11 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8548 | 1.8548 | 1.8548 | 0.0 | 93.58 Neigh | 0.014703 | 0.014703 | 0.014703 | 0.0 | 0.74 Comm | 0.020042 | 0.020042 | 0.020042 | 0.0 | 1.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.09143 | | | 4.61 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 957666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957666 -12.483718 -12.483718 18.160836 3.2471144 -2.6236564 53.85905 -12.483718 0 957700 -12.485168 -12.485168 6.0628795 1.4969051 9.4446159 7.2471175 -12.485168 0 957800 -12.485279 -12.485279 0.23307589 0.22618174 0.23147918 0.24156675 -12.485279 0 957900 -12.485284 -12.485284 0.31865592 0.140981 0.34000009 0.47498666 -12.485284 0 958000 -12.485284 -12.485284 -0.054416698 0.038589766 -0.13858983 -0.063250028 -12.485284 0 958100 -12.485284 -12.485284 -0.01910581 -0.11109744 0.093472009 -0.039692001 -12.485284 0 958200 -12.485285 -12.485285 0.026574606 0.047102522 0.031711655 0.00090964129 -12.485285 0 958300 -12.485285 -12.485285 0.00046346433 0.010846366 -0.0030549555 -0.0064010174 -12.485285 0 958400 -12.485285 -12.485285 -0.0018478154 -0.0049223147 0.0013652622 -0.0019863938 -12.485285 0 958500 -12.485285 -12.485285 0.013606484 0.0051238811 0.020129776 0.015565795 -12.485285 0 958600 -12.485285 -12.485285 -0.00021939754 -0.00040497772 -3.0046836e-05 -0.00022316808 -12.485285 0 958657 -12.485285 -12.485285 0.00039537223 0.00033351581 0.00038557225 0.00046702862 -12.485285 0 Loop time of 2.03623 on 1 procs for 991 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 = -12.4837177803 -12.485284632 -12.485284632 Force two-norm initial, final = 0.180766 2.29828e-06 Force max component initial, final = 0.176457 1.53e-06 Final line search alpha, max atom move = 1 1.53e-06 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8983 | 1.8983 | 1.8983 | 0.0 | 93.23 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 1.15 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 1.25 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.05 Other | | 0.08797 | | | 4.32 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 958657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958657 -12.473668 -12.473668 17.132087 0.30077739 -1.7860185 52.881501 -12.473668 0 958700 -12.475066 -12.475066 -1.5737393 -3.8719143 -0.98562347 0.1363199 -12.475066 0 958800 -12.475133 -12.475133 -0.0043514943 -0.011393383 0.0032209256 -0.0048820251 -12.475133 0 958900 -12.475133 -12.475133 0.086524685 0.015226052 0.11971911 0.12462889 -12.475133 0 959000 -12.475133 -12.475133 -0.0034775772 -0.032172863 -0.03295499 0.054695122 -12.475133 0 959100 -12.475133 -12.475133 -0.00067106903 -0.00052903619 -0.00094392039 -0.0005402505 -12.475133 0 959200 -12.475133 -12.475133 -4.1560194e-05 -0.00011292921 -2.168323e-05 9.9318621e-06 -12.475133 0 959289 -12.475133 -12.475133 5.8156586e-05 -4.586957e-05 -3.3685146e-05 0.00025402447 -12.475133 0 Loop time of 1.34115 on 1 procs for 632 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 = -12.4736677316 -12.4751331565 -12.4751331565 Force two-norm initial, final = 0.177064 8.577e-07 Force max component initial, final = 0.173366 8.3272e-07 Final line search alpha, max atom move = 1 8.3272e-07 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 93.55 Neigh | 0.017882 | 0.017882 | 0.017882 | 0.0 | 1.33 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 1.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.05 Other | | 0.051 | | | 3.80 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 959289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959289 -12.46467 -12.46467 16.337281 0.31895151 -1.1439239 49.836817 -12.46467 0 959300 -12.465724 -12.465724 -1.3859196 2.9525167 -6.610764 -0.49951162 -12.465724 0 959400 -12.465974 -12.465974 0.48561497 0.10981974 0.9061712 0.44085397 -12.465974 0 959500 -12.465979 -12.465979 0.086036372 0.0079997087 0.031985748 0.21812366 -12.465979 0 959600 -12.465979 -12.465979 0.037063403 0.032230797 0.0093603435 0.06959907 -12.465979 0 959700 -12.465979 -12.465979 0.042827986 0.035456279 0.076229352 0.016798326 -12.465979 0 959800 -12.465979 -12.465979 -0.0057087945 -0.0072977439 -0.00845925 -0.0013693898 -12.465979 0 959900 -12.465979 -12.465979 0.0062128659 0.0089764382 0.0049042015 0.004757958 -12.465979 0 960000 -12.465979 -12.465979 2.9951896e-05 -0.002156558 -0.0027881807 0.0050345944 -12.465979 0 960100 -12.465979 -12.465979 0.0026518302 0.0054348191 0.0010242404 0.0014964311 -12.465979 0 960200 -12.465979 -12.465979 5.4134438e-05 -3.5471416e-05 0.00016640415 3.1470583e-05 -12.465979 0 960300 -12.465979 -12.465979 4.1551597e-06 -3.6836725e-07 1.3189648e-05 -3.5580185e-07 -12.465979 0 960347 -12.465979 -12.465979 9.7599894e-07 7.8359598e-07 3.2200374e-07 1.8223971e-06 -12.465979 0 Loop time of 2.50055 on 1 procs for 1058 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4646700963 -12.4659789543 -12.4659789543 Force two-norm initial, final = 0.166813 1.24413e-08 Force max component initial, final = 0.163481 5.9779e-09 Final line search alpha, max atom move = 1 5.9779e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3438 | 2.3438 | 2.3438 | 0.0 | 93.73 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 0.69 Comm | 0.037265 | 0.037265 | 0.037265 | 0.0 | 1.49 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.101 | | | 4.04 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 960347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960347 -12.456889 -12.456889 14.075553 -1.7445643 -0.68099584 44.652219 -12.456889 0 960400 -12.45789 -12.45789 -0.31668707 -0.22978913 0.51163325 -1.2319053 -12.45789 0 960500 -12.457913 -12.457913 0.240581 0.27225989 -0.27467255 0.72415567 -12.457913 0 960600 -12.457918 -12.457918 0.31722202 0.28143579 0.39397629 0.27625399 -12.457918 0 960700 -12.45792 -12.45792 0.56579504 -0.96815805 1.1502761 1.515267 -12.45792 0 960800 -12.457922 -12.457922 -0.088611449 -0.048219781 -0.1190362 -0.098578366 -12.457922 0 960900 -12.457922 -12.457922 -0.031111649 -0.016125139 -0.047926923 -0.029282885 -12.457922 0 961000 -12.457922 -12.457922 -0.02305466 -0.024846485 -0.05877615 0.014458655 -12.457922 0 961100 -12.457922 -12.457922 0.0063318094 0.016482656 0.0086642554 -0.0061514837 -12.457922 0 961200 -12.457922 -12.457922 0.00087055074 0.0025245541 -0.0016116654 0.0016987635 -12.457922 0 961300 -12.457922 -12.457922 -0.00015765901 -0.0036356477 -0.00033949192 0.0035021626 -12.457922 0 961400 -12.457922 -12.457922 0.0010345416 0.0012956965 0.0013936355 0.00041429271 -12.457922 0 961500 -12.457922 -12.457922 6.2377155e-06 -6.473565e-07 -6.1083335e-06 2.5468837e-05 -12.457922 0 961600 -12.457922 -12.457922 -8.5861916e-06 -1.4288799e-05 -9.9685719e-06 -1.5012038e-06 -12.457922 0 961700 -12.457922 -12.457922 -1.0723455e-06 -8.5476639e-07 6.0888823e-08 -2.423159e-06 -12.457922 0 961788 -12.457922 -12.457922 5.5680974e-08 1.1947071e-07 1.5525188e-08 3.2047022e-08 -12.457922 0 Loop time of 3.06016 on 1 procs for 1441 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 = -12.4568887779 -12.457922112 -12.457922112 Force two-norm initial, final = 0.149555 4.22652e-10 Force max component initial, final = 0.146564 3.9239e-10 Final line search alpha, max atom move = 1 3.9239e-10 Iterations, force evaluations = 1441 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8915 | 2.8915 | 2.8915 | 0.0 | 94.49 Neigh | 0.015691 | 0.015691 | 0.015691 | 0.0 | 0.51 Comm | 0.03614 | 0.03614 | 0.03614 | 0.0 | 1.18 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.05 Other | | 0.1151 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 961788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961788 -12.458549 -12.458549 -0.34061592 0.43160253 0.73517482 -2.1886251 -12.458549 0 961800 -12.458552 -12.458552 0.033710714 0.14895439 -0.060597796 0.012775554 -12.458552 0 961900 -12.458553 -12.458553 0.027655208 0.065261506 -0.034582846 0.052286963 -12.458553 0 962000 -12.458553 -12.458553 0.00095601669 0.0035792222 -0.00059190513 -0.00011926701 -12.458553 0 962100 -12.458553 -12.458553 0.00021848495 0.00055086723 -8.5912989e-05 0.00019050062 -12.458553 0 962148 -12.458553 -12.458553 -6.1826636e-08 -3.2490019e-06 7.7410932e-06 -4.6775712e-06 -12.458553 0 Loop time of 0.822562 on 1 procs for 360 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4585486764 -12.4585528958 -12.4585528958 Force two-norm initial, final = 0.00793303 7.29594e-08 Force max component initial, final = 0.00718767 2.54219e-08 Final line search alpha, max atom move = 0.5 1.27109e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75642 | 0.75642 | 0.75642 | 0.0 | 91.96 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 3.00 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.05 Other | | 0.04029 | | | 4.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 962148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962148 -12.450826 -12.450826 12.039203 -2.3415635 -0.4129494 38.872123 -12.450826 0 962200 -12.451571 -12.451571 0.28863228 -0.57758603 -0.10243435 1.5459172 -12.451571 0 962300 -12.451611 -12.451611 -0.15107699 0.51860844 0.21418631 -1.1860257 -12.451611 0 962400 -12.451615 -12.451615 0.15005167 0.13550923 0.054523414 0.26012236 -12.451615 0 962500 -12.451615 -12.451615 -0.029265038 -0.088344897 0.028369546 -0.027819762 -12.451615 0 962600 -12.451616 -12.451616 0.0001058229 0.0094667759 0.016061285 -0.025210593 -12.451616 0 962700 -12.451616 -12.451616 -0.0035827958 -0.0036346531 -0.0042644481 -0.0028492861 -12.451616 0 962800 -12.451616 -12.451616 0.0019291719 0.0021096819 0.0017858418 0.0018919919 -12.451616 0 962900 -12.451616 -12.451616 2.3441117e-05 -5.3316374e-05 7.2235924e-05 5.1403801e-05 -12.451616 0 962952 -12.451616 -12.451616 1.0491458e-05 0.00028576084 3.7433223e-05 -0.00029171969 -12.451616 0 Loop time of 1.60967 on 1 procs for 804 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 = -12.4508257228 -12.451615745 -12.451615745 Force two-norm initial, final = 0.130334 1.3504e-06 Force max component initial, final = 0.127657 9.57997e-07 Final line search alpha, max atom move = 1 9.57997e-07 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5175 | 1.5175 | 1.5175 | 0.0 | 94.27 Neigh | 0.009809 | 0.009809 | 0.009809 | 0.0 | 0.61 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 1.21 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.05 Other | | 0.06195 | | | 3.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 962952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962952 -12.445187 -12.445187 10.740648 -1.915357 0.046708119 34.090594 -12.445187 0 963000 -12.445742 -12.445742 -0.59595753 -1.171323 -1.1810016 0.56445205 -12.445742 0 963100 -12.445784 -12.445784 0.1195127 0.094250278 0.11196605 0.15232177 -12.445784 0 963200 -12.445784 -12.445784 0.022577592 0.001044474 0.063157219 0.0035310836 -12.445784 0 963300 -12.445784 -12.445784 -0.0055979942 -0.0048026888 -0.0074914476 -0.0044998463 -12.445784 0 963400 -12.445784 -12.445784 -2.0682877e-05 0.00052549087 -0.00027988054 -0.00030765895 -12.445784 0 963500 -12.445784 -12.445784 -7.6866428e-05 4.1559988e-05 -0.00011584733 -0.00015631194 -12.445784 0 963600 -12.445784 -12.445784 -1.8207423e-05 -1.9979378e-05 -1.7010756e-05 -1.7632135e-05 -12.445784 0 963658 -12.445784 -12.445784 7.6775084e-10 7.272544e-10 3.0019127e-09 -1.4259145e-09 -12.445784 0 Loop time of 1.39135 on 1 procs for 706 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4451866227 -12.4457837857 -12.4457837857 Force two-norm initial, final = 0.114197 1.14917e-09 Force max component initial, final = 0.112008 3.40217e-10 Final line search alpha, max atom move = 0.5 1.70109e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2915 | 1.2915 | 1.2915 | 0.0 | 92.83 Neigh | 0.015972 | 0.015972 | 0.015972 | 0.0 | 1.15 Comm | 0.030203 | 0.030203 | 0.030203 | 0.0 | 2.17 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.05285 | | | 3.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 963658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963658 -12.440583 -12.440583 8.8046948 -1.8962628 0.086285134 28.224062 -12.440583 0 963700 -12.44098 -12.44098 -0.048170002 0.39380458 -0.32272794 -0.21558665 -12.44098 0 963800 -12.440996 -12.440996 0.014338787 0.013194579 0.0073043909 0.02251739 -12.440996 0 963900 -12.440996 -12.440996 0.041027331 0.1058037 -0.0058138538 0.02309215 -12.440996 0 964000 -12.440997 -12.440997 0.0088548376 0.015408963 0.0046904982 0.0064650513 -12.440997 0 964100 -12.440997 -12.440997 0.020819446 0.01963627 0.042194608 0.00062745902 -12.440997 0 964200 -12.440997 -12.440997 0.00065212458 -0.00051106659 -0.00070841626 0.0031758566 -12.440997 0 964300 -12.440997 -12.440997 -4.3368723e-05 -4.2817523e-05 -8.3684508e-05 -3.604139e-06 -12.440997 0 964366 -12.440997 -12.440997 -1.6023148e-05 -1.5750208e-05 -1.5871483e-05 -1.6447753e-05 -12.440997 0 Loop time of 1.42895 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4405828132 -12.4409967054 -12.4409967054 Force two-norm initial, final = 0.0946134 9.24513e-08 Force max component initial, final = 0.0927739 5.40647e-08 Final line search alpha, max atom move = 1 5.40647e-08 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3473 | 1.3473 | 1.3473 | 0.0 | 94.29 Neigh | 0.0089643 | 0.0089643 | 0.0089643 | 0.0 | 0.63 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 1.19 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.05 Other | | 0.05472 | | | 3.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 964366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964366 -12.436931 -12.436931 6.9664011 -1.6997511 0.09043828 22.508516 -12.436931 0 964400 -12.437178 -12.437178 0.37376916 0.2077727 0.24288347 0.67065131 -12.437178 0 964500 -12.437197 -12.437197 0.05214755 0.67465338 0.24352631 -0.76173704 -12.437197 0 964600 -12.437197 -12.437197 0.030146617 0.015873062 0.058770972 0.015795817 -12.437197 0 964700 -12.437197 -12.437197 -0.00073208483 0.0054145929 0.0013990576 -0.009009905 -12.437197 0 964800 -12.437197 -12.437197 0.0068062547 0.010583919 -0.00096873467 0.01080358 -12.437197 0 964900 -12.437197 -12.437197 -0.0086323985 -0.0095920464 -0.0049679253 -0.011337224 -12.437197 0 965000 -12.437197 -12.437197 0.0086922141 0.0063868872 0.0088407772 0.010848978 -12.437197 0 965100 -12.437197 -12.437197 0.0015665196 -0.00029719181 -0.00064140827 0.0056381588 -12.437197 0 965200 -12.437197 -12.437197 6.5533421e-05 0.00097745138 0.00092780695 -0.0017086581 -12.437197 0 965300 -12.437197 -12.437197 -8.9124409e-05 -0.0001903164 -0.00016619795 8.914112e-05 -12.437197 0 965400 -12.437197 -12.437197 2.1524853e-05 2.8649477e-05 2.5898508e-05 1.0026575e-05 -12.437197 0 965423 -12.437197 -12.437197 -3.5426473e-08 -5.4311996e-08 -2.4990541e-08 -2.697688e-08 -12.437197 0 Loop time of 2.22414 on 1 procs for 1057 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4369305 -12.4371972532 -12.4371972532 Force two-norm initial, final = 0.0755018 9.1174e-09 Force max component initial, final = 0.0740141 1.91327e-09 Final line search alpha, max atom move = 0.5 9.56633e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1072 | 2.1072 | 2.1072 | 0.0 | 94.74 Neigh | 0.0058701 | 0.0058701 | 0.0058701 | 0.0 | 0.26 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 1.16 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.05 Other | | 0.08412 | | | 3.78 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 965423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965423 -12.434176 -12.434176 5.2303919 -1.3851897 0.074872284 17.001493 -12.434176 0 965500 -12.434328 -12.434328 0.0037668701 0.11445467 -0.14041798 0.037263926 -12.434328 0 965600 -12.43433 -12.43433 -0.01438288 -0.014371398 -0.028132874 -0.000644369 -12.43433 0 965700 -12.43433 -12.43433 -0.00020050814 -0.0023397924 0.015726238 -0.01398797 -12.43433 0 965800 -12.43433 -12.43433 0.01336474 0.014340286 0.017855391 0.0078985442 -12.43433 0 965900 -12.43433 -12.43433 -0.0012967312 -0.004187756 -0.0026816536 0.002979216 -12.43433 0 966000 -12.43433 -12.43433 -0.00030202329 0.0001807112 9.9395208e-05 -0.0011861763 -12.43433 0 966100 -12.43433 -12.43433 0.00023015548 0.00024164338 0.00021740287 0.0002314202 -12.43433 0 966200 -12.43433 -12.43433 1.9541612e-05 3.3362731e-05 2.8642114e-05 -3.3800094e-06 -12.43433 0 966300 -12.43433 -12.43433 -1.6123937e-06 -4.4316591e-07 1.3147955e-06 -5.7088108e-06 -12.43433 0 966326 -12.43433 -12.43433 9.0760403e-08 1.0691525e-06 1.9788288e-06 -2.7757001e-06 -12.43433 0 Loop time of 1.87222 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4341758328 -12.4343302966 -12.4343302966 Force two-norm initial, final = 0.0570585 1.17819e-08 Force max component initial, final = 0.0559225 9.13007e-09 Final line search alpha, max atom move = 1 9.13007e-09 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7705 | 1.7705 | 1.7705 | 0.0 | 94.57 Neigh | 0.0051057 | 0.0051057 | 0.0051057 | 0.0 | 0.27 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 1.20 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.05 Other | | 0.07301 | | | 3.90 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 966326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966326 -12.432275 -12.432275 3.5881439 -0.99713611 0.048748795 11.712819 -12.432275 0 966400 -12.432349 -12.432349 -0.72594157 -1.1426595 -0.40031567 -0.6348495 -12.432349 0 966500 -12.43235 -12.43235 0.041381087 0.037641955 0.038506173 0.047995133 -12.43235 0 966600 -12.43235 -12.43235 -0.0010177983 -0.018972275 0.019413537 -0.0034946576 -12.43235 0 966700 -12.43235 -12.43235 -0.0035327215 -0.017587054 0.033437755 -0.026448865 -12.43235 0 966800 -12.43235 -12.43235 -2.6954112e-05 0.0013308135 -0.00041998607 -0.00099168975 -12.43235 0 966900 -12.43235 -12.43235 0.0020714734 4.1921751e-05 0.0089546417 -0.0027821433 -12.43235 0 966946 -12.43235 -12.43235 -0.00016755708 -0.0015271761 -0.00010562873 0.0011301336 -12.43235 0 Loop time of 1.20793 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 = -12.4322752046 -12.4323496978 -12.4323496978 Force two-norm initial, final = 0.0393227 6.28685e-06 Force max component initial, final = 0.0385356 5.02535e-06 Final line search alpha, max atom move = 1 5.02535e-06 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 94.34 Neigh | 0.0050423 | 0.0050423 | 0.0050423 | 0.0 | 0.42 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 1.22 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.04787 | | | 3.96 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 966946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966946 -12.431197 -12.431197 2.0249707 -0.57089097 0.017299494 6.6285035 -12.431197 0 967000 -12.431221 -12.431221 0.52776955 0.15646461 0.65289771 0.77394633 -12.431221 0 967100 -12.431222 -12.431222 -0.01754757 -0.012508069 -0.018950972 -0.021183668 -12.431222 0 967200 -12.431222 -12.431222 0.0014481594 0.0024441075 0.0026474526 -0.00074708197 -12.431222 0 967300 -12.431222 -12.431222 -2.6485533e-07 -5.256294e-07 6.4642934e-07 -9.1536593e-07 -12.431222 0 967301 -12.431222 -12.431222 -2.6485533e-07 -5.256294e-07 6.4642934e-07 -9.1536593e-07 -12.431222 0 Loop time of 0.723269 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4311974156 -12.4312216672 -12.4312216672 Force two-norm initial, final = 0.022256 9.75407e-08 Force max component initial, final = 0.0218116 2.06883e-08 Final line search alpha, max atom move = 0.5 1.03441e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68351 | 0.68351 | 0.68351 | 0.0 | 94.50 Neigh | 0.0022564 | 0.0022564 | 0.0022564 | 0.0 | 0.31 Comm | 0.0086522 | 0.0086522 | 0.0086522 | 0.0 | 1.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.05 Other | | 0.02843 | | | 3.93 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 967301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967301 -12.430925 -12.430925 0.52452344 -0.12832077 -0.016049856 1.717941 -12.430925 0 967400 -12.430926 -12.430926 -0.00029258172 -0.00470906 0.0010334633 0.0027978514 -12.430926 0 967500 -12.430926 -12.430926 -8.7837849e-05 -0.00012056653 -0.00031584242 0.0001728954 -12.430926 0 967559 -12.430926 -12.430926 2.422933e-05 -7.9719699e-06 6.6017116e-05 1.4642845e-05 -12.430926 0 Loop time of 0.561441 on 1 procs for 258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4309246294 -12.4309262886 -12.4309262886 Force two-norm initial, final = 0.00576351 3.31667e-07 Force max component initial, final = 0.00565356 2.1726e-07 Final line search alpha, max atom move = 1 2.1726e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53153 | 0.53153 | 0.53153 | 0.0 | 94.67 Neigh | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.17 Comm | 0.00667 | 0.00667 | 0.00667 | 0.0 | 1.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.05 Other | | 0.02196 | | | 3.91 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 967559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967559 -12.431453 -12.431453 -0.93098745 0.30415053 -0.049592501 -3.0475204 -12.431453 0 967600 -12.431458 -12.431458 0.031486627 0.046539233 0.0096431748 0.038277474 -12.431458 0 967700 -12.431458 -12.431458 0.0012717366 -0.00080189507 0.030737885 -0.02612078 -12.431458 0 967800 -12.431458 -12.431458 -0.0029573662 -0.0032961175 -0.0022020952 -0.003373886 -12.431458 0 967900 -12.431458 -12.431458 3.5812263e-05 -6.7373368e-05 0.00010647766 6.8332495e-05 -12.431458 0 968000 -12.431458 -12.431458 -9.1474601e-07 -3.9332154e-06 -5.0431758e-06 6.2321532e-06 -12.431458 0 968038 -12.431458 -12.431458 -4.4926974e-06 -3.435736e-06 -4.0482342e-06 -5.994122e-06 -12.431458 0 Loop time of 0.940398 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4314528109 -12.4314581287 -12.4314581287 Force two-norm initial, final = 0.0102465 2.64524e-08 Force max component initial, final = 0.0100293 1.97265e-08 Final line search alpha, max atom move = 1 1.97265e-08 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89074 | 0.89074 | 0.89074 | 0.0 | 94.72 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.11 Comm | 0.011329 | 0.011329 | 0.011329 | 0.0 | 1.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.03676 | | | 3.91 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 968038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968038 -12.432792 -12.432792 -2.3581245 0.7085675 -0.081820943 -7.7011202 -12.432792 0 968100 -12.432824 -12.432824 -0.38775564 -0.14743862 -0.61041713 -0.40541116 -12.432824 0 968200 -12.432826 -12.432826 -0.18681319 -0.22278221 -0.25151171 -0.086145647 -12.432826 0 968300 -12.432826 -12.432826 -0.010294829 -0.055554201 0.048984131 -0.024314416 -12.432826 0 968400 -12.432826 -12.432826 0.003959159 0.003594121 0.002717598 0.005565758 -12.432826 0 968500 -12.432826 -12.432826 0.018449881 0.016219081 0.01634704 0.022783523 -12.432826 0 968600 -12.432826 -12.432826 0.0017596238 0.0097394384 -0.00055217921 -0.0039083878 -12.432826 0 968700 -12.432826 -12.432826 -0.0006513956 -0.00016834571 -0.00076991849 -0.0010159226 -12.432826 0 968800 -12.432826 -12.432826 7.8725943e-06 0.00025706666 5.9107079e-05 -0.00029255596 -12.432826 0 968900 -12.432826 -12.432826 6.425549e-07 4.3189856e-06 -1.7584144e-06 -6.3290649e-07 -12.432826 0 968957 -12.432826 -12.432826 -3.2313912e-07 -1.2313768e-06 -2.6119291e-07 5.2315234e-07 -12.432826 0 Loop time of 1.92249 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4327917524 -12.4328263605 -12.4328263605 Force two-norm initial, final = 0.0258724 4.55081e-09 Force max component initial, final = 0.0253431 4.05175e-09 Final line search alpha, max atom move = 1 4.05175e-09 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8202 | 1.8202 | 1.8202 | 0.0 | 94.68 Neigh | 0.0026634 | 0.0026634 | 0.0026634 | 0.0 | 0.14 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 1.22 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.05 Other | | 0.07497 | | | 3.90 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 968957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968957 -12.434965 -12.434965 -3.7720751 1.0657938 -0.11061278 -12.271406 -12.434965 0 969000 -12.435051 -12.435051 -0.10804046 -0.47204477 -0.0074340404 0.15535744 -12.435051 0 969100 -12.435054 -12.435054 -0.03678338 -0.033213971 -0.054311778 -0.02282439 -12.435054 0 969200 -12.435054 -12.435054 0.060714123 0.023784098 0.092388803 0.065969469 -12.435054 0 969300 -12.435055 -12.435055 -0.0036398813 -0.0013208249 -0.0041015269 -0.0054972922 -12.435055 0 969400 -12.435055 -12.435055 -2.5917869e-05 -3.6649208e-05 3.9941795e-05 -8.1046194e-05 -12.435055 0 969446 -12.435055 -12.435055 -0.00010233247 -0.00013385923 -5.6550949e-05 -0.00011658722 -12.435055 0 Loop time of 1.02452 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4349648792 -12.4350545065 -12.4350545065 Force two-norm initial, final = 0.0412067 6.15197e-07 Force max component initial, final = 0.0403785 4.4037e-07 Final line search alpha, max atom move = 1 4.4037e-07 Iterations, force evaluations = 489 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96823 | 0.96823 | 0.96823 | 0.0 | 94.51 Neigh | 0.0037298 | 0.0037298 | 0.0037298 | 0.0 | 0.36 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 1.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.05 Other | | 0.03917 | | | 3.82 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 969446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969446 -12.438009 -12.438009 -5.1860021 1.3550766 -0.13315518 -16.779928 -12.438009 0 969500 -12.438176 -12.438176 -0.67115225 -1.7569905 -1.3096182 1.053152 -12.438176 0 969600 -12.438178 -12.438178 -0.14595285 -0.11541064 -0.19247711 -0.12997081 -12.438178 0 969700 -12.438178 -12.438178 -0.065203186 -0.066921691 -0.058026938 -0.070660929 -12.438178 0 969800 -12.438179 -12.438179 -0.11553878 -0.10946014 -0.13299136 -0.10416484 -12.438179 0 969900 -12.43818 -12.43818 -0.0039642256 0.0013524542 -0.0075762285 -0.0056689024 -12.43818 0 970000 -12.43818 -12.43818 -9.460183e-05 -0.0001574942 2.4442086e-05 -0.00015075338 -12.43818 0 970061 -12.43818 -12.43818 -3.258768e-07 3.0786559e-06 -2.156028e-06 -1.9002583e-06 -12.43818 0 Loop time of 1.47382 on 1 procs for 615 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4380085627 -12.4381796089 -12.4381796089 Force two-norm initial, final = 0.0563158 2.07958e-08 Force max component initial, final = 0.0552033 1.01255e-08 Final line search alpha, max atom move = 0.5 5.06276e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 94.91 Neigh | 0.007297 | 0.007297 | 0.007297 | 0.0 | 0.50 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 1.12 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.04 Other | | 0.05043 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 970061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970061 -12.44197 -12.44197 -6.6089426 1.5527331 -0.14434981 -21.235211 -12.44197 0 970100 -12.442233 -12.442233 1.6561018 -0.48145973 2.3840407 3.0657243 -12.442233 0 970200 -12.44225 -12.44225 0.021313621 -0.020074636 0.03634818 0.047667319 -12.44225 0 970300 -12.44225 -12.44225 0.027353592 0.067471028 0.019443037 -0.0048532899 -12.44225 0 970400 -12.44225 -12.44225 0.011014767 0.013829956 0.003901649 0.015312695 -12.44225 0 970500 -12.44225 -12.44225 0.002977355 -0.0097326386 0.004102896 0.014561808 -12.44225 0 970600 -12.44225 -12.44225 0.0057682389 0.0017623398 0.0049879091 0.010554468 -12.44225 0 970700 -12.44225 -12.44225 0.00012453539 0.00017669382 3.250629e-05 0.00016440607 -12.44225 0 970800 -12.44225 -12.44225 -2.4870395e-07 3.3474617e-07 1.2872847e-07 -1.2095865e-06 -12.44225 0 970900 -12.44225 -12.44225 -6.6903501e-07 -6.0457629e-07 -7.0727631e-07 -6.9525242e-07 -12.44225 0 970960 -12.44225 -12.44225 -8.8337637e-08 2.3161486e-07 4.0196734e-07 -8.9859511e-07 -12.44225 0 Loop time of 1.84308 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 = -12.4419704703 -12.4422502819 -12.4422502819 Force two-norm initial, final = 0.071224 3.35858e-09 Force max component initial, final = 0.0698428 2.95548e-09 Final line search alpha, max atom move = 1 2.95548e-09 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7359 | 1.7359 | 1.7359 | 0.0 | 94.19 Neigh | 0.012558 | 0.012558 | 0.012558 | 0.0 | 0.68 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 1.27 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.07005 | | | 3.80 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970960 -12.446923 -12.446923 -7.3775166 2.5213083 -0.037733762 -24.616124 -12.446923 0 971000 -12.447301 -12.447301 -2.1740237 -4.0441904 -1.0959382 -1.3819424 -12.447301 0 971100 -12.447321 -12.447321 0.19421519 -0.12463951 0.87527359 -0.16798852 -12.447321 0 971200 -12.447322 -12.447322 0.043407229 0.059693026 0.058795106 0.011733556 -12.447322 0 971300 -12.447323 -12.447323 0.0035464322 0.012684777 0.0092932325 -0.011338713 -12.447323 0 971400 -12.447323 -12.447323 -0.011620042 -0.016023907 -0.0026801452 -0.016156075 -12.447323 0 971500 -12.447323 -12.447323 0.00057571059 -0.0029964837 0.0010462503 0.0036773652 -12.447323 0 971600 -12.447323 -12.447323 0.0011562399 0.00066627556 0.0033345973 -0.00053215322 -12.447323 0 971700 -12.447323 -12.447323 0.0014150429 0.00098061412 0.0022163872 0.0010481272 -12.447323 0 971711 -12.447323 -12.447323 -0.00122836 -0.00051939825 -0.00098445728 -0.0021812245 -12.447323 0 Loop time of 1.65866 on 1 procs for 751 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 = -12.4469226992 -12.4473225459 -12.4473225459 Force two-norm initial, final = 0.0828461 9.66636e-06 Force max component initial, final = 0.0809365 7.17174e-06 Final line search alpha, max atom move = 1 7.17174e-06 Iterations, force evaluations = 751 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5674 | 1.5674 | 1.5674 | 0.0 | 94.50 Neigh | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.72 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 1.14 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.04 Other | | 0.05957 | | | 3.59 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 971711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971711 -12.452941 -12.452941 -8.1734976 3.3670705 0.063530233 -27.951093 -12.452941 0 971800 -12.453484 -12.453484 0.13908974 -0.14620347 0.2718012 0.29167149 -12.453484 0 971900 -12.453494 -12.453494 -0.0089842332 0.060941969 -0.011082462 -0.076812206 -12.453494 0 972000 -12.453494 -12.453494 -0.017949172 -0.097692679 -0.062398893 0.10624405 -12.453494 0 972100 -12.453494 -12.453494 0.01962295 0.016418456 0.02015698 0.022293414 -12.453494 0 972200 -12.453494 -12.453494 3.127365e-05 -0.00077114884 0.00098161509 -0.0001166453 -12.453494 0 972300 -12.453494 -12.453494 -3.1622883e-05 -4.3883062e-05 -1.976425e-05 -3.1221336e-05 -12.453494 0 972400 -12.453494 -12.453494 2.5045859e-05 4.6363328e-05 -1.8363334e-05 4.7137582e-05 -12.453494 0 972406 -12.453494 -12.453494 -2.0069822e-06 -4.4439293e-06 -3.9958656e-06 2.4188483e-06 -12.453494 0 Loop time of 1.58651 on 1 procs for 695 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 = -12.4529408408 -12.4534940225 -12.4534940225 Force two-norm initial, final = 0.0943175 2.93213e-08 Force max component initial, final = 0.0918657 1.45983e-08 Final line search alpha, max atom move = 1 1.45983e-08 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4953 | 1.4953 | 1.4953 | 0.0 | 94.25 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 0.95 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 1.19 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.04 Other | | 0.0564 | | | 3.55 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 972406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972406 -12.460043 -12.460043 -10.263419 2.1477599 0.058105583 -32.996121 -12.460043 0 972500 -12.460776 -12.460776 0.046063524 0.089181013 -0.14714046 0.19615002 -12.460776 0 972600 -12.460787 -12.460787 -0.079296624 -0.19572803 0.095402305 -0.13756415 -12.460787 0 972700 -12.460787 -12.460787 -0.018636748 -0.029904498 -0.027073465 0.0010677186 -12.460787 0 972800 -12.460787 -12.460787 -0.010972145 -0.010335544 -0.009945064 -0.012635827 -12.460787 0 972900 -12.460787 -12.460787 -3.0019246e-06 -4.1966928e-05 1.2865671e-05 2.0095483e-05 -12.460787 0 972909 -12.460787 -12.460787 -1.4678196e-06 -6.3030284e-06 3.8813657e-06 -1.9817959e-06 -12.460787 0 Loop time of 1.06956 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.460043206 -12.4607874942 -12.4607874942 Force two-norm initial, final = 0.110669 1.85416e-07 Force max component initial, final = 0.1084 4.12211e-08 Final line search alpha, max atom move = 0.5 2.06105e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99538 | 0.99538 | 0.99538 | 0.0 | 93.06 Neigh | 0.01852 | 0.01852 | 0.01852 | 0.0 | 1.73 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 1.29 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.04124 | | | 3.86 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 972909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972909 -12.468248 -12.468248 -12.610974 0.32416992 0.29090408 -38.447995 -12.468248 0 973000 -12.469224 -12.469224 -0.049932749 0.30966341 -0.29691359 -0.16254806 -12.469224 0 973100 -12.469229 -12.469229 0.084073419 -0.0013868353 -0.081257472 0.33486456 -12.469229 0 973200 -12.46923 -12.46923 -0.21795095 -0.33266635 -0.075948857 -0.24523765 -12.46923 0 973300 -12.469234 -12.469234 0.18844378 0.047551887 0.054307558 0.4634719 -12.469234 0 973400 -12.469235 -12.469235 -0.056024749 -0.083473795 -0.038801732 -0.045798722 -12.469235 0 973500 -12.469235 -12.469235 0.00071622179 0.0042716599 0.0014260617 -0.0035490561 -12.469235 0 973520 -12.469235 -12.469235 -0.00079549826 -0.00054771697 -0.0012423889 -0.00059638891 -12.469235 0 Loop time of 1.38158 on 1 procs for 611 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 = -12.4682480267 -12.469234519 -12.469234519 Force two-norm initial, final = 0.128505 5.2229e-06 Force max component initial, final = 0.126248 4.07721e-06 Final line search alpha, max atom move = 1 4.07721e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 93.92 Neigh | 0.016821 | 0.016821 | 0.016821 | 0.0 | 1.22 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 1.23 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.04 Other | | 0.04958 | | | 3.59 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 973520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973520 -12.477717 -12.477717 -13.936926 -1.4112779 0.58752123 -40.987021 -12.477717 0 973600 -12.478865 -12.478865 -0.11343494 -0.097694102 -0.18503823 -0.057572477 -12.478865 0 973700 -12.47888 -12.47888 0.20473125 0.13311371 0.13981109 0.34126893 -12.47888 0 973800 -12.47888 -12.47888 -0.040703741 -0.029770052 -0.034542141 -0.05779903 -12.47888 0 973900 -12.47888 -12.47888 0.0016443064 -0.011943137 0.00011477645 0.01676128 -12.47888 0 974000 -12.47888 -12.47888 -0.0044460461 -0.0041212305 -0.0055863733 -0.0036305344 -12.47888 0 974100 -12.47888 -12.47888 -0.00010227449 0.0016069411 -0.00086622523 -0.0010475393 -12.47888 0 974155 -12.47888 -12.47888 -0.00014614243 0.00072241527 -5.3500734e-05 -0.0011073418 -12.47888 0 Loop time of 1.37593 on 1 procs for 635 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 = -12.4777174444 -12.4788803717 -12.4788803717 Force two-norm initial, final = 0.137152 4.35172e-06 Force max component initial, final = 0.134502 3.63395e-06 Final line search alpha, max atom move = 1 3.63395e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2718 | 1.2718 | 1.2718 | 0.0 | 92.43 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 2.52 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 1.25 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.05 Other | | 0.05156 | | | 3.75 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 974155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974155 -12.488042 -12.488042 -14.092055 -1.0828293 1.2023506 -42.395687 -12.488042 0 974200 -12.489205 -12.489205 -0.55287533 -0.088839784 -1.2557501 -0.31403606 -12.489205 0 974300 -12.489313 -12.489313 0.02082959 -0.11153138 0.27673872 -0.10271857 -12.489313 0 974400 -12.489314 -12.489314 0.067633622 0.039310687 0.15925254 0.0043376406 -12.489314 0 974500 -12.489314 -12.489314 0.099419875 0.0024598369 -0.022908748 0.31870854 -12.489314 0 974600 -12.489315 -12.489315 -0.0054229627 -0.012149494 0.0085137059 -0.0126331 -12.489315 0 974700 -12.489315 -12.489315 -5.0449605e-05 -0.00013849321 2.210361e-05 -3.4959214e-05 -12.489315 0 974800 -12.489315 -12.489315 -4.9968805e-09 1.7281122e-07 1.1317323e-06 -1.3195342e-06 -12.489315 0 974861 -12.489315 -12.489315 6.4765529e-10 8.2631411e-10 -1.3291676e-09 2.4458194e-09 -12.489315 0 Loop time of 1.49541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4880418407 -12.4893150848 -12.4893150848 Force two-norm initial, final = 0.141873 1.81809e-09 Force max component initial, final = 0.139038 3.14773e-10 Final line search alpha, max atom move = 0.5 1.57386e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 93.20 Neigh | 0.025596 | 0.025596 | 0.025596 | 0.0 | 1.71 Comm | 0.018938 | 0.018938 | 0.018938 | 0.0 | 1.27 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.05 Other | | 0.05638 | | | 3.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 974861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974861 -12.498669 -12.498669 -14.531604 -3.5731742 1.969002 -41.99064 -12.498669 0 974900 -12.499853 -12.499853 -0.94074904 0.14386884 -5.2347092 2.2685933 -12.499853 0 975000 -12.499938 -12.499938 -0.36662768 -0.46809658 -0.10568647 -0.52609998 -12.499938 0 975100 -12.499942 -12.499942 -0.038935794 -0.043127811 -0.016563484 -0.057116088 -12.499942 0 975200 -12.499942 -12.499942 -0.023442089 -0.01687689 -0.017360295 -0.036089082 -12.499942 0 975300 -12.499942 -12.499942 0.0045494339 0.0042249693 -0.0018473507 0.011270683 -12.499942 0 975400 -12.499942 -12.499942 6.1386717e-05 -0.00067539281 -0.00026268687 0.0011222398 -12.499942 0 975500 -12.499942 -12.499942 -0.00016992103 -0.00037211984 -0.00020327987 6.5636632e-05 -12.499942 0 975590 -12.499942 -12.499942 -0.00012065842 -0.00012249903 -0.00011973288 -0.00011974333 -12.499942 0 Loop time of 1.9406 on 1 procs for 729 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 = -12.4986693565 -12.4999423853 -12.4999423853 Force two-norm initial, final = 0.141067 6.8809e-07 Force max component initial, final = 0.137625 4.01211e-07 Final line search alpha, max atom move = 1 4.01211e-07 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8264 | 1.8264 | 1.8264 | 0.0 | 94.12 Neigh | 0.025233 | 0.025233 | 0.025233 | 0.0 | 1.30 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 0.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.06896 | | | 3.55 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 975590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975590 -12.508749 -12.508749 -13.864673 -5.8993671 2.7285192 -38.423172 -12.508749 0 975600 -12.509491 -12.509491 -8.3285264 5.6422846 0.77435562 -31.40222 -12.509491 0 975700 -12.509823 -12.509823 -0.21628974 0.14389212 -0.35325401 -0.43950733 -12.509823 0 975800 -12.509829 -12.509829 -0.047708836 -0.11268967 0.18636785 -0.2168047 -12.509829 0 975900 -12.50983 -12.50983 -0.087549016 -0.054388027 -0.29910267 0.09084365 -12.50983 0 976000 -12.509831 -12.509831 -0.01589088 -0.043106482 -0.0080497972 0.0034836395 -12.509831 0 976100 -12.509831 -12.509831 -0.011489919 -0.01925173 -0.010784922 -0.004433106 -12.509831 0 976200 -12.509831 -12.509831 -0.016641695 -0.0043829719 -0.019435545 -0.026106567 -12.509831 0 976300 -12.509831 -12.509831 0.0035094033 0.00076421093 0.004252513 0.005511486 -12.509831 0 976400 -12.509831 -12.509831 -0.0015738771 -0.0013489861 -0.0036807337 0.00030808836 -12.509831 0 976500 -12.509831 -12.509831 -6.9649231e-06 5.2418072e-06 6.6812653e-07 -2.6804703e-05 -12.509831 0 976600 -12.509831 -12.509831 1.0000973e-07 1.0254906e-07 1.3216653e-07 6.531359e-08 -12.509831 0 976647 -12.509831 -12.509831 1.0130873e-10 4.0697967e-10 -5.8907992e-10 4.8602643e-10 -12.509831 0 Loop time of 2.68666 on 1 procs for 1057 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5087487201 -12.5098311518 -12.5098311518 Force two-norm initial, final = 0.130269 5.04426e-11 Force max component initial, final = 0.125858 1.06202e-11 Final line search alpha, max atom move = 0.5 5.3101e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5033 | 2.5033 | 2.5033 | 0.0 | 93.18 Neigh | 0.043938 | 0.043938 | 0.043938 | 0.0 | 1.64 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 1.43 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.09985 | | | 3.72 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 976647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976647 -12.517138 -12.517138 -11.096529 -7.7966973 5.2646524 -30.757543 -12.517138 0 976700 -12.517788 -12.517788 0.66333216 0.8868117 0.83969291 0.26349188 -12.517788 0 976800 -12.517823 -12.517823 -0.054134499 -0.044676032 -0.063162874 -0.054564593 -12.517823 0 976900 -12.517823 -12.517823 -0.010771843 -0.019990831 -0.02077664 0.0084519442 -12.517823 0 977000 -12.517823 -12.517823 -0.00047729658 0.0037019572 -0.0067454399 0.001611593 -12.517823 0 977100 -12.517823 -12.517823 0.0013350068 0.0015040426 0.0015014624 0.00099951532 -12.517823 0 977114 -12.517823 -12.517823 -0.00033054563 -0.0002479882 -0.00013218679 -0.00061146189 -12.517823 0 Loop time of 0.897832 on 1 procs for 467 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 = -12.5171375087 -12.5178234346 -12.5178234346 Force two-norm initial, final = 0.107402 2.20477e-06 Force max component initial, final = 0.100691 2.00197e-06 Final line search alpha, max atom move = 1 2.00197e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83491 | 0.83491 | 0.83491 | 0.0 | 92.99 Neigh | 0.01637 | 0.01637 | 0.01637 | 0.0 | 1.82 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 1.33 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.05 Other | | 0.03411 | | | 3.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 977114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977114 -12.522457 -12.522457 -7.0088701 -9.5116693 7.5039497 -19.018891 -12.522457 0 977200 -12.522715 -12.522715 0.41688408 0.19875709 0.52758321 0.52431194 -12.522715 0 977300 -12.522718 -12.522718 -0.0089394108 -0.018922187 -0.018177225 0.010281179 -12.522718 0 977400 -12.522718 -12.522718 -0.015833881 -0.0065930424 -0.0083417602 -0.03256684 -12.522718 0 977500 -12.522718 -12.522718 0.0069505546 0.023744382 0.012682002 -0.015574721 -12.522718 0 977600 -12.522718 -12.522718 0.0018921218 0.0013963393 0.0013686025 0.0029114235 -12.522718 0 977700 -12.522718 -12.522718 1.3632396e-05 -4.4686078e-05 -1.2436548e-05 9.8019813e-05 -12.522718 0 977800 -12.522718 -12.522718 -4.812083e-05 -7.1715168e-05 -4.716695e-05 -2.5480373e-05 -12.522718 0 977820 -12.522718 -12.522718 -3.5087113e-09 -1.4211247e-08 1.2750939e-08 -9.0658259e-09 -12.522718 0 Loop time of 1.44441 on 1 procs for 706 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5224571902 -12.5227180346 -12.5227180346 Force two-norm initial, final = 0.0749734 6.84767e-09 Force max component initial, final = 0.0622373 1.15868e-09 Final line search alpha, max atom move = 0.5 5.7934e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 94.54 Neigh | 0.0080442 | 0.0080442 | 0.0080442 | 0.0 | 0.56 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 1.19 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.05287 | | | 3.66 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 977820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977820 -12.52404 -12.52404 -2.0266563 -10.333525 9.5538321 -5.3002758 -12.52404 0 977900 -12.524066 -12.524066 -0.0083016235 0.1040453 -0.13034585 0.0013956773 -12.524066 0 978000 -12.524066 -12.524066 -0.068470282 -0.11146334 0.040635177 -0.13458268 -12.524066 0 978100 -12.524067 -12.524067 0.0015639022 0.082084611 -0.053831024 -0.023561881 -12.524067 0 978200 -12.524067 -12.524067 -0.0013261009 -0.0079110873 -8.9206304e-06 0.0039417051 -12.524067 0 978300 -12.524067 -12.524067 -7.5560053e-05 0.00084755354 -0.00040228097 -0.00067195273 -12.524067 0 978317 -12.524067 -12.524067 0.00021398611 0.00067280762 2.9485429e-05 -6.0334717e-05 -12.524067 0 Loop time of 0.960683 on 1 procs for 497 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 = -12.5240398121 -12.5240668325 -12.5240668325 Force two-norm initial, final = 0.0493401 2.28747e-06 Force max component initial, final = 0.0338073 2.20154e-06 Final line search alpha, max atom move = 1 2.20154e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9096 | 0.9096 | 0.9096 | 0.0 | 94.68 Neigh | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 0.33 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 1.18 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.03606 | | | 3.75 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 978317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978317 -12.522309 -12.522309 2.5924426 -10.115649 10.793926 7.0990511 -12.522309 0 978400 -12.52235 -12.52235 -0.094689135 -0.12614663 -0.012956103 -0.14496468 -12.52235 0 978500 -12.522351 -12.522351 -0.092818986 -0.22582398 -0.050553379 -0.0020795966 -12.522351 0 978600 -12.522351 -12.522351 -0.0081357415 0.0068908341 -0.017630181 -0.013667878 -12.522351 0 978700 -12.522351 -12.522351 0.0014945435 0.0014385105 0.0015169447 0.0015281752 -12.522351 0 978800 -12.522351 -12.522351 -2.4231808e-05 -4.5201731e-05 -3.8723542e-05 1.1229849e-05 -12.522351 0 978900 -12.522351 -12.522351 -5.5070219e-08 4.0257168e-07 9.0562097e-07 -1.4734033e-06 -12.522351 0 978975 -12.522351 -12.522351 5.71826e-08 1.1469898e-06 1.4834784e-06 -2.4589204e-06 -12.522351 0 Loop time of 1.33855 on 1 procs for 658 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 = -12.522309417 -12.5223508357 -12.5223508357 Force two-norm initial, final = 0.0539106 1.0137e-08 Force max component initial, final = 0.0353113 8.04389e-09 Final line search alpha, max atom move = 1 8.04389e-09 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 93.64 Neigh | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.14 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 1.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.06689 | | | 5.00 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 978975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978975 -12.51854 -12.51854 5.7561087 -8.4798354 10.192921 15.55524 -12.51854 0 979000 -12.51868 -12.51868 -0.1946934 -0.88828991 -0.65341602 0.95762573 -12.51868 0 979100 -12.518699 -12.518699 -0.061948702 -0.24701537 -0.017871375 0.079040641 -12.518699 0 979200 -12.518699 -12.518699 -0.039873704 -0.066673945 -0.028725777 -0.024221389 -12.518699 0 979300 -12.518699 -12.518699 -0.043284194 -0.029379302 -0.063572526 -0.036900754 -12.518699 0 979400 -12.518699 -12.518699 0.00067817854 0.0032725826 0.00037317684 -0.0016112238 -12.518699 0 979500 -12.518699 -12.518699 -0.00027363587 -0.00034982334 -0.00044020739 -3.0876865e-05 -12.518699 0 979600 -12.518699 -12.518699 7.2873594e-05 6.7269585e-05 8.6765767e-05 6.458543e-05 -12.518699 0 979700 -12.518699 -12.518699 -5.9010509e-05 -9.228288e-05 -9.6087941e-05 1.1339292e-05 -12.518699 0 979800 -12.518699 -12.518699 -1.5524679e-06 -3.7897236e-06 -3.6862487e-06 2.8185687e-06 -12.518699 0 979900 -12.518699 -12.518699 -7.0879458e-10 -5.3410856e-09 -1.4087222e-09 4.6234241e-09 -12.518699 0 979965 -12.518699 -12.518699 5.0157113e-12 -5.7869819e-11 -2.3867781e-11 9.6784734e-11 -12.518699 0 Loop time of 2.15188 on 1 procs for 990 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 = -12.518540358 -12.5186991838 -12.5186991838 Force two-norm initial, final = 0.067757 4.50357e-13 Force max component initial, final = 0.0508916 3.1663e-13 Final line search alpha, max atom move = 1 3.1663e-13 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0452 | 2.0452 | 2.0452 | 0.0 | 95.04 Neigh | 0.005862 | 0.005862 | 0.005862 | 0.0 | 0.27 Comm | 0.023685 | 0.023685 | 0.023685 | 0.0 | 1.10 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.07589 | | | 3.53 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 979965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979965 -12.513926 -12.513926 7.2537651 -7.7761148 10.056605 19.480806 -12.513926 0 980000 -12.514149 -12.514149 -0.19693596 0.22595648 -0.56473476 -0.25202959 -12.514149 0 980100 -12.514164 -12.514164 0.25127797 -0.087859477 0.1499318 0.6917616 -12.514164 0 980200 -12.514164 -12.514164 -0.019344399 -0.034267025 0.004239331 -0.028005503 -12.514164 0 980300 -12.514164 -12.514164 0.044399206 0.10273946 0.004729084 0.025729071 -12.514164 0 980400 -12.514164 -12.514164 -0.0072102315 -0.019460383 -0.01276374 0.010593428 -12.514164 0 980500 -12.514164 -12.514164 0.012997515 0.010116407 0.009215186 0.019660951 -12.514164 0 980600 -12.514164 -12.514164 -9.5516178e-05 0.0062385099 0.011151895 -0.017676954 -12.514164 0 980700 -12.514164 -12.514164 0.0029100914 0.0032048544 0.0032380172 0.0022874026 -12.514164 0 980800 -12.514164 -12.514164 -0.00060326505 9.5553527e-05 0.00016225004 -0.0020675987 -12.514164 0 980900 -12.514164 -12.514164 2.529904e-05 -2.4091382e-05 -4.8741098e-05 0.0001487296 -12.514164 0 981000 -12.514164 -12.514164 1.1392801e-06 2.1833355e-06 1.5862604e-06 -3.5175556e-07 -12.514164 0 981100 -12.514164 -12.514164 1.6379115e-06 2.9581888e-07 1.2046174e-06 3.4132981e-06 -12.514164 0 981200 -12.514164 -12.514164 1.040504e-07 1.7101783e-07 1.3617711e-07 4.9562583e-09 -12.514164 0 981287 -12.514164 -12.514164 4.0045843e-10 4.7344122e-10 4.6856662e-10 2.5936744e-10 -12.514164 0 Loop time of 3.17145 on 1 procs for 1322 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 = -12.5139255614 -12.5141641589 -12.5141641589 Force two-norm initial, final = 0.0773219 2.52406e-12 Force max component initial, final = 0.063746 1.54986e-12 Final line search alpha, max atom move = 1 1.54986e-12 Iterations, force evaluations = 1322 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.008 | 3.008 | 3.008 | 0.0 | 94.85 Neigh | 0.0085969 | 0.0085969 | 0.0085969 | 0.0 | 0.27 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 1.04 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.04 Other | | 0.1201 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 981287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981287 -12.509357 -12.509357 7.3464281 -6.2691326 8.6211424 19.687275 -12.509357 0 981300 -12.509549 -12.509549 -0.54044616 -0.43606384 -0.95276901 -0.23250564 -12.509549 0 981400 -12.509595 -12.509595 0.39678475 0.35790445 0.63639272 0.19605708 -12.509595 0 981500 -12.509596 -12.509596 0.039044792 0.018107048 0.063019488 0.036007841 -12.509596 0 981600 -12.509596 -12.509596 0.0032665833 -0.0037317513 -0.0018500868 0.015381588 -12.509596 0 981700 -12.509596 -12.509596 -5.6050551e-05 -6.5723966e-05 -2.2679022e-05 -7.9748664e-05 -12.509596 0 981715 -12.509596 -12.509596 0.0001445351 0.00031454925 1.5485103e-05 0.00010357095 -12.509596 0 Loop time of 1.05712 on 1 procs for 428 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 = -12.5093574639 -12.5095959495 -12.5095959495 Force two-norm initial, final = 0.0745316 1.08796e-06 Force max component initial, final = 0.0644362 1.02989e-06 Final line search alpha, max atom move = 1 1.02989e-06 Iterations, force evaluations = 428 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 94.82 Neigh | 0.005609 | 0.005609 | 0.005609 | 0.0 | 0.53 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 1.09 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.05 Other | | 0.03703 | | | 3.50 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 981715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981715 -12.505365 -12.505365 7.5178056 -4.7861879 6.9023674 20.437237 -12.505365 0 981800 -12.505563 -12.505563 0.050552055 -0.11733267 -0.21788027 0.4868691 -12.505563 0 981900 -12.505568 -12.505568 -0.31244443 -0.32235819 -0.097432091 -0.51754301 -12.505568 0 982000 -12.50557 -12.50557 0.0019434367 0.027539345 0.15314417 -0.17485321 -12.50557 0 982100 -12.505573 -12.505573 -0.1557659 -0.26493406 -0.29368842 0.091324792 -12.505573 0 982200 -12.505573 -12.505573 -0.0012220012 -0.0017818531 0.00054222824 -0.0024263787 -12.505573 0 982273 -12.505573 -12.505573 0.00024574308 0.00021012448 0.00063149079 -0.00010438603 -12.505573 0 Loop time of 1.40486 on 1 procs for 558 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 = -12.5053645989 -12.5055734553 -12.5055734553 Force two-norm initial, final = 0.0733568 2.41311e-06 Force max component initial, final = 0.0669065 2.06777e-06 Final line search alpha, max atom move = 1 2.06777e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3286 | 1.3286 | 1.3286 | 0.0 | 94.57 Neigh | 0.0087278 | 0.0087278 | 0.0087278 | 0.0 | 0.62 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 1.11 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.04 Other | | 0.05131 | | | 3.65 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 982273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982273 -12.502276 -12.502276 4.7350151 -3.9530099 4.7112141 13.446841 -12.502276 0 982300 -12.502379 -12.502379 -0.59707362 -0.08280917 -1.2134406 -0.49497113 -12.502379 0 982400 -12.502387 -12.502387 0.00074182684 0.0030449581 0.0099850669 -0.010804544 -12.502387 0 982500 -12.502387 -12.502387 -0.0052129276 -0.0063614447 -0.012066718 0.0027893796 -12.502387 0 982600 -12.502387 -12.502387 0.001239112 0.001264816 0.0010809077 0.0013716122 -12.502387 0 982628 -12.502387 -12.502387 -1.9779304e-07 -3.2452175e-08 1.8954979e-06 -2.4564249e-06 -12.502387 0 Loop time of 0.86911 on 1 procs for 355 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5022757059 -12.5023866625 -12.5023866625 Force two-norm initial, final = 0.0492793 3.53386e-07 Force max component initial, final = 0.0440324 7.88813e-08 Final line search alpha, max atom move = 0.5 3.94406e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82294 | 0.82294 | 0.82294 | 0.0 | 94.69 Neigh | 0.0031078 | 0.0031078 | 0.0031078 | 0.0 | 0.36 Comm | 0.0098431 | 0.0098431 | 0.0098431 | 0.0 | 1.13 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.04 Other | | 0.03277 | | | 3.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 982628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982628 -12.500168 -12.500168 3.4013518 -2.138443 3.2641166 9.0783819 -12.500168 0 982700 -12.500218 -12.500218 0.10769569 -0.28504337 -0.02015819 0.62828862 -12.500218 0 982800 -12.500219 -12.500219 0.0088733244 0.006583333 0.0048871949 0.015149445 -12.500219 0 982900 -12.500219 -12.500219 0.036446094 0.039230656 0.047575513 0.022532113 -12.500219 0 983000 -12.500219 -12.500219 0.0011829598 0.00090721183 0.0010487979 0.0015928698 -12.500219 0 983100 -12.500219 -12.500219 0.00091348292 0.00043329241 0.0013422677 0.00096488863 -12.500219 0 983200 -12.500219 -12.500219 8.2185533e-05 5.4199168e-05 0.0001435123 4.8845126e-05 -12.500219 0 983269 -12.500219 -12.500219 3.4748645e-06 6.021362e-06 -1.7004591e-06 6.1036907e-06 -12.500219 0 Loop time of 1.47515 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 = -12.5001681487 -12.5002188482 -12.5002188482 Force two-norm initial, final = 0.0329401 3.36554e-08 Force max component initial, final = 0.0297324 1.99898e-08 Final line search alpha, max atom move = 1 1.99898e-08 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 94.67 Neigh | 0.0042305 | 0.0042305 | 0.0042305 | 0.0 | 0.29 Comm | 0.017083 | 0.017083 | 0.017083 | 0.0 | 1.16 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.05652 | | | 3.83 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 983269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983269 -12.499114 -12.499114 1.6244271 -0.9318855 1.5387711 4.2663956 -12.499114 0 983300 -12.499124 -12.499124 -0.88372895 -0.97674076 -0.99975061 -0.67469548 -12.499124 0 983400 -12.499125 -12.499125 -3.6224319e-05 -0.0030053326 7.7183937e-05 0.0028194757 -12.499125 0 983500 -12.499125 -12.499125 -2.4508216e-05 0.00013709491 0.00026413841 -0.00047475797 -12.499125 0 983592 -12.499125 -12.499125 8.0803168e-06 -0.00012971525 1.3928572e-05 0.00014002763 -12.499125 0 Loop time of 0.896534 on 1 procs for 323 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4991139274 -12.4991251105 -12.4991251105 Force two-norm initial, final = 0.0154308 9.94244e-07 Force max component initial, final = 0.0139744 4.58652e-07 Final line search alpha, max atom move = 1 4.58652e-07 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86066 | 0.86066 | 0.86066 | 0.0 | 96.00 Neigh | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.19 Comm | 0.0080125 | 0.0080125 | 0.0080125 | 0.0 | 0.89 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.04 Other | | 0.02576 | | | 2.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 983592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983592 -12.499177 -12.499177 -0.1948732 0.19572923 -0.1715149 -0.60883393 -12.499177 0 983600 -12.499177 -12.499177 -0.017708192 0.16670677 -0.16946624 -0.050365104 -12.499177 0 983700 -12.499178 -12.499178 -0.0038577331 -0.0053244113 -0.00073874899 -0.0055100388 -12.499178 0 983800 -12.499178 -12.499178 5.8953348e-05 6.7382727e-05 1.2944517e-05 9.65328e-05 -12.499178 0 983900 -12.499178 -12.499178 -1.3299596e-06 -1.0261894e-06 -1.6363335e-06 -1.3273559e-06 -12.499178 0 983947 -12.499178 -12.499178 -5.8303316e-10 -6.8486128e-09 5.1246438e-09 -2.5130426e-11 -12.499178 0 Loop time of 0.765982 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4991772516 -12.4991775323 -12.4991775323 Force two-norm initial, final = 0.00221913 1.19739e-09 Force max component initial, final = 0.00199432 3.22082e-10 Final line search alpha, max atom move = 0.5 1.61041e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72702 | 0.72702 | 0.72702 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087996 | 0.0087996 | 0.0087996 | 0.0 | 1.15 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.05 Other | | 0.02971 | | | 3.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 983947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983947 -12.500362 -12.500362 -1.9669787 1.6383768 -2.1712934 -5.3680194 -12.500362 0 984000 -12.50038 -12.50038 0.25939547 0.31388684 0.2724136 0.19188596 -12.50038 0 984100 -12.500381 -12.500381 -0.0046369303 0.056143647 -0.0097336383 -0.0603208 -12.500381 0 984200 -12.500381 -12.500381 0.024262212 0.045754647 0.013314284 0.013717706 -12.500381 0 984300 -12.500381 -12.500381 -0.041716432 -0.056508157 -0.032465624 -0.036175515 -12.500381 0 984400 -12.500381 -12.500381 0.0031417013 0.00065817109 0.0024617915 0.0063051415 -12.500381 0 984500 -12.500381 -12.500381 -0.00095626237 -0.0014334931 -7.9819747e-05 -0.0013554743 -12.500381 0 984600 -12.500381 -12.500381 0.00032771283 0.00054757477 -0.00019453312 0.00063009682 -12.500381 0 984700 -12.500381 -12.500381 9.1246365e-05 7.4714508e-05 8.2504163e-05 0.00011652042 -12.500381 0 984800 -12.500381 -12.500381 -5.1688861e-05 -7.7478845e-05 -6.017242e-05 -1.7415316e-05 -12.500381 0 984900 -12.500381 -12.500381 -3.4892485e-09 6.5744184e-08 4.8532348e-08 -1.2474428e-07 -12.500381 0 985000 -12.500381 -12.500381 2.1990664e-08 1.7057763e-08 7.9252501e-09 4.0988978e-08 -12.500381 0 985100 -12.500381 -12.500381 -4.060852e-09 -2.4043211e-09 -2.4895837e-09 -7.2886513e-09 -12.500381 0 985194 -12.500381 -12.500381 -2.4712841e-09 -1.9798175e-09 -2.5598e-09 -2.8742347e-09 -12.500381 0 Loop time of 2.59068 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5003618112 -12.5003808496 -12.5003808496 Force two-norm initial, final = 0.0200539 1.41956e-11 Force max component initial, final = 0.0175836 9.415e-12 Final line search alpha, max atom move = 1 9.415e-12 Iterations, force evaluations = 1247 2491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4534 | 2.4534 | 2.4534 | 0.0 | 94.70 Neigh | 0.0046082 | 0.0046082 | 0.0046082 | 0.0 | 0.18 Comm | 0.030691 | 0.030691 | 0.030691 | 0.0 | 1.18 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.05 Other | | 0.1003 | | | 3.87 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 985194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985194 -12.502646 -12.502646 -3.2903722 2.9665297 -3.1242057 -9.7134407 -12.502646 0 985200 -12.502688 -12.502688 -1.7828646 -0.97921068 -2.4239634 -1.9454196 -12.502688 0 985300 -12.502709 -12.502709 -0.048344909 0.12127472 0.087794418 -0.35410387 -12.502709 0 985400 -12.502709 -12.502709 0.033751171 0.056295469 0.045766491 -0.00080844579 -12.502709 0 985500 -12.502709 -12.502709 0.0033176489 0.0026975412 0.0041706636 0.0030847418 -12.502709 0 985559 -12.502709 -12.502709 -2.2738774e-07 1.5498852e-06 -2.5032016e-06 2.7115327e-07 -12.502709 0 Loop time of 0.749706 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5026462018 -12.502708832 -12.502708832 Force two-norm initial, final = 0.0354275 1.17801e-07 Force max component initial, final = 0.0318153 3.04548e-08 Final line search alpha, max atom move = 0.5 1.52274e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70691 | 0.70691 | 0.70691 | 0.0 | 94.29 Neigh | 0.0044639 | 0.0044639 | 0.0044639 | 0.0 | 0.60 Comm | 0.0095048 | 0.0095048 | 0.0095048 | 0.0 | 1.27 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.05 Other | | 0.02838 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 985559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985559 -12.505894 -12.505894 -4.3775421 4.3603346 -4.7614126 -12.731548 -12.505894 0 985600 -12.506007 -12.506007 -0.73663888 -0.54819328 -1.05057 -0.61115333 -12.506007 0 985700 -12.506017 -12.506017 -0.063470022 0.029707231 -0.10248778 -0.11762952 -12.506017 0 985800 -12.506018 -12.506018 -0.0048832871 -0.060120291 0.016630112 0.028840317 -12.506018 0 985900 -12.506018 -12.506018 0.018439797 -0.036508667 0.01111064 0.080717419 -12.506018 0 986000 -12.506018 -12.506018 7.1720113e-05 -9.8075746e-05 -0.00070686435 0.0010201004 -12.506018 0 986100 -12.506018 -12.506018 3.7075631e-06 -9.2249379e-05 4.479652e-05 5.8575548e-05 -12.506018 0 986136 -12.506018 -12.506018 3.6482453e-07 -0.00012036661 0.00028118681 -0.00015972573 -12.506018 0 Loop time of 2.03152 on 1 procs for 577 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 = -12.5058936063 -12.50601787 -12.50601787 Force two-norm initial, final = 0.0476431 1.15814e-06 Force max component initial, final = 0.0416958 9.20752e-07 Final line search alpha, max atom move = 1 9.20752e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8824 | 1.8824 | 1.8824 | 0.0 | 92.66 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 1.21 Comm | 0.055304 | 0.055304 | 0.055304 | 0.0 | 2.72 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.03 Other | | 0.06854 | | | 3.37 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 986136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986136 -12.509936 -12.509936 -5.4694532 5.5566757 -6.2985775 -15.666458 -12.509936 0 986200 -12.510117 -12.510117 0.17350538 0.15079055 0.12151523 0.24821036 -12.510117 0 986300 -12.510122 -12.510122 -0.012244367 0.0095103695 -0.0031878122 -0.043055659 -12.510122 0 986400 -12.510122 -12.510122 -0.0034143954 0.0068501498 -0.0043704232 -0.012722913 -12.510122 0 986500 -12.510122 -12.510122 0.0038726916 0.0032722248 0.0028928558 0.0054529941 -12.510122 0 986600 -12.510122 -12.510122 0.00078444219 0.0027052678 0.003012932 -0.0033648733 -12.510122 0 986700 -12.510122 -12.510122 -2.8967046e-05 -2.3646706e-05 -2.4106038e-05 -3.9148393e-05 -12.510122 0 986800 -12.510122 -12.510122 -4.6491369e-06 -1.8563072e-05 -1.9423605e-05 2.4039267e-05 -12.510122 0 986847 -12.510122 -12.510122 -1.2909706e-09 3.4421066e-07 2.3934704e-07 -5.8743061e-07 -12.510122 0 Loop time of 1.56667 on 1 procs for 711 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5099358349 -12.5101223687 -12.5101223687 Force two-norm initial, final = 0.0592776 2.84061e-09 Force max component initial, final = 0.0512983 1.92357e-09 Final line search alpha, max atom move = 0.5 9.61783e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 94.86 Neigh | 0.008904 | 0.008904 | 0.008904 | 0.0 | 0.57 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 1.14 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.04 Other | | 0.05308 | | | 3.39 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 986847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986847 -12.514468 -12.514468 -7.3805085 4.8716399 -8.0604755 -18.95269 -12.514468 0 986900 -12.514696 -12.514696 -0.053084476 0.043460168 -0.078362667 -0.12435093 -12.514696 0 987000 -12.514704 -12.514704 -0.10817397 -0.016470548 0.032998931 -0.3410503 -12.514704 0 987100 -12.514705 -12.514705 -0.086076892 -0.15917248 0.089510521 -0.18856871 -12.514705 0 987200 -12.514706 -12.514706 -0.0094564597 -0.19537651 0.59370415 -0.42669702 -12.514706 0 987300 -12.514707 -12.514707 0.035780021 0.087955837 -0.069853159 0.089237385 -12.514707 0 987400 -12.514707 -12.514707 0.0059283723 -8.2366347e-05 0.0061676602 0.011699823 -12.514707 0 987500 -12.514707 -12.514707 0.00031788605 0.00043679818 0.00037549482 0.00014136515 -12.514707 0 987558 -12.514707 -12.514707 1.6410559e-07 2.9861048e-05 -1.4940909e-05 -1.4427823e-05 -12.514707 0 Loop time of 1.51304 on 1 procs for 711 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5144676757 -12.5147070809 -12.5147070809 Force two-norm initial, final = 0.0704174 5.78148e-07 Force max component initial, final = 0.0620452 1.37319e-07 Final line search alpha, max atom move = 0.5 6.86595e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 94.31 Neigh | 0.012747 | 0.012747 | 0.012747 | 0.0 | 0.84 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 1.18 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.04 Other | | 0.05469 | | | 3.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 987558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987558 -12.518854 -12.518854 -6.3328706 7.3878542 -9.2950788 -17.091387 -12.518854 0 987600 -12.51905 -12.51905 0.43279775 0.73378347 0.021680055 0.54292972 -12.51905 0 987700 -12.519058 -12.519058 -0.036158213 -0.31392766 0.20784092 -0.0023878995 -12.519058 0 987800 -12.51906 -12.51906 -0.056464226 0.031763456 -0.21231416 0.011158026 -12.51906 0 987900 -12.519061 -12.519061 0.1076296 0.024415724 0.26969495 0.028778108 -12.519061 0 988000 -12.519062 -12.519062 -0.0017558493 -0.00052295422 0.032655352 -0.037399946 -12.519062 0 988100 -12.519062 -12.519062 0.00063034664 0.00020690762 0.00063938632 0.001044746 -12.519062 0 988200 -12.519062 -12.519062 -9.3330672e-06 -2.6562639e-05 -2.2759755e-05 2.1323193e-05 -12.519062 0 988262 -12.519062 -12.519062 6.2586974e-07 -3.4610756e-06 5.5803755e-06 -2.416907e-07 -12.519062 0 Loop time of 1.94327 on 1 procs for 704 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5188537352 -12.5190621445 -12.5190621445 Force two-norm initial, final = 0.0691351 3.81805e-08 Force max component initial, final = 0.0559375 1.82624e-08 Final line search alpha, max atom move = 0.5 9.13119e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8329 | 1.8329 | 1.8329 | 0.0 | 94.32 Neigh | 0.0059345 | 0.0059345 | 0.0059345 | 0.0 | 0.31 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 1.55 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.03 Other | | 0.07362 | | | 3.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988262 -12.522131 -12.522131 -4.6342267 8.0889394 -9.4064161 -12.585203 -12.522131 0 988300 -12.522241 -12.522241 1.1248473 0.10080796 1.3932346 1.8804992 -12.522241 0 988400 -12.522247 -12.522247 0.044983571 0.10328342 0.012798503 0.018868795 -12.522247 0 988500 -12.522247 -12.522247 0.08203059 0.11955971 0.084558673 0.04197339 -12.522247 0 988600 -12.522247 -12.522247 0.04003572 0.051630138 0.052376684 0.016100337 -12.522247 0 988700 -12.522247 -12.522247 0.0038190608 0.0032555236 0.0047092902 0.0034923686 -12.522247 0 988800 -12.522247 -12.522247 -0.0035053124 -0.0054673484 -0.0054134523 0.00036486336 -12.522247 0 988816 -12.522247 -12.522247 0.00045211156 0.00052022995 0.00045521528 0.00038088944 -12.522247 0 Loop time of 1.34131 on 1 procs for 554 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 = -12.5221306746 -12.5222470338 -12.5222470338 Force two-norm initial, final = 0.0584905 3.06181e-06 Force max component initial, final = 0.0411806 1.70161e-06 Final line search alpha, max atom move = 1 1.70161e-06 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 93.07 Neigh | 0.0067022 | 0.0067022 | 0.0067022 | 0.0 | 0.50 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 1.02 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.04 Other | | 0.07182 | | | 5.35 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 988816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988816 -12.523126 -12.523126 -1.2732047 9.9825095 -10.216689 -3.585434 -12.523126 0 988900 -12.523144 -12.523144 -0.02583836 -0.028514706 -0.0044622166 -0.044538157 -12.523144 0 989000 -12.523144 -12.523144 -0.0024350625 0.0091670874 -0.01314017 -0.0033321047 -12.523144 0 989100 -12.523144 -12.523144 0.00018564729 0.00026370287 2.2449642e-05 0.00027078936 -12.523144 0 989171 -12.523144 -12.523144 2.2611965e-09 -1.3040036e-06 1.3151021e-06 -4.3148425e-09 -12.523144 0 Loop time of 0.717763 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5231264226 -12.5231435723 -12.5231435723 Force two-norm initial, final = 0.0482477 2.36045e-08 Force max component initial, final = 0.0334253 4.5091e-09 Final line search alpha, max atom move = 0.5 2.25455e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67929 | 0.67929 | 0.67929 | 0.0 | 94.64 Neigh | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.24 Comm | 0.0085983 | 0.0085983 | 0.0085983 | 0.0 | 1.20 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.05 Other | | 0.02775 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 989171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989171 -12.520691 -12.520691 3.7139035 10.661 -9.3937781 9.8744887 -12.520691 0 989200 -12.520758 -12.520758 -0.19320888 -0.5431085 0.10825436 -0.14477249 -12.520758 0 989300 -12.520761 -12.520761 -0.017060198 -0.058109049 0.017976689 -0.011048234 -12.520761 0 989400 -12.520761 -12.520761 -0.0040579918 -0.010295211 -0.0096083058 0.0077295419 -12.520761 0 989500 -12.520761 -12.520761 -0.0074731354 -0.014784415 -0.014693748 0.0070587577 -12.520761 0 989600 -12.520761 -12.520761 -0.00020813268 -0.00028455554 -0.00016761196 -0.00017223055 -12.520761 0 989640 -12.520761 -12.520761 -0.00053199624 -0.00057806023 -0.00057912236 -0.00043880613 -12.520761 0 Loop time of 1.20507 on 1 procs for 469 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 = -12.5206907762 -12.5207613798 -12.5207613798 Force two-norm initial, final = 0.0570324 3.13754e-06 Force max component initial, final = 0.0348775 1.89528e-06 Final line search alpha, max atom move = 1 1.89528e-06 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 94.16 Neigh | 0.0030303 | 0.0030303 | 0.0030303 | 0.0 | 0.25 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 0.99 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.04 Other | | 0.05487 | | | 4.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 989640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989640 -12.514478 -12.514478 9.425591 10.313935 -7.715927 25.678765 -12.514478 0 989700 -12.514871 -12.514871 0.65677581 -0.59857816 1.6205415 0.94836407 -12.514871 0 989800 -12.514878 -12.514878 0.082251029 0.23184159 -0.078239874 0.093151368 -12.514878 0 989900 -12.514886 -12.514886 0.11240866 0.15036816 0.1380763 0.04878151 -12.514886 0 990000 -12.514887 -12.514887 0.0035999365 0.0080231737 0.0041455476 -0.0013689118 -12.514887 0 990100 -12.514887 -12.514887 0.00012972013 3.4125829e-05 4.8684343e-06 0.00035016613 -12.514887 0 990200 -12.514887 -12.514887 0.00022096196 0.0001378286 0.00028529902 0.00023975826 -12.514887 0 990206 -12.514887 -12.514887 6.9400191e-05 0.00072574898 -0.00035169396 -0.00016585445 -12.514887 0 Loop time of 1.18091 on 1 procs for 566 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 = -12.5144781468 -12.5148870753 -12.5148870753 Force two-norm initial, final = 0.0957034 2.71137e-06 Force max component initial, final = 0.0840178 2.375e-06 Final line search alpha, max atom move = 1 2.375e-06 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 94.19 Neigh | 0.0095675 | 0.0095675 | 0.0095675 | 0.0 | 0.81 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 1.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.05 Other | | 0.04413 | | | 3.74 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 990206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990206 -12.505307 -12.505307 15.076882 9.9103073 -5.6179227 40.938262 -12.505307 0 990300 -12.506248 -12.506248 1.0731225 1.2861062 1.1633703 0.76989093 -12.506248 0 990400 -12.506254 -12.506254 0.027124314 0.1237631 0.12227929 -0.16466944 -12.506254 0 990500 -12.506254 -12.506254 0.061494297 0.06717785 0.066155183 0.051149859 -12.506254 0 990600 -12.506255 -12.506255 -0.099483337 -0.12924483 -0.0017984355 -0.16740675 -12.506255 0 990700 -12.506255 -12.506255 -0.056693835 -0.021038307 -0.027293415 -0.12174978 -12.506255 0 990800 -12.506255 -12.506255 -0.057052375 -0.04019676 -0.024535302 -0.10642506 -12.506255 0 990900 -12.506255 -12.506255 -0.045961882 -0.025791422 -0.031505461 -0.080588764 -12.506255 0 991000 -12.506255 -12.506255 -0.00022657845 -0.0010788658 -0.00060602289 0.0010051533 -12.506255 0 991100 -12.506255 -12.506255 -0.00071238183 -0.0010093079 -0.000941465 -0.00018637258 -12.506255 0 991200 -12.506255 -12.506255 -9.2907766e-06 -4.756544e-05 -6.222979e-05 8.19229e-05 -12.506255 0 991263 -12.506255 -12.506255 -7.5945601e-09 -9.897209e-07 1.0384039e-06 -7.1466644e-08 -12.506255 0 Loop time of 2.34929 on 1 procs for 1057 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5053073992 -12.5062549504 -12.5062549504 Force two-norm initial, final = 0.141858 4.50883e-08 Force max component initial, final = 0.133984 8.10222e-09 Final line search alpha, max atom move = 0.5 4.05111e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1835 | 2.1835 | 2.1835 | 0.0 | 92.94 Neigh | 0.016274 | 0.016274 | 0.016274 | 0.0 | 0.69 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 1.48 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.04 Other | | 0.1135 | | | 4.83 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 37 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 : 991263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991263 -12.494835 -12.494835 17.034383 5.8162172 -3.370208 48.657141 -12.494835 0 991300 -12.496102 -12.496102 -0.87869949 -1.8946052 0.42380423 -1.1652975 -12.496102 0 991400 -12.496181 -12.496181 -0.038470288 -0.059414318 0.13512424 -0.19112079 -12.496181 0 991500 -12.496182 -12.496182 0.15213581 0.13165852 0.22977791 0.094971014 -12.496182 0 991600 -12.496182 -12.496182 0.00064949165 0.010566049 -0.053256544 0.04463897 -12.496182 0 991700 -12.496182 -12.496182 -0.001561894 0.0030981072 -0.0038812217 -0.0039025675 -12.496182 0 991800 -12.496182 -12.496182 -0.0011049831 -0.0022409821 -0.0014641985 0.00039023139 -12.496182 0 991900 -12.496182 -12.496182 0.0014688546 0.0017537434 0.00078202839 0.001870792 -12.496182 0 992000 -12.496182 -12.496182 1.7047957e-05 -0.0014361341 0.0013510454 0.0001362326 -12.496182 0 992100 -12.496182 -12.496182 7.7590403e-07 9.0978923e-07 2.40473e-07 1.1774499e-06 -12.496182 0 992200 -12.496182 -12.496182 2.4161465e-07 5.9085425e-07 -2.7447815e-07 4.0846785e-07 -12.496182 0 992300 -12.496182 -12.496182 2.0192964e-09 3.3137415e-09 1.4644281e-09 1.2797197e-09 -12.496182 0 992354 -12.496182 -12.496182 9.5224698e-10 1.1357824e-10 1.2488031e-09 1.4943596e-09 -12.496182 0 Loop time of 2.29711 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4948353373 -12.496181977 -12.496181977 Force two-norm initial, final = 0.164356 6.88899e-12 Force max component initial, final = 0.159323 4.89266e-12 Final line search alpha, max atom move = 1 4.89266e-12 Iterations, force evaluations = 1091 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1696 | 2.1696 | 2.1696 | 0.0 | 94.45 Neigh | 0.011178 | 0.011178 | 0.011178 | 0.0 | 0.49 Comm | 0.027231 | 0.027231 | 0.027231 | 0.0 | 1.19 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.05 Other | | 0.0878 | | | 3.82 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 992354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992354 -12.484184 -12.484184 17.431842 2.3172103 -2.6455387 52.623853 -12.484184 0 992400 -12.48561 -12.48561 0.9099522 0.47544082 0.58869221 1.6657236 -12.48561 0 992500 -12.48567 -12.48567 -0.0064866516 0.081542913 -0.073017407 -0.02798546 -12.48567 0 992600 -12.48567 -12.48567 -0.0019493405 0.052728042 -0.038779193 -0.019796871 -12.48567 0 992700 -12.48567 -12.48567 0.060711531 0.067397812 0.017990188 0.096746592 -12.48567 0 992800 -12.485671 -12.485671 -0.006505983 -0.0076713575 -0.0049957549 -0.0068508367 -12.485671 0 992900 -12.485671 -12.485671 0.0004273603 0.0018647104 -6.7739699e-05 -0.00051488977 -12.485671 0 993000 -12.485671 -12.485671 0.0023257195 0.00050149498 0.0015172048 0.0049584589 -12.485671 0 993060 -12.485671 -12.485671 2.1451521e-07 2.595094e-07 2.6099919e-07 1.2303704e-07 -12.485671 0 Loop time of 1.49734 on 1 procs for 706 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 = -12.4841841167 -12.4856706171 -12.4856706171 Force two-norm initial, final = 0.176496 3.64478e-07 Force max component initial, final = 0.172409 7.90961e-08 Final line search alpha, max atom move = 0.5 3.95481e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 93.21 Neigh | 0.024017 | 0.024017 | 0.024017 | 0.0 | 1.60 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 1.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Other | | 0.05737 | | | 3.83 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 993060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993060 -12.474108 -12.474108 18.71819 2.0919663 -0.50667011 54.569274 -12.474108 0 993100 -12.475568 -12.475568 -0.96670814 -2.5804116 1.5655586 -1.8852714 -12.475568 0 993200 -12.475618 -12.475618 -0.24105726 -0.55472719 -0.12644367 -0.042000929 -12.475618 0 993300 -12.475619 -12.475619 -0.11052655 -0.028007758 -0.23751779 -0.066054109 -12.475619 0 993400 -12.475619 -12.475619 -0.053847922 -0.10652741 0.023714519 -0.078730877 -12.475619 0 993500 -12.475619 -12.475619 0.00057401025 0.00091229804 0.0019516135 -0.0011418808 -12.475619 0 993600 -12.475619 -12.475619 0.00020121274 -4.0075531e-06 0.00047323098 0.0001344148 -12.475619 0 Loop time of 1.13164 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 = -12.4741081951 -12.4756188854 -12.4756188854 Force two-norm initial, final = 0.182553 1.67809e-06 Force max component initial, final = 0.178885 1.55224e-06 Final line search alpha, max atom move = 1 1.55224e-06 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 93.02 Neigh | 0.020033 | 0.020033 | 0.020033 | 0.0 | 1.77 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 1.31 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.05 Other | | 0.04344 | | | 3.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 993600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993600 -12.465215 -12.465215 16.552775 0.15335872 -0.74486225 50.249829 -12.465215 0 993700 -12.4665 -12.4665 -0.28042872 -0.27059785 -0.25580988 -0.31487843 -12.4665 0 993800 -12.466503 -12.466503 -0.16975688 -0.35574654 -0.24210341 0.088579301 -12.466503 0 993900 -12.466503 -12.466503 0.0017621651 0.0031928526 0.0086235518 -0.0065299091 -12.466503 0 993961 -12.466503 -12.466503 3.2679356e-06 -3.201811e-06 1.0999617e-05 2.0060004e-06 -12.466503 0 Loop time of 0.757166 on 1 procs for 361 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4652153705 -12.4665028149 -12.4665028149 Force two-norm initial, final = 0.168077 4.79435e-07 Force max component initial, final = 0.164833 1.12826e-07 Final line search alpha, max atom move = 0.5 5.64132e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70427 | 0.70427 | 0.70427 | 0.0 | 93.01 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 1.79 Comm | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 1.30 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Other | | 0.02902 | | | 3.83 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 993961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993961 -12.457424 -12.457424 14.021638 -1.7765538 -0.60250258 44.443969 -12.457424 0 994000 -12.458394 -12.458394 -1.8231555 4.833437 -3.3870787 -6.9158246 -12.458394 0 994100 -12.458462 -12.458462 0.24109266 0.098969825 0.35196612 0.27234205 -12.458462 0 994200 -12.458463 -12.458463 -0.00042342543 -0.0030806106 -0.015945577 0.017755912 -12.458463 0 994300 -12.458463 -12.458463 -0.015373256 -0.017016783 -0.00957216 -0.019530826 -12.458463 0 994400 -12.458463 -12.458463 -0.0066407406 -0.010091035 -0.0057226037 -0.004108583 -12.458463 0 994500 -12.458463 -12.458463 0.0050079334 0.0018280276 0.0060885717 0.0071072008 -12.458463 0 994600 -12.458463 -12.458463 -0.00026758025 0.0008887051 -0.00066254115 -0.0010289047 -12.458463 0 994667 -12.458463 -12.458463 1.3105238e-08 -4.4702771e-08 9.5384303e-08 -1.1365817e-08 -12.458463 0 Loop time of 1.58709 on 1 procs for 706 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4574238454 -12.4584628753 -12.4584628753 Force two-norm initial, final = 0.148858 9.78282e-08 Force max component initial, final = 0.145875 2.00672e-08 Final line search alpha, max atom move = 0.5 1.00336e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4965 | 1.4965 | 1.4965 | 0.0 | 94.29 Neigh | 0.015255 | 0.015255 | 0.015255 | 0.0 | 0.96 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 1.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.05628 | | | 3.55 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 994667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994667 -12.459395 -12.459395 -1.5160075 -0.3647175 0.55425405 -4.737559 -12.459395 0 994700 -12.459407 -12.459407 0.10027394 0.38385125 0.10638335 -0.18941278 -12.459407 0 994800 -12.459408 -12.459408 0.099839887 0.28861035 -0.0086832727 0.019592582 -12.459408 0 994900 -12.459408 -12.459408 0.0070052939 0.061156081 -0.038014122 -0.002126077 -12.459408 0 995000 -12.459408 -12.459408 0.024535212 -0.0015104755 -0.0030643352 0.078180447 -12.459408 0 995100 -12.459408 -12.459408 -0.0042984524 0.014608327 -0.0056938883 -0.021809796 -12.459408 0 995200 -12.459408 -12.459408 0.0051423939 0.01295484 -0.0039206713 0.0063930134 -12.459408 0 995300 -12.459408 -12.459408 -0.0016295591 0.0011794637 -0.0040859625 -0.0019821786 -12.459408 0 995400 -12.459408 -12.459408 -0.0024959579 -0.0011290765 -0.00036163122 -0.005997166 -12.459408 0 995500 -12.459408 -12.459408 -0.00041743351 -0.00061792719 -0.00079216865 0.00015779532 -12.459408 0 995584 -12.459408 -12.459408 -8.0380356e-05 5.1140597e-05 -9.472546e-05 -0.00019755621 -12.459408 0 Loop time of 2.23981 on 1 procs for 917 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4593948278 -12.4594081407 -12.4594081407 Force two-norm initial, final = 0.0159929 8.0949e-07 Force max component initial, final = 0.0155584 6.48787e-07 Final line search alpha, max atom move = 1 6.48787e-07 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1437 | 2.1437 | 2.1437 | 0.0 | 95.71 Neigh | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.04 Comm | 0.022685 | 0.022685 | 0.022685 | 0.0 | 1.01 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.07148 | | | 3.19 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 995584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995584 -12.451673 -12.451673 12.008687 -2.3786054 -0.31242236 38.717089 -12.451673 0 995600 -12.452344 -12.452344 -3.258255 0.87327148 -8.189334 -2.4587023 -12.452344 0 995700 -12.452446 -12.452446 -0.13795369 -0.18910681 0.19809335 -0.42284761 -12.452446 0 995800 -12.452461 -12.452461 0.048871106 0.050427756 0.023701725 0.072483835 -12.452461 0 995900 -12.452461 -12.452461 -0.011444401 -0.013115604 -0.0035684879 -0.01764911 -12.452461 0 996000 -12.452461 -12.452461 0.023170354 0.025516155 0.030547817 0.013447091 -12.452461 0 996100 -12.452461 -12.452461 0.00029368518 0.00036981598 0.00030779173 0.00020344782 -12.452461 0 996190 -12.452461 -12.452461 -3.9749477e-05 4.4771511e-05 -6.4391219e-06 -0.00015758082 -12.452461 0 Loop time of 1.23467 on 1 procs for 606 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4516732239 -12.4524609767 -12.4524609767 Force two-norm initial, final = 0.129819 5.62295e-07 Force max component initial, final = 0.127141 5.17464e-07 Final line search alpha, max atom move = 1 5.17464e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 93.75 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 1.22 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 1.22 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.04623 | | | 3.74 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 996190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996190 -12.446049 -12.446049 10.015235 -2.5910661 -0.24340446 32.880175 -12.446049 0 996200 -12.44651 -12.44651 -5.9075247 -3.6923977 -8.1912152 -5.8389611 -12.44651 0 996300 -12.446622 -12.446622 -0.6972384 -1.545175 -0.20974082 -0.33679938 -12.446622 0 996400 -12.446623 -12.446623 -0.0012317309 0.015243887 -0.0027359017 -0.016203178 -12.446623 0 996500 -12.446623 -12.446623 -0.0078626883 -0.012648214 0.0012390309 -0.012178882 -12.446623 0 996600 -12.446623 -12.446623 -8.0113526e-05 0.0011571903 -0.00048170253 -0.00091582836 -12.446623 0 996700 -12.446623 -12.446623 -0.00050915846 -0.00031030495 -0.00075031165 -0.00046685879 -12.446623 0 996800 -12.446623 -12.446623 -1.1618283e-06 1.1592051e-06 -6.3196002e-06 1.6749103e-06 -12.446623 0 996806 -12.446623 -12.446623 2.9923859e-06 4.3013335e-06 2.9763331e-06 1.699491e-06 -12.446623 0 Loop time of 1.26617 on 1 procs for 616 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 = -12.4460490368 -12.4466225808 -12.4466225808 Force two-norm initial, final = 0.110396 2.00524e-08 Force max component initial, final = 0.108027 1.41386e-08 Final line search alpha, max atom move = 1 1.41386e-08 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 93.68 Neigh | 0.017989 | 0.017989 | 0.017989 | 0.0 | 1.42 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 1.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.05 Other | | 0.04644 | | | 3.67 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 996806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996806 -12.441416 -12.441416 8.797365 -1.9260158 0.15731626 28.160795 -12.441416 0 996900 -12.441823 -12.441823 0.075436203 -0.8013679 1.1697937 -0.14211721 -12.441823 0 997000 -12.441828 -12.441828 -0.035635345 -0.075480955 -0.13359948 0.1021744 -12.441828 0 997100 -12.441828 -12.441828 -0.011532597 -0.0027995727 -0.0095469568 -0.022251263 -12.441828 0 997200 -12.441828 -12.441828 0.00012253598 0.00025564573 0.00017940349 -6.7441297e-05 -12.441828 0 997300 -12.441828 -12.441828 -0.00012329836 -0.00020692355 0.00019486685 -0.00035783837 -12.441828 0 997325 -12.441828 -12.441828 -0.00014824216 -3.3378565e-05 -0.00030664858 -0.00010469933 -12.441828 0 Loop time of 0.990094 on 1 procs for 519 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 = -12.4414157609 -12.4418283711 -12.4418283711 Force two-norm initial, final = 0.0944089 1.09526e-06 Force max component initial, final = 0.09256 1.00824e-06 Final line search alpha, max atom move = 1 1.00824e-06 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92872 | 0.92872 | 0.92872 | 0.0 | 93.80 Neigh | 0.010911 | 0.010911 | 0.010911 | 0.0 | 1.10 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 1.25 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.05 Other | | 0.03747 | | | 3.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 997325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997325 -12.437756 -12.437756 6.9626111 -1.7207629 0.14545175 22.463144 -12.437756 0 997400 -12.438018 -12.438018 0.14827804 0.26706267 0.20965477 -0.031883314 -12.438018 0 997500 -12.438022 -12.438022 0.0084821505 0.01467388 0.010442881 0.00032969046 -12.438022 0 997600 -12.438022 -12.438022 0.00067274558 0.0025459202 0.0020607588 -0.0025884422 -12.438022 0 997670 -12.438022 -12.438022 0.00025786848 0.00043381359 0.00039702499 -5.7233151e-05 -12.438022 0 Loop time of 0.66961 on 1 procs for 345 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 = -12.4377561514 -12.4380221633 -12.4380221633 Force two-norm initial, final = 0.0753558 2.00574e-06 Force max component initial, final = 0.0738601 1.42687e-06 Final line search alpha, max atom move = 1 1.42687e-06 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62885 | 0.62885 | 0.62885 | 0.0 | 93.91 Neigh | 0.0064285 | 0.0064285 | 0.0064285 | 0.0 | 0.96 Comm | 0.0082688 | 0.0082688 | 0.0082688 | 0.0 | 1.23 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.05 Other | | 0.02565 | | | 3.83 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 997670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997670 -12.434997 -12.434997 5.226415 -1.3982593 0.11614607 16.961358 -12.434997 0 997700 -12.435141 -12.435141 -0.093032978 0.16435448 -0.085902338 -0.35755107 -12.435141 0 997800 -12.435151 -12.435151 -0.00020265931 0.080966428 -0.023695355 -0.057879051 -12.435151 0 997900 -12.435151 -12.435151 -0.031629832 -0.022821617 -0.047578226 -0.024489652 -12.435151 0 998000 -12.435151 -12.435151 -3.9336287e-05 -0.0039659359 -0.031218195 0.035066122 -12.435151 0 998100 -12.435151 -12.435151 0.0033638626 0.0011918158 0.005305315 0.0035944571 -12.435151 0 998200 -12.435151 -12.435151 0.0013416641 0.0016973786 0.0010801991 0.0012474146 -12.435151 0 998300 -12.435151 -12.435151 5.7318644e-05 7.4862774e-06 0.00010834408 5.6125571e-05 -12.435151 0 998381 -12.435151 -12.435151 -1.1992506e-07 -2.1357646e-06 1.244176e-06 5.3181343e-07 -12.435151 0 Loop time of 1.47551 on 1 procs for 711 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4349970399 -12.435150948 -12.435150948 Force two-norm initial, final = 0.0569281 1.53566e-08 Force max component initial, final = 0.0557868 7.0264e-09 Final line search alpha, max atom move = 0.5 3.5132e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 94.47 Neigh | 0.0096354 | 0.0096354 | 0.0096354 | 0.0 | 0.65 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 1.16 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.054 | | | 3.66 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 998381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998381 -12.433096 -12.433096 3.5810186 -1.0041628 0.076328666 11.67089 -12.433096 0 998400 -12.433158 -12.433158 -0.35860364 -1.4963231 0.30437965 0.11613254 -12.433158 0 998500 -12.43317 -12.43317 0.0003033062 0.0025743921 -0.017727512 0.016063039 -12.43317 0 998600 -12.43317 -12.43317 0.00016036446 0.00023544376 0.00084216428 -0.00059651467 -12.43317 0 998700 -12.43317 -12.43317 0.00010945373 -0.00065706141 0.00020537128 0.00078005132 -12.43317 0 998747 -12.43317 -12.43317 -0.00027531058 -0.00025972579 -0.00022827248 -0.00033793347 -12.43317 0 Loop time of 0.71661 on 1 procs for 366 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 = -12.4330957218 -12.4331697629 -12.4331697629 Force two-norm initial, final = 0.0391848 1.62975e-06 Force max component initial, final = 0.0383951 1.11174e-06 Final line search alpha, max atom move = 1 1.11174e-06 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67395 | 0.67395 | 0.67395 | 0.0 | 94.05 Neigh | 0.0052125 | 0.0052125 | 0.0052125 | 0.0 | 0.73 Comm | 0.0088797 | 0.0088797 | 0.0088797 | 0.0 | 1.24 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.05 Other | | 0.02813 | | | 3.92 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 998747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998747 -12.432022 -12.432022 2.0136031 -0.57095538 0.0323803 6.5793845 -12.432022 0 998800 -12.432045 -12.432045 0.11689733 0.13569325 -0.076791566 0.29179031 -12.432045 0 998900 -12.432045 -12.432045 0.025871046 0.029376577 0.035186843 0.013049719 -12.432045 0 999000 -12.432045 -12.432045 0.0589173 0.08953583 0.12796887 -0.0407528 -12.432045 0 999100 -12.432045 -12.432045 0.0041967518 0.05048096 -0.035576212 -0.0023144931 -12.432045 0 999200 -12.432045 -12.432045 -0.024205013 -0.038952843 -0.017965039 -0.015697155 -12.432045 0 999300 -12.432045 -12.432045 0.0027865162 0.0021598305 -0.0083132339 0.014512952 -12.432045 0 999400 -12.432045 -12.432045 0.00014726884 0.00021574933 0.00047861443 -0.00025255723 -12.432045 0 999500 -12.432045 -12.432045 4.3533778e-05 -0.00026003326 0.00073710578 -0.00034647119 -12.432045 0 999507 -12.432045 -12.432045 3.0686007e-06 8.3086638e-05 -1.9753122e-05 -5.4127713e-05 -12.432045 0 Loop time of 1.49713 on 1 procs for 760 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 = -12.4320215499 -12.4320454827 -12.4320454827 Force two-norm initial, final = 0.0220923 4.04263e-07 Force max component initial, final = 0.0216485 2.73412e-07 Final line search alpha, max atom move = 0.5 1.36706e-07 Iterations, force evaluations = 760 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 94.71 Neigh | 0.0022483 | 0.0022483 | 0.0022483 | 0.0 | 0.15 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 1.19 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.05 Other | | 0.05827 | | | 3.89 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: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 999507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999507 -12.431757 -12.431757 0.50851982 -0.12447391 -0.012546011 1.6625794 -12.431757 0 999600 -12.431759 -12.431759 0.0047885306 -0.0089853951 0.0013751969 0.02197579 -12.431759 0 999700 -12.431759 -12.431759 0.00083452004 0.0027287714 -0.0029466564 0.0027214451 -12.431759 0 999800 -12.431759 -12.431759 0.00028849294 0.0016457548 -2.8601262e-05 -0.00075167469 -12.431759 0 999900 -12.431759 -12.431759 -0.00011860496 -0.00027071809 -4.5293931e-05 -3.9802862e-05 -12.431759 0 999963 -12.431759 -12.431759 -2.3533093e-06 -5.0752296e-06 1.2481936e-06 -3.2328919e-06 -12.431759 0 Loop time of 0.858363 on 1 procs for 456 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 = -12.4317570243 -12.4317585805 -12.4317585805 Force two-norm initial, final = 0.00557772 3.00759e-08 Force max component initial, final = 0.00547099 1.67013e-08 Final line search alpha, max atom move = 0.5 8.35065e-09 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.813 | 0.813 | 0.813 | 0.0 | 94.71 Neigh | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.08 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 1.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.05 Other | | 0.03367 | | | 3.92 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 999963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999963 -12.432298 -12.432298 -0.95194513 0.31257763 -0.057326702 -3.1110863 -12.432298 0 1000000 -12.432303 -12.432303 0.087400457 -0.24608937 -0.053934167 0.56222491 -12.432303 0 1000100 -12.432304 -12.432304 -0.001558426 -0.0025965224 -0.0035360971 0.0014573416 -12.432304 0 1000200 -12.432304 -12.432304 -0.0026548209 -0.0039271953 -0.0019504435 -0.002086824 -12.432304 0 1000300 -12.432304 -12.432304 -0.00029528846 0.00034656803 -0.00012977039 -0.001102663 -12.432304 0 1000400 -12.432304 -12.432304 7.5369499e-05 4.1363308e-05 6.752867e-05 0.00011721652 -12.432304 0 1000500 -12.432304 -12.432304 1.173938e-05 2.2455479e-05 1.4006226e-05 -1.2435659e-06 -12.432304 0 1000600 -12.432304 -12.432304 -1.43229e-06 2.1594969e-06 6.7510592e-06 -1.3207426e-05 -12.432304 0 1000637 -12.432304 -12.432304 4.461522e-07 2.9405645e-07 4.5592505e-07 5.8847511e-07 -12.432304 0 Loop time of 1.79192 on 1 procs for 674 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 = -12.4322983022 -12.432303848 -12.432303848 Force two-norm initial, final = 0.010461 2.83773e-09 Force max component initial, final = 0.0102378 1.93652e-09 Final line search alpha, max atom move = 1 1.93652e-09 Iterations, force evaluations = 674 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7117 | 1.7117 | 1.7117 | 0.0 | 95.52 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Comm | 0.027827 | 0.027827 | 0.027827 | 0.0 | 1.55 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.04 Other | | 0.05088 | | | 2.84 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1000637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000637 -12.433655 -12.433655 -2.3837994 0.7213714 -0.10038876 -7.7723809 -12.433655 0 1000700 -12.433689 -12.433689 0.088265517 0.038874595 0.26187146 -0.035949508 -12.433689 0 1000800 -12.43369 -12.43369 0.086821781 0.18478393 0.12373355 -0.048052136 -12.43369 0 1000900 -12.43369 -12.43369 0.032392883 0.01339545 0.038662402 0.045120797 -12.43369 0 1001000 -12.433691 -12.433691 -0.0078955123 0.015903823 0.038143141 -0.077733501 -12.433691 0 1001100 -12.433691 -12.433691 -0.00813301 -0.0066342475 -0.0022919982 -0.015472784 -12.433691 0 1001200 -12.433691 -12.433691 -0.00041034944 -4.0953871e-05 -0.00048137122 -0.00070872322 -12.433691 0 1001300 -12.433691 -12.433691 -1.002795e-05 1.2581416e-06 -3.0394062e-05 -9.4792823e-07 -12.433691 0 1001400 -12.433691 -12.433691 1.6955713e-06 1.0808861e-05 -3.0536771e-06 -2.66847e-06 -12.433691 0 1001500 -12.433691 -12.433691 -4.2317553e-06 2.1369343e-05 -1.6461928e-05 -1.760268e-05 -12.433691 0 1001555 -12.433691 -12.433691 1.1742162e-06 2.9580391e-06 -1.5953293e-07 7.2414244e-07 -12.433691 0 Loop time of 1.83176 on 1 procs for 918 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 = -12.4336552591 -12.4336905436 -12.4336905436 Force two-norm initial, final = 0.0261139 1.12754e-08 Force max component initial, final = 0.0255757 9.7325e-09 Final line search alpha, max atom move = 1 9.7325e-09 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7266 | 1.7266 | 1.7266 | 0.0 | 94.26 Neigh | 0.0021143 | 0.0021143 | 0.0021143 | 0.0 | 0.12 Comm | 0.033435 | 0.033435 | 0.033435 | 0.0 | 1.83 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.06859 | | | 3.74 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1001555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001555 -12.435851 -12.435851 -3.8019214 1.0828195 -0.13996758 -12.348616 -12.435851 0 1001600 -12.435938 -12.435938 -0.15220015 -0.15814058 -0.15518769 -0.14327219 -12.435938 0 1001700 -12.43594 -12.43594 0.1732817 0.0090876615 0.29671673 0.2140407 -12.43594 0 1001800 -12.435941 -12.435941 0.024931757 -0.0046931767 0.16714596 -0.087657517 -12.435941 0 1001900 -12.435942 -12.435942 -0.0060305362 0.020675286 -0.034420895 -0.0043459999 -12.435942 0 1002000 -12.435942 -12.435942 0.047845937 0.030048802 0.082887223 0.030601786 -12.435942 0 1002100 -12.435942 -12.435942 0.0087583014 0.0066353992 0.017220348 0.0024191571 -12.435942 0 1002200 -12.435942 -12.435942 -0.00036368433 0.0013429042 -0.0011641044 -0.0012698528 -12.435942 0 1002300 -12.435942 -12.435942 1.9903122e-05 -0.00018008127 -0.00013550713 0.00037529777 -12.435942 0 1002385 -12.435942 -12.435942 -3.9960729e-05 -7.2548431e-05 -4.68537e-05 -4.8005569e-07 -12.435942 0 Loop time of 1.83473 on 1 procs for 830 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 = -12.4358512287 -12.4359420756 -12.4359420756 Force two-norm initial, final = 0.0414691 2.84418e-07 Force max component initial, final = 0.0406296 2.38652e-07 Final line search alpha, max atom move = 1 2.38652e-07 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7447 | 1.7447 | 1.7447 | 0.0 | 95.09 Neigh | 0.0032754 | 0.0032754 | 0.0032754 | 0.0 | 0.18 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 1.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.06176 | | | 3.37 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002385 -12.438922 -12.438922 -5.2187788 1.3763352 -0.17329759 -16.859374 -12.438922 0 1002400 -12.439069 -12.439069 1.1454242 3.443277 1.1196625 -1.126667 -12.439069 0 1002500 -12.439086 -12.439086 0.38301695 0.55247715 -0.012568084 0.60914178 -12.439086 0 1002600 -12.439092 -12.439092 -0.26743458 -0.23777652 -0.49640613 -0.068121068 -12.439092 0 1002700 -12.439093 -12.439093 0.15631177 0.118059 0.32031425 0.030562071 -12.439093 0 1002800 -12.439095 -12.439095 -0.0037193319 0.0061757431 -0.012449873 -0.0048838659 -12.439095 0 1002900 -12.439095 -12.439095 -0.0047936236 -0.0056085886 -0.0065885808 -0.0021837016 -12.439095 0 1003000 -12.439095 -12.439095 -0.00044916314 -0.0018489453 0.0013042741 -0.00080281821 -12.439095 0 1003100 -12.439095 -12.439095 0.00034667241 0.00018693625 0.00081725605 3.5824923e-05 -12.439095 0 1003200 -12.439095 -12.439095 -9.3515517e-06 -6.1260858e-06 -2.2270804e-05 3.4223492e-07 -12.439095 0 1003300 -12.439095 -12.439095 8.7132515e-08 9.0169463e-08 1.8740188e-07 -1.6173793e-08 -12.439095 0 1003308 -12.439095 -12.439095 -5.3587227e-07 -9.3517777e-08 -1.7359938e-06 2.218948e-07 -12.439095 0 Loop time of 2.40498 on 1 procs for 923 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4389221648 -12.4390950099 -12.4390950099 Force two-norm initial, final = 0.0565866 5.77536e-09 Force max component initial, final = 0.0554607 5.70943e-09 Final line search alpha, max atom move = 1 5.70943e-09 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2705 | 2.2705 | 2.2705 | 0.0 | 94.41 Neigh | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.88 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 0.94 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.04 Other | | 0.08969 | | | 3.73 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1003308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003308 -12.442915 -12.442915 -6.6426228 1.5781471 -0.1953909 -21.310625 -12.442915 0 1003400 -12.443193 -12.443193 0.061741585 -0.059989605 0.10293707 0.14227729 -12.443193 0 1003500 -12.443196 -12.443196 -0.09152887 -0.19836805 -0.11511994 0.038901385 -12.443196 0 1003600 -12.443196 -12.443196 0.19400048 0.18853284 0.063333677 0.33013491 -12.443196 0 1003700 -12.443197 -12.443197 -0.028361931 0.059821964 -0.077579773 -0.067327983 -12.443197 0 1003800 -12.443197 -12.443197 0.0033130325 0.00045844358 0.007097917 0.002382737 -12.443197 0 1003900 -12.443197 -12.443197 9.5079877e-05 7.2988128e-05 4.2473404e-05 0.0001697781 -12.443197 0 1003945 -12.443197 -12.443197 5.3905328e-05 -3.7092223e-05 6.9931441e-05 0.00012887677 -12.443197 0 Loop time of 1.55055 on 1 procs for 637 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4429147015 -12.4431967969 -12.4431967969 Force two-norm initial, final = 0.0714819 5.22808e-07 Force max component initial, final = 0.0700857 4.23844e-07 Final line search alpha, max atom move = 1 4.23844e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 94.74 Neigh | 0.010286 | 0.010286 | 0.010286 | 0.0 | 0.66 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 1.13 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.05282 | | | 3.41 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1003945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003945 -12.447908 -12.447908 -7.4139902 2.541143 -0.093470557 -24.689643 -12.447908 0 1004000 -12.448291 -12.448291 -0.12040615 -0.26712131 -0.10457739 0.010480249 -12.448291 0 1004100 -12.448299 -12.448299 -0.47579086 -0.41492118 -0.45415911 -0.5582923 -12.448299 0 1004200 -12.448302 -12.448302 -0.10953029 -0.12475541 -0.29792549 0.094090027 -12.448302 0 1004300 -12.448307 -12.448307 0.031937196 0.027797316 0.043032508 0.024981763 -12.448307 0 1004400 -12.448311 -12.448311 -0.010739563 -0.026034416 0.054508125 -0.060692399 -12.448311 0 1004500 -12.448311 -12.448311 -0.00067376999 -0.0013484231 -0.00048537477 -0.0001875121 -12.448311 0 1004600 -12.448311 -12.448311 9.8410164e-05 6.4675615e-05 4.5495618e-05 0.00018505926 -12.448311 0 1004652 -12.448311 -12.448311 -3.9807403e-08 -1.1682307e-07 9.6714581e-08 -9.9313719e-08 -12.448311 0 Loop time of 1.70084 on 1 procs for 707 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4479084041 -12.4483105159 -12.4483105159 Force two-norm initial, final = 0.0830959 1.68395e-08 Force max component initial, final = 0.0811722 3.30691e-09 Final line search alpha, max atom move = 0.5 1.65345e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5789 | 1.5789 | 1.5789 | 0.0 | 92.83 Neigh | 0.02309 | 0.02309 | 0.02309 | 0.0 | 1.36 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 2.28 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.05918 | | | 3.48 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004652 -12.453928 -12.453928 -9.5149959 1.5434349 -0.17495715 -29.913466 -12.453928 0 1004700 -12.454463 -12.454463 1.2355089 1.419894 0.99767112 1.2889617 -12.454463 0 1004800 -12.454491 -12.454491 0.77942241 0.84329853 0.31620788 1.1787608 -12.454491 0 1004900 -12.454508 -12.454508 0.095796815 -0.019250346 -0.075793901 0.38243469 -12.454508 0 1005000 -12.454509 -12.454509 -0.031864025 0.1613583 -0.16161892 -0.09533145 -12.454509 0 1005100 -12.45451 -12.45451 -0.032164985 -0.032969497 -0.083893276 0.020367819 -12.45451 0 1005200 -12.45451 -12.45451 -0.032984763 -0.056599412 -0.03824477 -0.0041101075 -12.45451 0 1005300 -12.45451 -12.45451 -0.024032336 -0.030819199 -0.020637766 -0.020640041 -12.45451 0 1005400 -12.45451 -12.45451 -0.00026452643 -0.0003230556 -0.00043315956 -3.7364133e-05 -12.45451 0 1005500 -12.45451 -12.45451 9.9360774e-05 0.00012519387 -8.8380858e-06 0.00018172654 -12.45451 0 1005600 -12.45451 -12.45451 3.1800833e-05 7.3298227e-05 4.6840877e-05 -2.4736606e-05 -12.45451 0 1005618 -12.45451 -12.45451 4.2314383e-05 6.4996838e-05 3.3493182e-05 2.8453128e-05 -12.45451 0 Loop time of 2.0784 on 1 procs for 966 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 = -12.453928087 -12.4545097321 -12.4545097321 Force two-norm initial, final = 0.100184 2.58018e-07 Force max component initial, final = 0.0983104 2.13502e-07 Final line search alpha, max atom move = 1 2.13502e-07 Iterations, force evaluations = 966 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9462 | 1.9462 | 1.9462 | 0.0 | 93.64 Neigh | 0.025026 | 0.025026 | 0.025026 | 0.0 | 1.20 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 1.25 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.05 Other | | 0.08009 | | | 3.85 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1005618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005618 -12.461063 -12.461063 -10.256841 2.2019095 -0.029767589 -32.942665 -12.461063 0 1005700 -12.46177 -12.46177 -1.8874737 -2.4575296 -4.0872795 0.88238797 -12.46177 0 1005800 -12.461794 -12.461794 0.51562485 0.44887748 0.77358193 0.32441514 -12.461794 0 1005900 -12.461805 -12.461805 0.18791671 -0.015851467 0.69256141 -0.1129598 -12.461805 0 1006000 -12.461806 -12.461806 0.013946412 0.10194251 -0.092616385 0.032513106 -12.461806 0 1006100 -12.461806 -12.461806 -0.031386106 -0.052168519 -0.040494949 -0.0014948488 -12.461806 0 1006200 -12.461806 -12.461806 -0.012450553 -0.0173631 -0.0043482462 -0.015640312 -12.461806 0 1006300 -12.461806 -12.461806 -0.0073329505 -0.00063565469 -0.0037299667 -0.01763323 -12.461806 0 1006400 -12.461806 -12.461806 0.0014778386 0.0030369926 0.0022754237 -0.00087890059 -12.461806 0 1006500 -12.461806 -12.461806 1.5392857e-05 -1.1495914e-05 1.1667364e-05 4.6007121e-05 -12.461806 0 1006559 -12.461806 -12.461806 -2.1077604e-07 -1.8764357e-07 -2.8116615e-07 -1.635184e-07 -12.461806 0 Loop time of 2.35066 on 1 procs for 941 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.461063133 -12.4618060765 -12.4618060765 Force two-norm initial, final = 0.110503 1.76005e-09 Force max component initial, final = 0.108216 9.23231e-10 Final line search alpha, max atom move = 1 9.23231e-10 Iterations, force evaluations = 941 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1828 | 2.1828 | 2.1828 | 0.0 | 92.86 Neigh | 0.031426 | 0.031426 | 0.031426 | 0.0 | 1.34 Comm | 0.027181 | 0.027181 | 0.027181 | 0.0 | 1.16 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.05 Other | | 0.108 | | | 4.59 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1006559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006559 -12.469286 -12.469286 -12.587663 0.33562695 0.20689791 -38.305515 -12.469286 0 1006600 -12.470209 -12.470209 0.12475963 -2.6141941 1.5429638 1.4455092 -12.470209 0 1006700 -12.470261 -12.470261 0.0047704534 -0.0045208587 0.02953495 -0.010702731 -12.470261 0 1006800 -12.470262 -12.470262 0.0044194628 -0.037430945 0.0052524907 0.045436842 -12.470262 0 1006900 -12.470262 -12.470262 0.0018121039 0.00219537 0.00049713392 0.0027438078 -12.470262 0 1007000 -12.470262 -12.470262 -0.0032971783 -0.005981261 0.00072674668 -0.0046370206 -12.470262 0 1007100 -12.470262 -12.470262 0.0042730374 0.0035716987 0.0045973262 0.0046500871 -12.470262 0 1007200 -12.470262 -12.470262 -0.001739574 -0.00075138827 -0.0029138993 -0.0015534344 -12.470262 0 1007300 -12.470262 -12.470262 -0.0018507525 -0.0018232148 -0.0021847264 -0.0015443164 -12.470262 0 1007343 -12.470262 -12.470262 -9.1371088e-05 0.00022759104 -9.6739596e-05 -0.00040496471 -12.470262 0 Loop time of 2.00911 on 1 procs for 784 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 = -12.4692860934 -12.4702616938 -12.4702616938 Force two-norm initial, final = 0.128025 1.57902e-06 Force max component initial, final = 0.125771 1.32969e-06 Final line search alpha, max atom move = 1 1.32969e-06 Iterations, force evaluations = 784 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.862 | 1.862 | 1.862 | 0.0 | 92.68 Neigh | 0.052505 | 0.052505 | 0.052505 | 0.0 | 2.61 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 1.13 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.05 Other | | 0.07078 | | | 3.52 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 1007343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007343 -12.478661 -12.478661 -14.45779 -2.1754898 0.25156318 -41.449442 -12.478661 0 1007400 -12.479749 -12.479749 2.2440348 5.6749523 8.5912039 -7.5340517 -12.479749 0 1007500 -12.47983 -12.47983 0.13045156 -0.15400891 0.19756645 0.34779713 -12.47983 0 1007600 -12.479833 -12.479833 -0.019010351 -0.0032553626 -0.026151965 -0.027623726 -12.479833 0 1007700 -12.479834 -12.479834 0.0023016624 0.0025760819 0.002580575 0.0017483303 -12.479834 0 1007800 -12.479834 -12.479834 0.00028923202 0.00033372379 0.00037678263 0.00015718964 -12.479834 0 1007832 -12.479834 -12.479834 -1.0644302e-05 3.0411311e-05 1.6926811e-05 -7.9271028e-05 -12.479834 0 Loop time of 1.16913 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4786609333 -12.4798335486 -12.4798335486 Force two-norm initial, final = 0.138708 2.84471e-07 Force max component initial, final = 0.136015 2.60129e-07 Final line search alpha, max atom move = 1 2.60129e-07 Iterations, force evaluations = 489 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 91.95 Neigh | 0.033395 | 0.033395 | 0.033395 | 0.0 | 2.86 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.35 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.04433 | | | 3.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007832 -12.488856 -12.488856 -13.854696 -0.988713 1.1007137 -41.676088 -12.488856 0 1007900 -12.490055 -12.490055 -0.35312354 0.80239915 -0.81389107 -1.0478787 -12.490055 0 1008000 -12.490087 -12.490087 0.0058667194 0.075452427 0.079147531 -0.1369998 -12.490087 0 1008100 -12.490087 -12.490087 0.029275052 0.037912656 0.05044146 -0.00052895983 -12.490087 0 1008200 -12.490087 -12.490087 -0.045632323 -0.10136979 0.038878631 -0.074405806 -12.490087 0 1008300 -12.490087 -12.490087 -0.00043229242 -0.0011165444 0.00020431947 -0.00038465233 -12.490087 0 1008400 -12.490087 -12.490087 -0.00021577438 -0.001033481 0.00022509163 0.00016106624 -12.490087 0 1008434 -12.490087 -12.490087 -9.8810043e-06 -3.8281206e-05 -8.2567511e-06 1.6894944e-05 -12.490087 0 Loop time of 1.49555 on 1 procs for 602 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 = -12.4888561718 -12.4900873873 -12.4900873873 Force two-norm initial, final = 0.139453 1.54619e-07 Force max component initial, final = 0.13667 1.25446e-07 Final line search alpha, max atom move = 1 1.25446e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3795 | 1.3795 | 1.3795 | 0.0 | 92.24 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 1.83 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 1.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.0699 | | | 4.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1008434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008434 -12.49919 -12.49919 -13.778523 -2.7097394 2.017916 -40.643747 -12.49919 0 1008500 -12.50034 -12.50034 0.099761537 -0.098438998 -1.7342449 2.1319685 -12.50034 0 1008600 -12.50038 -12.50038 -0.035397102 -0.079624808 -0.051403119 0.02483662 -12.50038 0 1008700 -12.500381 -12.500381 -0.085405466 -0.151508 -0.061384353 -0.043324047 -12.500381 0 1008800 -12.500381 -12.500381 0.039331263 -0.017023534 -0.036774079 0.1717914 -12.500381 0 1008900 -12.500381 -12.500381 -0.0010112332 -0.01209304 0.016213729 -0.0071543882 -12.500381 0 1009000 -12.500381 -12.500381 -0.00026244675 -0.00076549461 0.0011700816 -0.0011919272 -12.500381 0 1009100 -12.500381 -12.500381 0.00022264096 0.00056462862 0.00056756064 -0.00046426639 -12.500381 0 1009143 -12.500381 -12.500381 3.232153e-07 -9.7987233e-06 9.060733e-06 1.7076362e-06 -12.500381 0 Loop time of 2.16811 on 1 procs for 709 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4991902481 -12.500381074 -12.500381074 Force two-norm initial, final = 0.136377 1.59505e-07 Force max component initial, final = 0.133204 3.20916e-08 Final line search alpha, max atom move = 0.5 1.60458e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.046 | 2.046 | 2.046 | 0.0 | 94.37 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 1.04 Comm | 0.020191 | 0.020191 | 0.020191 | 0.0 | 0.93 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.04 Other | | 0.07841 | | | 3.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1009143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009143 -12.508771 -12.508771 -12.852182 -5.4456725 3.23245 -36.343324 -12.508771 0 1009200 -12.509689 -12.509689 0.22781904 1.4988352 0.16454042 -0.9799185 -12.509689 0 1009300 -12.50973 -12.50973 -0.088116812 -0.15080761 -0.030287668 -0.083255156 -12.50973 0 1009400 -12.509731 -12.509731 0.00075013803 0.00018268166 0.058917277 -0.056849545 -12.509731 0 1009500 -12.509731 -12.509731 -0.0035130136 -0.10134851 -0.044827764 0.13563723 -12.509731 0 1009600 -12.509731 -12.509731 0.0099448363 -0.014116551 0.04585978 -0.0019087203 -12.509731 0 1009700 -12.509731 -12.509731 -0.0054324221 0.017117519 -0.03035056 -0.0030642258 -12.509731 0 1009800 -12.509731 -12.509731 -0.0066541749 -0.013039156 -0.00040924372 -0.0065141252 -12.509731 0 1009900 -12.509731 -12.509731 -0.0096609829 -0.015023023 -0.011277054 -0.0026828708 -12.509731 0 1010000 -12.509731 -12.509731 0.00025923218 -0.0014967603 -0.00059430197 0.0028687588 -12.509731 0 1010100 -12.509731 -12.509731 0.0011432912 0.0010702564 0.0011117562 0.0012478609 -12.509731 0 1010104 -12.509731 -12.509731 0.00026544831 0.00027148642 0.0001757809 0.00034907759 -12.509731 0 Loop time of 2.66116 on 1 procs for 961 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 = -12.5087705488 -12.5097314947 -12.5097314947 Force two-norm initial, final = 0.123318 1.6117e-06 Force max component initial, final = 0.119041 1.14353e-06 Final line search alpha, max atom move = 1 1.14353e-06 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4709 | 2.4709 | 2.4709 | 0.0 | 92.85 Neigh | 0.052911 | 0.052911 | 0.052911 | 0.0 | 1.99 Comm | 0.051556 | 0.051556 | 0.051556 | 0.0 | 1.94 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.04 Other | | 0.08452 | | | 3.18 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1010104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010104 -12.516368 -12.516368 -10.08041 -7.4741969 5.1390196 -27.906054 -12.516368 0 1010200 -12.51691 -12.51691 0.23281634 0.72435575 -0.10417956 0.078272815 -12.51691 0 1010300 -12.516923 -12.516923 0.2454143 0.17315288 1.0388017 -0.47571165 -12.516923 0 1010400 -12.516926 -12.516926 -0.024526833 -0.043648836 0.0071989716 -0.037130635 -12.516926 0 1010500 -12.516926 -12.516926 -0.0024157293 -0.011155952 -0.012795122 0.016703885 -12.516926 0 1010600 -12.516926 -12.516926 -2.9190161e-05 -0.00012983615 -0.00039882098 0.00044108665 -12.516926 0 1010700 -12.516926 -12.516926 2.1457637e-05 -0.00025430906 5.6078723e-05 0.00026260325 -12.516926 0 1010775 -12.516926 -12.516926 2.5159543e-05 0.00036413221 -3.6271333e-05 -0.00025238225 -12.516926 0 Loop time of 1.47727 on 1 procs for 671 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 = -12.5163675163 -12.5169264809 -12.5169264809 Force two-norm initial, final = 0.097961 1.46e-06 Force max component initial, final = 0.0913568 1.19168e-06 Final line search alpha, max atom move = 1 1.19168e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 93.40 Neigh | 0.013786 | 0.013786 | 0.013786 | 0.0 | 0.93 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 2.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.05054 | | | 3.42 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 33 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 : 1010775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010775 -12.520711 -12.520711 -5.7437067 -9.0119075 7.2818915 -15.501104 -12.520711 0 1010800 -12.520865 -12.520865 -0.30540031 -0.07641168 -3.0861914 2.2464022 -12.520865 0 1010900 -12.520882 -12.520882 -0.0035775679 -0.0087889776 -0.0050140836 0.0030703577 -12.520882 0 1011000 -12.520882 -12.520882 0.030230143 0.043053427 0.00063172971 0.047005273 -12.520882 0 1011100 -12.520882 -12.520882 1.0149632e-05 -0.00047241548 0.0003316352 0.00017122918 -12.520882 0 1011183 -12.520882 -12.520882 0.00038306713 0.00056484609 0.00055458779 2.9767506e-05 -12.520882 0 Loop time of 0.921796 on 1 procs for 408 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 = -12.5207105093 -12.5208824081 -12.5208824081 Force two-norm initial, final = 0.0642444 2.63384e-06 Force max component initial, final = 0.050728 1.8484e-06 Final line search alpha, max atom move = 1 1.8484e-06 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87511 | 0.87511 | 0.87511 | 0.0 | 94.94 Neigh | 0.0048585 | 0.0048585 | 0.0048585 | 0.0 | 0.53 Comm | 0.0099552 | 0.0099552 | 0.0099552 | 0.0 | 1.08 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.03138 | | | 3.40 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1011183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011183 -12.521329 -12.521329 -0.73325011 -9.6734751 9.1500829 -1.6763581 -12.521329 0 1011200 -12.521338 -12.521338 -0.035679241 -0.0803449 -0.14875888 0.12206606 -12.521338 0 1011300 -12.521338 -12.521338 -0.033250909 0.01233531 -0.0044685779 -0.10761946 -12.521338 0 1011400 -12.521338 -12.521338 0.06762077 0.049794167 0.059617496 0.093450646 -12.521338 0 1011500 -12.521338 -12.521338 -0.0068713638 -0.010356721 -0.0083546712 -0.001902699 -12.521338 0 1011600 -12.521338 -12.521338 -6.2314597e-05 5.507048e-05 -0.000108395 -0.00013361927 -12.521338 0 1011700 -12.521338 -12.521338 -5.4886757e-05 -2.1725826e-05 -8.0652132e-05 -6.2282312e-05 -12.521338 0 1011715 -12.521338 -12.521338 -1.0918869e-06 2.5982593e-06 -5.0005037e-06 -8.7341615e-07 -12.521338 0 Loop time of 1.03382 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.5213290996 -12.5213380173 -12.5213380173 Force two-norm initial, final = 0.0439263 3.10079e-08 Force max component initial, final = 0.0316507 1.6357e-08 Final line search alpha, max atom move = 0.5 8.17852e-09 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98064 | 0.98064 | 0.98064 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 1.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.05 Other | | 0.04031 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1011715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011715 -12.518861 -12.518861 3.9990146 -8.4858439 10.178648 10.30424 -12.518861 0 1011800 -12.518935 -12.518935 0.13355899 -0.37909783 0.27257871 0.50719609 -12.518935 0 1011900 -12.518936 -12.518936 0.031517731 0.036116762 0.03987364 0.01856279 -12.518936 0 1012000 -12.518936 -12.518936 0.015528129 0.016270489 0.0074049337 0.022908966 -12.518936 0 1012100 -12.518936 -12.518936 0.0057132729 0.018134555 0.0028941783 -0.0038889151 -12.518936 0 1012200 -12.518936 -12.518936 -0.0014144991 -0.0010457654 -0.0038512382 0.00065350614 -12.518936 0 1012300 -12.518936 -12.518936 0.00019562932 0.00048387494 0.00017900197 -7.5988944e-05 -12.518936 0 1012400 -12.518936 -12.518936 -5.5016571e-05 -6.6269028e-05 -0.00011405561 1.527492e-05 -12.518936 0 1012427 -12.518936 -12.518936 -3.4603109e-06 -3.5231699e-06 -3.9565305e-06 -2.9012323e-06 -12.518936 0 Loop time of 1.49509 on 1 procs for 712 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5188610079 -12.5189358611 -12.5189358611 Force two-norm initial, final = 0.0553967 9.63328e-08 Force max component initial, final = 0.0337137 2.23016e-08 Final line search alpha, max atom move = 0.5 1.11508e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4182 | 1.4182 | 1.4182 | 0.0 | 94.85 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.15 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 1.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.05 Other | | 0.05661 | | | 3.79 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1012427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012427 -12.514625 -12.514625 6.4860024 -8.4894252 10.154589 17.792843 -12.514625 0 1012500 -12.514825 -12.514825 0.1315098 0.053674408 1.802347 -1.461492 -12.514825 0 1012600 -12.514828 -12.514828 -0.0041938951 -0.01275372 -0.0070618703 0.0072339055 -12.514828 0 1012700 -12.514828 -12.514828 0.02000315 0.010746083 0.039748991 0.0095143757 -12.514828 0 1012800 -12.514828 -12.514828 -0.0042512568 0.0017499424 -0.0058455756 -0.0086581371 -12.514828 0 1012900 -12.514828 -12.514828 0.00095788377 -6.6392893e-05 0.0018444148 0.0010956294 -12.514828 0 1013000 -12.514828 -12.514828 0.00059810269 0.0018898583 0.00052722541 -0.00062277562 -12.514828 0 1013100 -12.514828 -12.514828 0.00020356148 0.00014935193 -7.086593e-05 0.00053219843 -12.514828 0 1013146 -12.514828 -12.514828 1.7615749e-05 5.7640435e-05 -2.3893123e-05 1.9099935e-05 -12.514828 0 Loop time of 1.52539 on 1 procs for 719 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5146253105 -12.5148276545 -12.5148276545 Force two-norm initial, final = 0.073621 2.77684e-07 Force max component initial, final = 0.0582225 1.88693e-07 Final line search alpha, max atom move = 0.5 9.43467e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4408 | 1.4408 | 1.4408 | 0.0 | 94.46 Neigh | 0.0093808 | 0.0093808 | 0.0093808 | 0.0 | 0.61 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 1.17 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.05651 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1013146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013146 -12.509782 -12.509782 7.3178561 -7.3874956 8.5557064 20.785357 -12.509782 0 1013200 -12.510039 -12.510039 0.087192559 -0.033573687 0.87131996 -0.5761686 -12.510039 0 1013300 -12.510047 -12.510047 -0.28343981 -0.20441084 -0.14475064 -0.50115795 -12.510047 0 1013400 -12.510048 -12.510048 -0.0038639717 0.065162383 -0.04399257 -0.032761729 -12.510048 0 1013500 -12.510048 -12.510048 -0.0051930029 -0.007111037 0.00097533983 -0.0094433116 -12.510048 0 1013600 -12.510048 -12.510048 -0.003932719 0.0016617424 0.003898491 -0.017358391 -12.510048 0 1013700 -12.510048 -12.510048 -0.00025637347 -0.0016223938 0.00018641203 0.00066686132 -12.510048 0 1013800 -12.510048 -12.510048 0.0027751227 0.0026572719 0.0034380813 0.0022300148 -12.510048 0 1013900 -12.510048 -12.510048 0.00010408734 0.0001191427 0.00012057036 7.2548966e-05 -12.510048 0 1014000 -12.510048 -12.510048 1.4386983e-06 -9.0973785e-07 3.6211938e-06 1.604639e-06 -12.510048 0 1014043 -12.510048 -12.510048 -4.6804022e-06 -6.4530387e-06 -5.4449353e-06 -2.1432328e-06 -12.510048 0 Loop time of 1.75459 on 1 procs for 897 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 = -12.5097821262 -12.510047817 -12.510047817 Force two-norm initial, final = 0.0787673 2.85367e-08 Force max component initial, final = 0.0680285 2.11287e-08 Final line search alpha, max atom move = 1 2.11287e-08 Iterations, force evaluations = 897 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6606 | 1.6606 | 1.6606 | 0.0 | 94.64 Neigh | 0.005491 | 0.005491 | 0.005491 | 0.0 | 0.31 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 1.18 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.05 Other | | 0.06678 | | | 3.81 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1014043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014043 -12.505124 -12.505124 7.5280834 -5.8191138 7.8862172 20.517147 -12.505124 0 1014100 -12.505388 -12.505388 0.0071201388 -0.5681526 0.020259937 0.56925308 -12.505388 0 1014200 -12.505405 -12.505405 -0.22618583 0.24725482 -0.21268624 -0.71312607 -12.505405 0 1014300 -12.505405 -12.505405 0.010525693 0.015235094 0.0085673701 0.0077746158 -12.505405 0 1014400 -12.505405 -12.505405 0.0052404207 0.038565206 0.030263639 -0.053107583 -12.505405 0 1014500 -12.505405 -12.505405 0.0009612525 0.0042996078 -0.002247913 0.00083206272 -12.505405 0 1014600 -12.505405 -12.505405 8.916873e-05 -0.00030629796 0.00019894464 0.0003748595 -12.505405 0 1014623 -12.505405 -12.505405 -1.4421012e-05 -9.3817487e-05 -1.3058452e-06 5.1860296e-05 -12.505405 0 Loop time of 1.1794 on 1 procs for 580 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 = -12.5051242568 -12.505404843 -12.505404843 Force two-norm initial, final = 0.0757613 3.70003e-07 Force max component initial, final = 0.0671663 3.07251e-07 Final line search alpha, max atom move = 1 3.07251e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 94.05 Neigh | 0.011336 | 0.011336 | 0.011336 | 0.0 | 0.96 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 1.20 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.05 Other | | 0.04401 | | | 3.73 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1014623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014623 -12.501168 -12.501168 6.5152278 -4.4381825 6.2494525 17.734413 -12.501168 0 1014700 -12.501356 -12.501356 -0.0073629871 -0.230085 0.88502105 -0.677025 -12.501356 0 1014800 -12.501358 -12.501358 0.015315627 0.0074731156 0.027267905 0.011205862 -12.501358 0 1014900 -12.501358 -12.501358 0.015223655 0.020783125 -0.037174937 0.062062777 -12.501358 0 1015000 -12.501358 -12.501358 0.0085027431 0.0099551938 -0.0082588781 0.023811914 -12.501358 0 1015100 -12.501358 -12.501358 0.0039345316 0.0052181994 0.0043929565 0.0021924391 -12.501358 0 1015200 -12.501358 -12.501358 1.171755e-05 -0.00011409603 -5.5971786e-05 0.00020522047 -12.501358 0 1015300 -12.501358 -12.501358 -8.9779301e-06 -6.9825342e-06 -5.4374237e-06 -1.4513832e-05 -12.501358 0 1015329 -12.501358 -12.501358 -3.0717482e-09 -3.1504527e-09 -6.5187711e-10 -5.4129148e-09 -12.501358 0 Loop time of 1.38404 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5011678642 -12.501357749 -12.501357749 Force two-norm initial, final = 0.0644115 1.28185e-09 Force max component initial, final = 0.0580726 2.69905e-10 Final line search alpha, max atom move = 0.5 1.34952e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 94.12 Neigh | 0.011234 | 0.011234 | 0.011234 | 0.0 | 0.81 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 1.22 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.05245 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1015329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015329 -12.498083 -12.498083 4.7165602 -3.7436588 4.2460266 13.647313 -12.498083 0 1015400 -12.498194 -12.498194 0.10925712 0.088629189 0.076357589 0.16278457 -12.498194 0 1015500 -12.498195 -12.498195 0.014143796 -0.026123664 -0.042502165 0.11105722 -12.498195 0 1015600 -12.498195 -12.498195 0.030290521 -0.0017303048 0.082132666 0.010469201 -12.498195 0 1015700 -12.498195 -12.498195 0.0069655066 0.014569249 0.013484987 -0.007157716 -12.498195 0 1015800 -12.498195 -12.498195 0.0028310416 0.00014879939 0.0037644589 0.0045798665 -12.498195 0 1015900 -12.498195 -12.498195 -0.00057494152 -0.0016910132 0.0010102787 -0.00104409 -12.498195 0 1016000 -12.498195 -12.498195 -0.00023435087 -0.0019207511 0.0014287949 -0.00021109645 -12.498195 0 1016100 -12.498195 -12.498195 0.00070234283 0.0012223461 0.00050088454 0.00038379782 -12.498195 0 1016200 -12.498195 -12.498195 3.3504064e-05 2.6646018e-05 6.8132422e-05 5.7337505e-06 -12.498195 0 1016300 -12.498195 -12.498195 9.7007643e-07 4.8339958e-07 1.2566428e-06 1.1701869e-06 -12.498195 0 1016385 -12.498195 -12.498195 -1.4768732e-09 -2.0733854e-08 -3.6867124e-08 5.3170359e-08 -12.498195 0 Loop time of 2.07234 on 1 procs for 1056 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4980828508 -12.4981954872 -12.4981954872 Force two-norm initial, final = 0.0492656 2.53952e-10 Force max component initial, final = 0.0446989 1.74142e-10 Final line search alpha, max atom move = 0.5 8.70711e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9639 | 1.9639 | 1.9639 | 0.0 | 94.76 Neigh | 0.002435 | 0.002435 | 0.002435 | 0.0 | 0.12 Comm | 0.024861 | 0.024861 | 0.024861 | 0.0 | 1.20 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.05 Other | | 0.08008 | | | 3.86 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1016385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016385 -12.496 -12.496 3.369576 -1.9969026 2.9566007 9.1490299 -12.496 0 1016400 -12.496042 -12.496042 -2.3328331 -3.7963392 -0.2174094 -2.9847508 -12.496042 0 1016500 -12.496051 -12.496051 0.003110869 -0.0065817236 -0.0073486944 0.023263025 -12.496051 0 1016600 -12.496051 -12.496051 0.027434849 0.028094671 0.029446381 0.024763493 -12.496051 0 1016700 -12.496051 -12.496051 -4.4668775e-05 0.019054725 0.015200354 -0.034389086 -12.496051 0 1016800 -12.496051 -12.496051 -4.3777506e-05 -4.6246677e-05 0.00022038038 -0.00030546622 -12.496051 0 1016861 -12.496051 -12.496051 0.00025291726 0.00073104253 -0.0002944827 0.00032219194 -12.496051 0 Loop time of 0.922677 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4959998141 -12.4960506108 -12.4960506108 Force two-norm initial, final = 0.0327505 2.79802e-06 Force max component initial, final = 0.0299706 2.39512e-06 Final line search alpha, max atom move = 1 2.39512e-06 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87094 | 0.87094 | 0.87094 | 0.0 | 94.39 Neigh | 0.0037181 | 0.0037181 | 0.0037181 | 0.0 | 0.40 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 1.22 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.03622 | | | 3.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1016861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016861 -12.494973 -12.494973 1.9300196 -0.3798101 1.7919277 4.3779412 -12.494973 0 1016900 -12.494984 -12.494984 0.0034868372 0.03256421 0.052944056 -0.075047754 -12.494984 0 1017000 -12.494984 -12.494984 -0.03404831 -0.011293916 -0.039746079 -0.051104935 -12.494984 0 1017100 -12.494984 -12.494984 -0.0021551624 0.0080427503 -0.016077398 0.0015691608 -12.494984 0 1017200 -12.494984 -12.494984 0.0044933573 -0.001715152 0.0084138477 0.0067813762 -12.494984 0 1017300 -12.494984 -12.494984 0.0048373388 0.00051268262 0.0019155049 0.012083829 -12.494984 0 1017400 -12.494984 -12.494984 0.0011611721 0.00195954 0.0020118662 -0.00048788978 -12.494984 0 1017500 -12.494984 -12.494984 0.0012373126 0.0010089758 7.6731714e-05 0.0026262303 -12.494984 0 1017600 -12.494984 -12.494984 -0.00028641577 0.00036745882 -0.00091228165 -0.00031442447 -12.494984 0 1017700 -12.494984 -12.494984 -4.5966365e-05 -6.7230096e-05 -2.1124021e-05 -4.9544978e-05 -12.494984 0 1017764 -12.494984 -12.494984 -6.0125833e-06 -4.662054e-06 -6.998507e-06 -6.377189e-06 -12.494984 0 Loop time of 1.77848 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4949725387 -12.4949841637 -12.4949841637 Force two-norm initial, final = 0.0158163 8.87947e-08 Force max component initial, final = 0.014343 2.29298e-08 Final line search alpha, max atom move = 1 2.29298e-08 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6848 | 1.6848 | 1.6848 | 0.0 | 94.73 Neigh | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.12 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 1.19 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.06922 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1017764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017764 -12.495047 -12.495047 -1.2325133 -0.71083592 -1.2536209 -1.733083 -12.495047 0 1017800 -12.495048 -12.495048 0.048678315 -0.14032434 0.17957945 0.10677984 -12.495048 0 1017900 -12.495048 -12.495048 0.012532684 0.022703609 0.0068412948 0.0080531466 -12.495048 0 1018000 -12.495048 -12.495048 -0.00056959587 0.00052660133 -0.00098056998 -0.0012548189 -12.495048 0 1018100 -12.495048 -12.495048 -3.9912192e-05 -2.9570372e-05 -5.1688197e-05 -3.8478007e-05 -12.495048 0 1018124 -12.495048 -12.495048 3.4430459e-08 2.1433834e-06 -1.1700688e-06 -8.7002323e-07 -12.495048 0 Loop time of 0.668196 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4950469714 -12.4950481771 -12.4950481771 Force two-norm initial, final = 0.00742468 1.42537e-08 Force max component initial, final = 0.00567832 7.02241e-09 Final line search alpha, max atom move = 0.5 3.51121e-09 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63267 | 0.63267 | 0.63267 | 0.0 | 94.68 Neigh | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.13 Comm | 0.0081208 | 0.0081208 | 0.0081208 | 0.0 | 1.22 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.05 Other | | 0.02614 | | | 3.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1018124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018124 -12.496292 -12.496292 -1.3336504 1.9636006 -1.3416045 -4.6229474 -12.496292 0 1018200 -12.496309 -12.496309 -0.01322652 -0.0097652489 -0.014875092 -0.015039219 -12.496309 0 1018300 -12.496309 -12.496309 -0.025715215 0.0083456244 -0.042593874 -0.042897396 -12.496309 0 1018400 -12.496309 -12.496309 -0.051781231 -0.019044578 -0.056488611 -0.079810504 -12.496309 0 1018500 -12.496309 -12.496309 0.082750262 0.13908469 0.094883816 0.014282284 -12.496309 0 1018587 -12.496309 -12.496309 -0.00017298516 -0.00028013362 -0.00016473528 -7.4086597e-05 -12.496309 0 Loop time of 0.913269 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4962923021 -12.496308981 -12.496308981 Force two-norm initial, final = 0.0174096 1.38459e-06 Force max component initial, final = 0.0151461 9.17725e-07 Final line search alpha, max atom move = 1 9.17725e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8647 | 0.8647 | 0.8647 | 0.0 | 94.68 Neigh | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.19 Comm | 0.010945 | 0.010945 | 0.010945 | 0.0 | 1.20 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.03536 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1018587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018587 -12.498574 -12.498574 -3.6370477 2.2842841 -3.1724667 -10.02296 -12.498574 0 1018600 -12.498628 -12.498628 0.085785808 0.25349534 -0.045055852 0.048917941 -12.498628 0 1018700 -12.498639 -12.498639 0.10168065 0.1735766 0.0380308 0.093434549 -12.498639 0 1018800 -12.498639 -12.498639 0.055521978 0.092961479 -0.10103462 0.17463908 -12.498639 0 1018900 -12.498639 -12.498639 0.020384156 -0.027256007 0.035935529 0.052472945 -12.498639 0 1019000 -12.49864 -12.49864 -0.10137618 -0.088788441 -0.093759013 -0.1215811 -12.49864 0 1019100 -12.49864 -12.49864 -0.0037695719 -0.0046226215 -0.0044705187 -0.0022155756 -12.49864 0 1019200 -12.49864 -12.49864 -0.0012274865 -0.0019854022 -0.0018025739 0.0001055167 -12.49864 0 1019300 -12.49864 -12.49864 -2.8181722e-05 -3.3427077e-05 1.6397057e-05 -6.7515145e-05 -12.49864 0 1019400 -12.49864 -12.49864 -1.6083742e-06 -3.2924885e-06 2.8178131e-07 -1.8144154e-06 -12.49864 0 1019500 -12.49864 -12.49864 -9.2207758e-08 -2.5234137e-07 -4.4451495e-08 2.0169589e-08 -12.49864 0 1019600 -12.49864 -12.49864 -1.8945649e-08 -2.2898808e-08 -7.5209406e-10 -3.3186044e-08 -12.49864 0 1019685 -12.49864 -12.49864 -3.5053166e-10 -8.1415183e-10 -4.4778282e-10 2.1033967e-10 -12.49864 0 Loop time of 2.17012 on 1 procs for 1098 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4985737681 -12.4986395577 -12.4986395577 Force two-norm initial, final = 0.035892 3.52432e-12 Force max component initial, final = 0.0328365 2.66681e-12 Final line search alpha, max atom move = 0.5 1.3334e-12 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.054 | 2.054 | 2.054 | 0.0 | 94.65 Neigh | 0.0051079 | 0.0051079 | 0.0051079 | 0.0 | 0.24 Comm | 0.027163 | 0.027163 | 0.027163 | 0.0 | 1.25 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Other | | 0.08247 | | | 3.80 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1019685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019685 -12.501829 -12.501829 -4.7410351 3.8955096 -4.2769514 -13.841663 -12.501829 0 1019700 -12.501938 -12.501938 -5.5384844 -4.4437746 -5.8181427 -6.353536 -12.501938 0 1019800 -12.501955 -12.501955 0.48247257 0.5940557 0.86995877 -0.016596749 -12.501955 0 1019900 -12.501956 -12.501956 -0.12257583 -0.33562884 0.104069 -0.13616766 -12.501956 0 1020000 -12.501957 -12.501957 -0.025916244 -0.20538933 0.053857354 0.073783245 -12.501957 0 1020100 -12.501957 -12.501957 0.035917231 0.11254331 0.032558573 -0.037350185 -12.501957 0 1020200 -12.501957 -12.501957 0.0083705577 0.0131919 0.0059550149 0.0059647577 -12.501957 0 1020300 -12.501957 -12.501957 0.00065552213 0.0010976448 0.00054078313 0.00032813844 -12.501957 0 1020400 -12.501957 -12.501957 8.1460281e-05 6.3522467e-05 9.2017926e-05 8.8840449e-05 -12.501957 0 1020500 -12.501957 -12.501957 6.4705697e-05 1.3257599e-05 0.00011616581 6.469368e-05 -12.501957 0 1020589 -12.501957 -12.501957 -5.7265985e-05 2.0793784e-05 -0.0001400361 -5.2555643e-05 -12.501957 0 Loop time of 1.95734 on 1 procs for 904 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 = -12.5018286708 -12.5019568807 -12.5019568807 Force two-norm initial, final = 0.0500332 5.09615e-07 Force max component initial, final = 0.0453409 4.58648e-07 Final line search alpha, max atom move = 1 4.58648e-07 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8484 | 1.8484 | 1.8484 | 0.0 | 94.44 Neigh | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 0.17 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 1.12 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.05 Other | | 0.08248 | | | 4.21 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1020589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020589 -12.505917 -12.505917 -5.5471619 5.2488732 -5.7382517 -16.152107 -12.505917 0 1020600 -12.506073 -12.506073 -1.5840975 -1.7915101 -1.705526 -1.2552563 -12.506073 0 1020700 -12.5061 -12.5061 -0.21278371 -0.44007145 -0.16501 -0.033269673 -12.5061 0 1020800 -12.506102 -12.506102 -0.087444383 -0.11882683 -0.010295293 -0.13321103 -12.506102 0 1020900 -12.506103 -12.506103 -0.14545259 -0.22640644 0.018519385 -0.22847071 -12.506103 0 1021000 -12.506105 -12.506105 0.015464934 -0.0048731831 0.033578753 0.017689231 -12.506105 0 1021100 -12.506105 -12.506105 0.020440576 0.11370537 -0.029743658 -0.022639978 -12.506105 0 1021200 -12.506105 -12.506105 0.017394918 -0.0067710213 -0.01309501 0.072050786 -12.506105 0 1021300 -12.506105 -12.506105 0.0006325102 -0.0015418162 -0.011253387 0.014692734 -12.506105 0 1021400 -12.506105 -12.506105 6.6565805e-05 -0.00017702658 0.00029535311 8.1370887e-05 -12.506105 0 1021494 -12.506105 -12.506105 8.9006945e-06 -1.4890096e-05 -1.2489301e-06 4.2841109e-05 -12.506105 0 Loop time of 2.43398 on 1 procs for 905 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 = -12.5059167816 -12.5061049598 -12.5061049598 Force two-norm initial, final = 0.0598246 1.48777e-07 Force max component initial, final = 0.0529 1.40317e-07 Final line search alpha, max atom move = 1 1.40317e-07 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2776 | 2.2776 | 2.2776 | 0.0 | 93.57 Neigh | 0.0057745 | 0.0057745 | 0.0057745 | 0.0 | 0.24 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 1.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.1224 | | | 5.03 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021494 -12.510511 -12.510511 -7.5244768 4.4265575 -7.3198972 -19.680091 -12.510511 0 1021500 -12.510682 -12.510682 -1.5063302 6.9052008 -11.662318 0.23812649 -12.510682 0 1021600 -12.510779 -12.510779 0.023341399 -0.013022026 0.13686349 -0.053817273 -12.510779 0 1021700 -12.51078 -12.51078 -0.071993322 -0.074299777 -0.046075634 -0.095604556 -12.51078 0 1021800 -12.51078 -12.51078 -0.046442376 -0.057788329 -0.025647148 -0.055891651 -12.51078 0 1021900 -12.51078 -12.51078 0.023615715 0.036509546 0.0031963308 0.031141269 -12.51078 0 1022000 -12.51078 -12.51078 -0.027572639 -0.041044516 -0.0080955513 -0.033577849 -12.51078 0 1022100 -12.51078 -12.51078 0.031893958 0.042480844 0.020444776 0.032756256 -12.51078 0 1022200 -12.51078 -12.51078 -0.00048420605 -0.0087899824 0.0087202442 -0.00138288 -12.51078 0 1022300 -12.51078 -12.51078 0.006421865 0.0077398508 0.0051238154 0.0064019289 -12.51078 0 1022400 -12.51078 -12.51078 0.00032786494 -0.0012405678 5.9871351e-05 0.0021642913 -12.51078 0 1022500 -12.51078 -12.51078 -0.0018170379 -0.0024251622 -0.0011631239 -0.0018628277 -12.51078 0 1022596 -12.51078 -12.51078 -4.8270393e-05 -7.2036326e-05 -7.279909e-05 2.4238328e-08 -12.51078 0 Loop time of 2.41941 on 1 procs for 1102 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 = -12.5105109207 -12.5107801072 -12.5107801072 Force two-norm initial, final = 0.0714621 4.28037e-07 Force max component initial, final = 0.0644413 2.38327e-07 Final line search alpha, max atom move = 1 2.38327e-07 Iterations, force evaluations = 1102 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.292 | 2.292 | 2.292 | 0.0 | 94.73 Neigh | 0.01189 | 0.01189 | 0.01189 | 0.0 | 0.49 Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 1.13 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.05 Other | | 0.08686 | | | 3.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 29 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 : 1022596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022596 -12.51519 -12.51519 -6.3803424 6.9991367 -7.843969 -18.296195 -12.51519 0 1022600 -12.515248 -12.515248 -3.5287442 7.9356129 6.7765818 -25.298427 -12.515248 0 1022700 -12.515423 -12.515423 0.20298182 0.2046382 0.32112163 0.08318564 -12.515423 0 1022800 -12.515424 -12.515424 0.07985273 0.044818097 0.068301095 0.126439 -12.515424 0 1022900 -12.515425 -12.515425 0.13416933 0.094253673 0.125635 0.18261931 -12.515425 0 1023000 -12.515426 -12.515426 0.013761606 0.020124352 0.013262025 0.0078984424 -12.515426 0 1023100 -12.515426 -12.515426 0.012206493 -0.0027352904 0.024489877 0.014864893 -12.515426 0 1023200 -12.515426 -12.515426 0.0031103985 0.0025951084 0.0041587054 0.0025773818 -12.515426 0 1023300 -12.515426 -12.515426 1.4902977e-05 -0.00082096075 9.1929908e-05 0.00077373978 -12.515426 0 1023336 -12.515426 -12.515426 4.7118911e-06 -4.994549e-08 6.3101974e-06 7.8754213e-06 -12.515426 0 Loop time of 1.66361 on 1 procs for 740 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5151899555 -12.5154255983 -12.5154255983 Force two-norm initial, final = 0.0702171 9.42421e-08 Force max component initial, final = 0.0598925 2.5782e-08 Final line search alpha, max atom move = 0.5 1.2891e-08 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5641 | 1.5641 | 1.5641 | 0.0 | 94.02 Neigh | 0.0078173 | 0.0078173 | 0.0078173 | 0.0 | 0.47 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 1.13 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.07208 | | | 4.33 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1023336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023336 -12.518937 -12.518937 -5.6319489 7.154284 -9.3319622 -14.718169 -12.518937 0 1023400 -12.519088 -12.519088 -0.1048395 -0.37627922 -0.13758749 0.19934821 -12.519088 0 1023500 -12.519092 -12.519092 0.14626008 0.15140096 0.047540723 0.23983856 -12.519092 0 1023600 -12.519092 -12.519092 -0.022780179 -0.096070252 0.035867996 -0.0081382812 -12.519092 0 1023700 -12.519092 -12.519092 -0.0034428084 0.064366101 -0.10708574 0.032391213 -12.519092 0 1023800 -12.519092 -12.519092 -0.00013220096 -0.0027191432 8.3706977e-05 0.0022388333 -12.519092 0 1023900 -12.519092 -12.519092 -6.7144929e-05 -0.001415358 0.00056896194 0.00064496125 -12.519092 0 1024000 -12.519092 -12.519092 -2.4094925e-07 -6.3296471e-06 5.3809375e-06 2.2586189e-07 -12.519092 0 1024042 -12.519092 -12.519092 1.0279715e-09 2.8032326e-09 -2.7178217e-09 2.9985036e-09 -12.519092 0 Loop time of 1.58325 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5189366229 -12.5190923197 -12.5190923197 Force two-norm initial, final = 0.0624971 4.87386e-09 Force max component initial, final = 0.048169 1.30673e-09 Final line search alpha, max atom move = 0.5 6.53363e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 94.73 Neigh | 0.005621 | 0.005621 | 0.005621 | 0.0 | 0.36 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 1.14 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.05892 | | | 3.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024042 -12.520645 -12.520645 -2.2723053 9.1409883 -9.4986476 -6.4592568 -12.520645 0 1024100 -12.520679 -12.520679 0.23849246 -0.1277575 0.18278646 0.66044842 -12.520679 0 1024200 -12.520681 -12.520681 0.071850217 -0.035851533 0.1093535 0.14204869 -12.520681 0 1024300 -12.520681 -12.520681 0.040610696 0.063908407 -0.013562072 0.071485752 -12.520681 0 1024400 -12.520681 -12.520681 0.00013085356 -0.005786306 0.006650052 -0.00047118534 -12.520681 0 1024500 -12.520681 -12.520681 0.0020155826 0.017258303 -0.0063122582 -0.0048992968 -12.520681 0 1024600 -12.520681 -12.520681 -0.0020898838 -0.0031612562 -0.0011334414 -0.0019749539 -12.520681 0 1024700 -12.520681 -12.520681 0.00054670935 0.0020023492 0.00079344006 -0.0011556612 -12.520681 0 1024800 -12.520681 -12.520681 -0.0039324361 -0.0018907529 -0.0027287411 -0.0071778142 -12.520681 0 1024900 -12.520681 -12.520681 -0.00053213668 -0.00010937272 0.00017864135 -0.0016656787 -12.520681 0 1025000 -12.520681 -12.520681 -4.3715213e-05 3.2888216e-06 -5.3037652e-06 -0.0001291307 -12.520681 0 1025100 -12.520681 -12.520681 -0.00086558636 -0.00087040135 -0.00086234638 -0.00086401134 -12.520681 0 1025200 -12.520681 -12.520681 2.5847401e-05 3.8134009e-05 6.1095878e-05 -2.1687685e-05 -12.520681 0 1025215 -12.520681 -12.520681 2.7317563e-05 2.5591025e-05 3.2968404e-05 2.3393261e-05 -12.520681 0 Loop time of 2.57918 on 1 procs for 1173 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5206452486 -12.5206810768 -12.5206810768 Force two-norm initial, final = 0.0482475 1.61046e-07 Force max component initial, final = 0.0310809 1.07892e-07 Final line search alpha, max atom move = 1 1.07892e-07 Iterations, force evaluations = 1173 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4521 | 2.4521 | 2.4521 | 0.0 | 95.07 Neigh | 0.002784 | 0.002784 | 0.002784 | 0.0 | 0.11 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 1.11 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.04 Other | | 0.09426 | | | 3.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1025215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025215 -12.519107 -12.519107 2.4211629 9.8047738 -8.8209893 6.2797043 -12.519107 0 1025300 -12.519139 -12.519139 0.0077887901 -0.10612286 0.45521319 -0.32572396 -12.519139 0 1025400 -12.519139 -12.519139 -0.0013394584 -0.013650432 -0.030733205 0.040365262 -12.519139 0 1025500 -12.519139 -12.519139 -2.1735647e-06 0.0004363443 -0.0003249402 -0.00011792479 -12.519139 0 1025570 -12.519139 -12.519139 -1.0559816e-08 2.3927529e-06 1.8926164e-06 -4.3170487e-06 -12.519139 0 Loop time of 0.825469 on 1 procs for 355 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.519106647 -12.5191387498 -12.5191387498 Force two-norm initial, final = 0.0479956 6.14613e-08 Force max component initial, final = 0.0320802 1.41247e-08 Final line search alpha, max atom move = 0.5 7.06233e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76864 | 0.76864 | 0.76864 | 0.0 | 93.12 Neigh | 0.0037169 | 0.0037169 | 0.0037169 | 0.0 | 0.45 Comm | 0.0088155 | 0.0088155 | 0.0088155 | 0.0 | 1.07 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.04 Other | | 0.04388 | | | 5.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1025570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025570 -12.513793 -12.513793 8.0458678 9.5752583 -7.312247 21.874592 -12.513793 0 1025600 -12.51407 -12.51407 -0.41577581 -0.036040335 -2.3219668 1.1106798 -12.51407 0 1025700 -12.514092 -12.514092 -0.036828185 -0.11622339 0.010605409 -0.0048665778 -12.514092 0 1025800 -12.514092 -12.514092 -0.015322375 0.12219295 -0.17331169 0.0051516108 -12.514092 0 1025900 -12.514093 -12.514093 -0.0051046204 0.02587828 -0.046904806 0.005712664 -12.514093 0 1026000 -12.514093 -12.514093 0.0076037624 0.0070118977 0.0080656678 0.0077337218 -12.514093 0 1026100 -12.514093 -12.514093 0.0021538186 0.003368168 0.0025444709 0.00054881702 -12.514093 0 1026200 -12.514093 -12.514093 0.00015400086 0.00015679412 0.00019276538 0.00011244307 -12.514093 0 1026235 -12.514093 -12.514093 1.5421935e-05 3.1709492e-05 8.1515304e-05 -6.695899e-05 -12.514093 0 Loop time of 1.57348 on 1 procs for 665 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 = -12.5137930919 -12.5140929138 -12.5140929138 Force two-norm initial, final = 0.0831335 3.61445e-07 Force max component initial, final = 0.0715767 2.66845e-07 Final line search alpha, max atom move = 1 2.66845e-07 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 94.42 Neigh | 0.0056255 | 0.0056255 | 0.0056255 | 0.0 | 0.36 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 1.04 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.04 Other | | 0.06502 | | | 4.13 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1026235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026235 -12.505342 -12.505342 14.541646 9.6861967 -4.5358975 38.474639 -12.505342 0 1026300 -12.506132 -12.506132 0.047479139 0.1901275 0.022138126 -0.069828211 -12.506132 0 1026400 -12.506157 -12.506157 -0.25655373 -0.15391576 0.6633689 -1.2791143 -12.506157 0 1026500 -12.506161 -12.506161 0.37582695 0.57297742 0.086041054 0.46846238 -12.506161 0 1026600 -12.506165 -12.506165 -0.19895938 -0.41502171 0.032129923 -0.21398636 -12.506165 0 1026700 -12.506166 -12.506166 -0.0091017967 -0.27403525 0.14045256 0.1062773 -12.506166 0 1026800 -12.506167 -12.506167 0.036967404 -0.0077559724 -0.021404849 0.14006303 -12.506167 0 1026900 -12.506167 -12.506167 0.00094011906 0.046738973 -0.0017325529 -0.042186063 -12.506167 0 1027000 -12.506167 -12.506167 0.0014543041 0.0013509901 4.3735641e-05 0.0029681865 -12.506167 0 1027100 -12.506167 -12.506167 -0.00015815628 -0.0021965146 -0.0015766484 0.0032986941 -12.506167 0 1027200 -12.506167 -12.506167 -3.2723343e-05 -7.3286745e-05 -1.5183366e-05 -9.6999184e-06 -12.506167 0 1027295 -12.506167 -12.506167 1.6575385e-08 -1.9434075e-07 -2.5696911e-07 5.0103601e-07 -12.506167 0 Loop time of 2.63238 on 1 procs for 1060 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5053417921 -12.5061665999 -12.5061665999 Force two-norm initial, final = 0.133216 9.12591e-09 Force max component initial, final = 0.125926 2.04498e-09 Final line search alpha, max atom move = 0.5 1.02249e-09 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4983 | 2.4983 | 2.4983 | 0.0 | 94.91 Neigh | 0.018888 | 0.018888 | 0.018888 | 0.0 | 0.72 Comm | 0.027532 | 0.027532 | 0.027532 | 0.0 | 1.05 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.08641 | | | 3.28 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1027295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027295 -12.495322 -12.495322 16.161376 5.465668 -3.1385918 46.157053 -12.495322 0 1027300 -12.495983 -12.495983 -56.316229 -64.63591 -72.127006 -32.18577 -12.495983 0 1027400 -12.496508 -12.496508 -0.13804242 -0.02985928 -0.28909723 -0.095170761 -12.496508 0 1027500 -12.496525 -12.496525 -0.063125875 -0.026139649 -0.10851412 -0.054723863 -12.496525 0 1027600 -12.496525 -12.496525 0.00805018 0.024855101 -0.019008203 0.018303642 -12.496525 0 1027700 -12.496525 -12.496525 -0.0039062992 -0.00078227106 0.0043715378 -0.015308164 -12.496525 0 1027800 -12.496525 -12.496525 -0.0014267858 -0.004208962 -0.00018909011 0.00011769461 -12.496525 0 1027900 -12.496525 -12.496525 0.00024786666 1.8632273e-05 0.00037454951 0.00035041821 -12.496525 0 1027999 -12.496525 -12.496525 -4.8943869e-07 3.6408159e-06 -5.5517651e-06 4.4263315e-07 -12.496525 0 Loop time of 1.55558 on 1 procs for 704 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4953217498 -12.4965251533 -12.4965251533 Force two-norm initial, final = 0.155887 5.51408e-08 Force max component initial, final = 0.151138 1.8189e-08 Final line search alpha, max atom move = 0.5 9.09449e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 93.93 Neigh | 0.018709 | 0.018709 | 0.018709 | 0.0 | 1.20 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 1.18 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.05 Other | | 0.05644 | | | 3.63 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1027999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027999 -12.484916 -12.484916 16.853079 2.0619135 -2.4600041 50.957329 -12.484916 0 1028000 -12.484985 -12.484985 -10.02734 -11.860781 -12.713785 -5.5074541 -12.484985 0 1028100 -12.486308 -12.486308 -0.14401372 -0.29779096 -0.0067541448 -0.12749604 -12.486308 0 1028200 -12.48632 -12.48632 -0.1631006 -0.22727205 -0.21202333 -0.050006419 -12.48632 0 1028300 -12.48632 -12.48632 0.073097402 0.069925512 0.078786192 0.070580502 -12.48632 0 1028400 -12.48632 -12.48632 -0.026680833 -0.11150663 0.044310697 -0.012846568 -12.48632 0 1028500 -12.486321 -12.486321 0.0067621021 0.018219204 0.023153305 -0.021086202 -12.486321 0 1028600 -12.486321 -12.486321 -0.00024163503 0.00065156951 -0.0012841967 -9.2277919e-05 -12.486321 0 1028700 -12.486321 -12.486321 -0.00032729271 -0.0010590422 0.0015984848 -0.0015213207 -12.486321 0 1028723 -12.486321 -12.486321 -4.7890428e-05 0.00018506873 -1.8442047e-05 -0.00031029797 -12.486321 0 Loop time of 1.71429 on 1 procs for 724 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 = -12.4849163856 -12.4863205365 -12.4863205365 Force two-norm initial, final = 0.170873 1.92622e-06 Force max component initial, final = 0.166946 1.01648e-06 Final line search alpha, max atom move = 1 1.01648e-06 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6017 | 1.6017 | 1.6017 | 0.0 | 93.43 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 1.23 Comm | 0.034635 | 0.034635 | 0.034635 | 0.0 | 2.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.04 Other | | 0.05605 | | | 3.27 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1028723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028723 -12.474948 -12.474948 18.057747 2.3923805 -0.97897823 52.759839 -12.474948 0 1028800 -12.476343 -12.476343 -4.1202549 -2.6997391 -5.3970803 -4.2639451 -12.476343 0 1028900 -12.47639 -12.47639 -0.2941872 -0.035166759 -0.49978287 -0.34761195 -12.47639 0 1029000 -12.47639 -12.47639 0.083138426 0.10552838 0.067592236 0.076294663 -12.47639 0 1029100 -12.47639 -12.47639 0.00045955437 0.0002175388 -0.00014783422 0.0013089585 -12.47639 0 1029200 -12.47639 -12.47639 0.0017777989 -0.0010080403 0.0055378915 0.00080354548 -12.47639 0 1029300 -12.47639 -12.47639 0.00014879142 -0.0042954561 -0.0011463887 0.0058882191 -12.47639 0 1029400 -12.47639 -12.47639 -5.4010652e-05 0.00074863689 -0.00070577998 -0.00020488887 -12.47639 0 1029500 -12.47639 -12.47639 -0.00069644455 -0.00010160616 -0.0012325485 -0.00075517894 -12.47639 0 1029545 -12.47639 -12.47639 1.5993722e-05 3.2086207e-05 -2.8319977e-05 4.4214936e-05 -12.47639 0 Loop time of 1.57508 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4749476857 -12.4763900031 -12.4763900031 Force two-norm initial, final = 0.176661 2.02857e-07 Force max component initial, final = 0.172947 1.44931e-07 Final line search alpha, max atom move = 1 1.44931e-07 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 93.42 Neigh | 0.021223 | 0.021223 | 0.021223 | 0.0 | 1.35 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 1.30 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.06117 | | | 3.88 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1029545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029545 -12.466068 -12.466068 16.38539 0.085942186 -0.60764527 49.677874 -12.466068 0 1029600 -12.467306 -12.467306 -0.12468462 0.089828705 0.62832391 -1.0922065 -12.467306 0 1029700 -12.467331 -12.467331 0.054930426 0.043231467 0.093160943 0.028398868 -12.467331 0 1029800 -12.467331 -12.467331 -0.02127951 -0.023379411 -0.012226232 -0.028232887 -12.467331 0 1029900 -12.467331 -12.467331 -0.045604702 -0.040222697 -0.045320394 -0.051271014 -12.467331 0 1030000 -12.467331 -12.467331 -0.00092802481 0.0005482274 -0.0016135713 -0.0017187305 -12.467331 0 1030100 -12.467331 -12.467331 -0.00021295539 -0.00025382768 -0.0002433875 -0.000141651 -12.467331 0 1030200 -12.467331 -12.467331 -3.3597633e-06 -1.408288e-05 -1.8241082e-06 5.8276985e-06 -12.467331 0 1030271 -12.467331 -12.467331 -1.7970617e-08 1.6802225e-07 1.5802948e-07 -3.7996358e-07 -12.467331 0 Loop time of 1.39902 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4660683146 -12.4673309962 -12.4673309962 Force two-norm initial, final = 0.166159 7.62694e-09 Force max component initial, final = 0.162949 1.38914e-09 Final line search alpha, max atom move = 0.5 6.94568e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3155 | 1.3155 | 1.3155 | 0.0 | 94.03 Neigh | 0.010666 | 0.010666 | 0.010666 | 0.0 | 0.76 Comm | 0.01754 | 0.01754 | 0.01754 | 0.0 | 1.25 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.05 Other | | 0.05454 | | | 3.90 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1030271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030271 -12.458283 -12.458283 14.616524 -1.1592708 -0.10781576 45.116658 -12.458283 0 1030300 -12.459243 -12.459243 -0.77630893 1.2839478 -0.068592353 -3.5442822 -12.459243 0 1030400 -12.459318 -12.459318 -0.17237687 -0.10130632 -0.29758367 -0.11824061 -12.459318 0 1030500 -12.459319 -12.459319 0.024209215 0.098358432 -0.024244857 -0.0014859293 -12.459319 0 1030600 -12.45932 -12.45932 0.018520874 0.060465744 -0.02096981 0.016066688 -12.45932 0 1030700 -12.45932 -12.45932 0.014860638 0.0053177287 0.011910768 0.027353417 -12.45932 0 1030800 -12.45932 -12.45932 0.0015201127 0.0007387425 -0.00066385122 0.0044854467 -12.45932 0 1030900 -12.45932 -12.45932 0.00021037769 -0.0021391542 -0.0009480011 0.0037182884 -12.45932 0 1030969 -12.45932 -12.45932 5.8879211e-05 -9.2138439e-05 -0.00023454677 0.00050332284 -12.45932 0 Loop time of 1.34928 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4582825753 -12.4593202906 -12.4593202906 Force two-norm initial, final = 0.150937 1.87419e-06 Force max component initial, final = 0.148075 1.65189e-06 Final line search alpha, max atom move = 1 1.65189e-06 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2616 | 1.2616 | 1.2616 | 0.0 | 93.50 Neigh | 0.017134 | 0.017134 | 0.017134 | 0.0 | 1.27 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 1.29 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.05223 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1030969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030969 -12.460552 -12.460552 -2.0101134 -0.4750326 0.71541728 -6.2707249 -12.460552 0 1031000 -12.460574 -12.460574 0.11907487 0.092980699 0.14895874 0.11528518 -12.460574 0 1031100 -12.460575 -12.460575 -0.070423309 -0.32174625 0.14613002 -0.0356537 -12.460575 0 1031200 -12.460576 -12.460576 0.034373897 0.0057123138 0.053115778 0.044293599 -12.460576 0 1031300 -12.460576 -12.460576 0.0042335597 0.0045308685 -0.011213251 0.019383061 -12.460576 0 1031400 -12.460576 -12.460576 0.004359427 0.0012413914 0.011065362 0.00077152773 -12.460576 0 1031500 -12.460576 -12.460576 -0.00071914117 0.0019382932 -0.0023910767 -0.00170464 -12.460576 0 1031600 -12.460576 -12.460576 -0.00065899059 0.00055912908 -0.0017115071 -0.00082459379 -12.460576 0 1031678 -12.460576 -12.460576 2.4543261e-05 2.2625413e-05 2.4713396e-05 2.6290973e-05 -12.460576 0 Loop time of 1.38094 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4605520752 -12.4605755995 -12.4605755995 Force two-norm initial, final = 0.0211607 3.1615e-07 Force max component initial, final = 0.0205922 8.63362e-08 Final line search alpha, max atom move = 0.5 4.31681e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3068 | 1.3068 | 1.3068 | 0.0 | 94.63 Neigh | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.18 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 1.20 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.05 Other | | 0.0543 | | | 3.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1031678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031678 -12.452835 -12.452835 12.646946 -1.789596 0.21905303 39.511382 -12.452835 0 1031700 -12.453548 -12.453548 0.42648564 -0.19308037 -3.8776337 5.350171 -12.453548 0 1031800 -12.453632 -12.453632 -0.074454114 -0.041793545 -0.015262437 -0.16630636 -12.453632 0 1031900 -12.453635 -12.453635 -0.014386237 -0.059946897 -0.10799387 0.12478206 -12.453635 0 1032000 -12.453635 -12.453635 0.0040336079 -0.0079139484 0.0054728363 0.014541936 -12.453635 0 1032100 -12.453635 -12.453635 -0.0099781609 -0.0014215531 -0.01130896 -0.01720397 -12.453635 0 1032200 -12.453635 -12.453635 2.1099695e-05 8.2284519e-06 1.899904e-05 3.6071594e-05 -12.453635 0 1032300 -12.453635 -12.453635 -1.082048e-05 1.00219e-05 -2.3021831e-05 -1.9461509e-05 -12.453635 0 1032384 -12.453635 -12.453635 -1.2674182e-09 -2.0623671e-09 9.6802377e-10 -2.7079114e-09 -12.453635 0 Loop time of 1.3645 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4528346065 -12.4536349843 -12.4536349843 Force two-norm initial, final = 0.132277 1.77644e-09 Force max component initial, final = 0.129739 4.08827e-10 Final line search alpha, max atom move = 0.5 2.04413e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 93.96 Neigh | 0.011378 | 0.011378 | 0.011378 | 0.0 | 0.83 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 1.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.05 Other | | 0.05311 | | | 3.89 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1032384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032384 -12.447198 -12.447198 10.009902 -2.630621 -0.13038989 32.790717 -12.447198 0 1032400 -12.447685 -12.447685 1.4359516 3.3215914 -0.95347871 1.9397422 -12.447685 0 1032500 -12.447756 -12.447756 0.63668153 1.2861838 1.8520069 -1.2281461 -12.447756 0 1032600 -12.447766 -12.447766 0.14172412 0.16518845 0.28962524 -0.029641322 -12.447766 0 1032700 -12.447768 -12.447768 -0.043925157 0.08038023 -0.17459183 -0.037563872 -12.447768 0 1032800 -12.447769 -12.447769 -0.01820933 -0.055683413 0.038123311 -0.037067887 -12.447769 0 1032900 -12.447769 -12.447769 0.001856918 0.0096256873 -0.011509474 0.0074545405 -12.447769 0 1033000 -12.447769 -12.447769 0.00038809175 -0.0011012663 0.0023241564 -5.8614748e-05 -12.447769 0 1033064 -12.447769 -12.447769 0.0011925105 0.00035976453 0.0020612348 0.0011565322 -12.447769 0 Loop time of 1.3401 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.447197632 -12.4477689223 -12.4477689223 Force two-norm initial, final = 0.110103 7.86718e-06 Force max component initial, final = 0.107724 6.77406e-06 Final line search alpha, max atom move = 1 6.77406e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 94.27 Neigh | 0.0077002 | 0.0077002 | 0.0077002 | 0.0 | 0.57 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 1.22 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.05 Other | | 0.052 | | | 3.88 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033064 -12.44255 -12.44255 8.7960167 -1.96676 0.25552915 28.099281 -12.44255 0 1033100 -12.442934 -12.442934 -0.80275376 -0.78366113 1.8569546 -3.4815547 -12.442934 0 1033200 -12.442961 -12.442961 -0.096436179 -0.17423236 -0.0013395232 -0.11373665 -12.442961 0 1033300 -12.442961 -12.442961 -0.023104305 -0.047052963 0.0061512321 -0.028411184 -12.442961 0 1033400 -12.442961 -12.442961 0.00082804425 0.0012358558 0.00032357071 0.00092470621 -12.442961 0 1033500 -12.442961 -12.442961 -0.00030459646 -0.00076488084 -0.00043776232 0.00028885378 -12.442961 0 1033600 -12.442961 -12.442961 -0.00045860751 -0.00031751496 -0.00057978032 -0.00047852724 -12.442961 0 1033700 -12.442961 -12.442961 -0.00013190622 -9.8225872e-05 -4.7825438e-06 -0.00029271025 -12.442961 0 1033800 -12.442961 -12.442961 -9.6897021e-05 -9.725114e-05 -9.6594645e-05 -9.6845277e-05 -12.442961 0 1033900 -12.442961 -12.442961 -7.02357e-06 1.0331169e-07 1.4082192e-07 -2.1314844e-05 -12.442961 0 1034000 -12.442961 -12.442961 7.9451979e-08 2.756827e-07 2.7373025e-07 -3.1105702e-07 -12.442961 0 1034100 -12.442961 -12.442961 4.1993438e-08 5.1556405e-08 5.1194183e-08 2.3229725e-08 -12.442961 0 1034134 -12.442961 -12.442961 -9.0262154e-09 -1.2357783e-08 -6.2892113e-09 -8.4316523e-09 -12.442961 0 Loop time of 2.2868 on 1 procs for 1070 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.442549925 -12.4429614672 -12.4429614672 Force two-norm initial, final = 0.0942138 6.3016e-11 Force max component initial, final = 0.0923497 4.0631e-11 Final line search alpha, max atom move = 0.5 2.03155e-11 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1502 | 2.1502 | 2.1502 | 0.0 | 94.03 Neigh | 0.0086715 | 0.0086715 | 0.0086715 | 0.0 | 0.38 Comm | 0.024393 | 0.024393 | 0.024393 | 0.0 | 1.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.04 Other | | 0.1024 | | | 4.48 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1034134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034134 -12.438877 -12.438877 6.9650029 -1.7504535 0.22070638 22.424756 -12.438877 0 1034200 -12.439137 -12.439137 2.1816067 4.3202238 0.76074648 1.4638498 -12.439137 0 1034300 -12.439142 -12.439142 -0.29378403 -0.39446955 -0.34586977 -0.14101277 -12.439142 0 1034400 -12.439142 -12.439142 0.0046778803 -0.027717563 -0.0066340093 0.048385213 -12.439142 0 1034500 -12.439143 -12.439143 -0.0044242482 0.020770468 -0.03412086 7.7647515e-05 -12.439143 0 1034600 -12.439143 -12.439143 0.010080183 0.012312468 0.0026217725 0.015306309 -12.439143 0 1034700 -12.439143 -12.439143 -0.0024387397 -0.0058604957 -0.0013384916 -0.00011723193 -12.439143 0 1034800 -12.439143 -12.439143 -2.0646909e-05 -1.2959313e-05 9.3731405e-06 -5.8354554e-05 -12.439143 0 1034899 -12.439143 -12.439143 1.6759893e-06 6.0777925e-07 2.9902618e-06 1.4299267e-06 -12.439143 0 Loop time of 1.57471 on 1 procs for 765 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4388770096 -12.4391425315 -12.4391425315 Force two-norm initial, final = 0.075236 1.55914e-08 Force max component initial, final = 0.0737273 9.83395e-09 Final line search alpha, max atom move = 0.5 4.91698e-09 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 92.65 Neigh | 0.0084386 | 0.0084386 | 0.0084386 | 0.0 | 0.54 Comm | 0.033688 | 0.033688 | 0.033688 | 0.0 | 2.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.05 Other | | 0.07273 | | | 4.62 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034899 -12.436108 -12.436108 5.2274236 -1.4186082 0.17116516 16.929714 -12.436108 0 1034900 -12.436116 -12.436116 -3.2331159 -4.1021242 -3.6088638 -1.9883598 -12.436116 0 1035000 -12.436261 -12.436261 0.034250759 -0.35115761 0.33258819 0.1213217 -12.436261 0 1035100 -12.436262 -12.436262 -0.043815796 -0.012295759 -0.099698976 -0.019452654 -12.436262 0 1035200 -12.436262 -12.436262 -0.0036163077 0.0067349196 -0.043694512 0.026110669 -12.436262 0 1035300 -12.436262 -12.436262 0.00027704634 0.00086810841 0.0014993649 -0.0015363343 -12.436262 0 1035400 -12.436262 -12.436262 8.0356007e-05 -0.00015624508 4.1733174e-05 0.00035557993 -12.436262 0 1035500 -12.436262 -12.436262 -0.0001448886 -0.00013598046 -3.6227752e-05 -0.0002624576 -12.436262 0 1035600 -12.436262 -12.436262 2.9957364e-05 2.8530883e-05 2.794726e-05 3.339395e-05 -12.436262 0 1035610 -12.436262 -12.436262 3.1606474e-08 -2.7508333e-06 -3.3237475e-06 6.1694003e-06 -12.436262 0 Loop time of 1.69554 on 1 procs for 711 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4361084548 -12.4362620155 -12.4362620155 Force two-norm initial, final = 0.0568286 3.31087e-08 Force max component initial, final = 0.0556777 2.02897e-08 Final line search alpha, max atom move = 0.5 1.01449e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 94.10 Neigh | 0.0090585 | 0.0090585 | 0.0090585 | 0.0 | 0.53 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 1.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.04 Other | | 0.07245 | | | 4.27 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035610 -12.434203 -12.434203 3.5781363 -1.0154875 0.1136894 11.636207 -12.434203 0 1035700 -12.434276 -12.434276 -0.022414648 -0.029804713 0.0073028918 -0.044742123 -12.434276 0 1035800 -12.434277 -12.434277 0.0034531615 0.0059942551 0.0033805157 0.00098471365 -12.434277 0 1035900 -12.434277 -12.434277 -0.00016519687 -0.00020213396 -7.4400465e-05 -0.00021905619 -12.434277 0 1035968 -12.434277 -12.434277 2.0730725e-07 -1.1514814e-06 -2.3874365e-06 4.1608397e-06 -12.434277 0 Loop time of 1.08494 on 1 procs for 358 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4342028332 -12.4342765381 -12.4342765381 Force two-norm initial, final = 0.0390727 1.31556e-07 Force max component initial, final = 0.0382775 3.21315e-08 Final line search alpha, max atom move = 0.5 1.60657e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99694 | 0.99694 | 0.99694 | 0.0 | 91.89 Neigh | 0.0031452 | 0.0031452 | 0.0031452 | 0.0 | 0.29 Comm | 0.0087287 | 0.0087287 | 0.0087287 | 0.0 | 0.80 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.03 Other | | 0.0757 | | | 6.98 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1035968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035968 -12.43313 -12.43313 2.0052086 -0.57438481 0.053144258 6.5368663 -12.43313 0 1036000 -12.433153 -12.433153 -0.17522762 0.035546122 -0.74925578 0.1880268 -12.433153 0 1036100 -12.433154 -12.433154 0.042733415 -0.1111144 0.033870628 0.20544402 -12.433154 0 1036200 -12.433154 -12.433154 0.022770975 0.0045784981 0.044784923 0.018949504 -12.433154 0 1036300 -12.433154 -12.433154 -0.020642987 0.021299444 -0.032731042 -0.050497364 -12.433154 0 1036400 -12.433154 -12.433154 0.0015413171 0.0092843902 -0.0011415617 -0.003518877 -12.433154 0 1036500 -12.433154 -12.433154 -0.00067927203 -0.0011315962 0.00060969598 -0.0015159158 -12.433154 0 1036591 -12.433154 -12.433154 0.00048946596 0.00039889286 0.00091244051 0.00015706451 -12.433154 0 Loop time of 1.54155 on 1 procs for 623 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 = -12.4331301806 -12.4331538366 -12.4331538366 Force two-norm initial, final = 0.0219515 3.41217e-06 Force max component initial, final = 0.0215066 3.00223e-06 Final line search alpha, max atom move = 1 3.00223e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 92.54 Neigh | 0.0024076 | 0.0024076 | 0.0024076 | 0.0 | 0.16 Comm | 0.032197 | 0.032197 | 0.032197 | 0.0 | 2.09 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.04 Other | | 0.07959 | | | 5.16 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1036591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036591 -12.432873 -12.432873 0.49379366 -0.12092396 -0.0069725177 1.6092775 -12.432873 0 1036600 -12.432874 -12.432874 -0.39776576 -1.1738816 -0.17403078 0.15461507 -12.432874 0 1036700 -12.432875 -12.432875 0.001330088 0.00029892541 0.0023343276 0.001357011 -12.432875 0 1036800 -12.432875 -12.432875 3.5198056e-05 0.00039794677 -0.0002326778 -5.9674801e-05 -12.432875 0 1036900 -12.432875 -12.432875 -9.0299209e-06 -2.6127061e-05 9.2171241e-06 -1.0179826e-05 -12.432875 0 1036956 -12.432875 -12.432875 -1.2002401e-08 1.6897586e-07 1.2590801e-07 -3.3089108e-07 -12.432875 0 Loop time of 0.811923 on 1 procs for 365 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.432873396 -12.4328748574 -12.4328748574 Force two-norm initial, final = 0.00539885 4.49284e-09 Force max component initial, final = 0.0052951 1.08875e-09 Final line search alpha, max atom move = 0.5 5.44376e-10 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77011 | 0.77011 | 0.77011 | 0.0 | 94.85 Neigh | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.12 Comm | 0.0092931 | 0.0092931 | 0.0092931 | 0.0 | 1.14 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.05 Other | | 0.03108 | | | 3.83 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1036956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036956 -12.433429 -12.433429 -0.97386784 0.32224652 -0.067937604 -3.1759124 -12.433429 0 1037000 -12.433434 -12.433434 -0.010924943 0.011250384 -0.0353723 -0.0086529141 -12.433434 0 1037100 -12.433435 -12.433435 -0.00012206868 -0.00045384211 -0.0020752301 0.0021628662 -12.433435 0 1037200 -12.433435 -12.433435 0.0011347695 0.0023781847 0.00051646558 0.00050965832 -12.433435 0 1037300 -12.433435 -12.433435 -2.180051e-05 -3.4105359e-05 4.2788335e-05 -7.4084507e-05 -12.433435 0 1037321 -12.433435 -12.433435 4.441187e-07 4.6569619e-06 -4.9178221e-06 1.5932163e-06 -12.433435 0 Loop time of 0.750513 on 1 procs for 365 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 = -12.4334288461 -12.4334346315 -12.4334346315 Force two-norm initial, final = 0.0106803 1.42978e-07 Force max component initial, final = 0.0104501 2.90482e-08 Final line search alpha, max atom move = 0.5 1.45241e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71084 | 0.71084 | 0.71084 | 0.0 | 94.71 Neigh | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.12 Comm | 0.0089805 | 0.0089805 | 0.0089805 | 0.0 | 1.20 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.02935 | | | 3.91 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1037321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037321 -12.434806 -12.434806 -2.4121132 0.73717884 -0.12587419 -7.8476443 -12.434806 0 1037400 -12.43484 -12.43484 0.3304543 0.86267585 -0.13672149 0.26540854 -12.43484 0 1037500 -12.434842 -12.434842 0.025849439 -0.17509018 0.3523485 -0.099709997 -12.434842 0 1037600 -12.434842 -12.434842 -0.11135504 -0.072293357 -0.14791703 -0.11385472 -12.434842 0 1037700 -12.434842 -12.434842 0.03527165 0.033722867 0.029405598 0.042686485 -12.434842 0 1037800 -12.434842 -12.434842 0.0039210493 0.0078526759 0.0019747025 0.0019357694 -12.434842 0 1037900 -12.434842 -12.434842 0.0011679622 -0.00069284362 0.0041802465 1.6483594e-05 -12.434842 0 1038000 -12.434842 -12.434842 0.00027983878 0.00042942163 0.00049384181 -8.3747087e-05 -12.434842 0 1038100 -12.434842 -12.434842 -2.5442984e-06 0.0001570339 0.00027008385 -0.00043475065 -12.434842 0 1038200 -12.434842 -12.434842 7.1927039e-07 -5.5320848e-07 -5.852844e-06 8.5638636e-06 -12.434842 0 1038226 -12.434842 -12.434842 9.0385581e-06 8.4572146e-06 -5.2727924e-06 2.3931252e-05 -12.434842 0 Loop time of 2.16415 on 1 procs for 905 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 = -12.434806442 -12.4348424552 -12.4348424552 Force two-norm initial, final = 0.0263699 9.56351e-08 Force max component initial, final = 0.025821 7.87404e-08 Final line search alpha, max atom move = 1 7.87404e-08 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.059 | 2.059 | 2.059 | 0.0 | 95.14 Neigh | 0.0028226 | 0.0028226 | 0.0028226 | 0.0 | 0.13 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 1.08 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04 Other | | 0.0778 | | | 3.59 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038226 -12.437029 -12.437029 -3.8357283 1.1046642 -0.18017677 -12.431672 -12.437029 0 1038300 -12.437116 -12.437116 -0.019009452 0.14456153 -0.30349417 0.10190429 -12.437116 0 1038400 -12.437119 -12.437119 0.10532834 -0.15518851 0.029623715 0.44154981 -12.437119 0 1038500 -12.43712 -12.43712 0.041916586 0.082331305 -0.032015677 0.075434129 -12.43712 0 1038600 -12.437121 -12.437121 0.11049867 0.035238429 0.14184296 0.15441463 -12.437121 0 1038700 -12.437121 -12.437121 0.010105443 0.012809015 0.0025991601 0.014908154 -12.437121 0 1038800 -12.437121 -12.437121 0.0022206173 0.0030445591 0.0040891615 -0.00047186877 -12.437121 0 1038900 -12.437121 -12.437121 0.0001094361 -1.7564133e-05 0.00021389975 0.00013197267 -12.437121 0 1038976 -12.437121 -12.437121 5.7019668e-07 1.1600169e-06 9.1516736e-08 4.5905644e-07 -12.437121 0 Loop time of 1.96043 on 1 procs for 750 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.437029304 -12.4371214903 -12.4371214903 Force two-norm initial, final = 0.0417529 7.00614e-08 Force max component initial, final = 0.040899 1.712e-08 Final line search alpha, max atom move = 0.5 8.56e-09 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8267 | 1.8267 | 1.8267 | 0.0 | 93.18 Neigh | 0.004761 | 0.004761 | 0.004761 | 0.0 | 0.24 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 1.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.04 Other | | 0.1086 | | | 5.54 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1038976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038976 -12.440133 -12.440133 -5.2563413 1.4043503 -0.22822105 -16.945153 -12.440133 0 1039000 -12.440289 -12.440289 -2.0403492 -2.7795839 -1.905814 -1.4356498 -12.440289 0 1039100 -12.440307 -12.440307 0.076657899 0.11447071 -0.047515911 0.1630189 -12.440307 0 1039200 -12.440307 -12.440307 -0.027054494 -0.03949919 -0.011748352 -0.02991594 -12.440307 0 1039300 -12.440308 -12.440308 0.0044110457 0.062232092 -0.073469501 0.024470547 -12.440308 0 1039400 -12.440308 -12.440308 -0.0024205237 0.0070789991 -0.016151198 0.0018106282 -12.440308 0 1039500 -12.440308 -12.440308 -0.00089465357 0.0078458509 -0.0051994854 -0.0053303262 -12.440308 0 1039600 -12.440308 -12.440308 0.0051732889 0.004451201 -0.00023857401 0.01130724 -12.440308 0 1039700 -12.440308 -12.440308 -0.00040702758 0.00066809147 -0.0022370558 0.00034788159 -12.440308 0 1039800 -12.440308 -12.440308 0.00061529124 -9.1217352e-05 0.001028874 0.00090821705 -12.440308 0 1039900 -12.440308 -12.440308 0.0010465867 0.001023589 0.00095686951 0.0011593016 -12.440308 0 1040000 -12.440308 -12.440308 6.9123084e-06 2.549432e-05 -9.6303306e-06 4.872936e-06 -12.440308 0 1040031 -12.440308 -12.440308 -1.5401049e-06 3.3072004e-07 3.9647771e-07 -5.3475124e-06 -12.440308 0 Loop time of 2.05552 on 1 procs for 1055 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4401327144 -12.440307546 -12.440307546 Force two-norm initial, final = 0.0568809 3.0237e-08 Force max component initial, final = 0.0557375 1.75895e-08 Final line search alpha, max atom move = 0.5 8.79473e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9495 | 1.9495 | 1.9495 | 0.0 | 94.84 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.20 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 1.22 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.07586 | | | 3.69 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040031 -12.444162 -12.444162 -6.6809665 1.6124161 -0.26528037 -21.390035 -12.444162 0 1040100 -12.444436 -12.444436 -0.51990118 -0.82937889 -0.8030649 0.072740254 -12.444436 0 1040200 -12.444442 -12.444442 0.27384587 0.31646206 0.10681269 0.39826288 -12.444442 0 1040300 -12.444444 -12.444444 -0.064361853 -0.018050951 -0.25828868 0.083254077 -12.444444 0 1040400 -12.444446 -12.444446 -0.048801314 -0.70943372 0.36689328 0.1961365 -12.444446 0 1040500 -12.444446 -12.444446 -0.00056002639 -0.0031626036 -0.0092069001 0.010689424 -12.444446 0 1040600 -12.444446 -12.444446 -0.00031524974 -5.862268e-05 -0.00023860719 -0.00064851934 -12.444446 0 1040700 -12.444446 -12.444446 -0.00019495134 -6.5744319e-05 0.00022378667 -0.00074289638 -12.444446 0 1040800 -12.444446 -12.444446 -7.9425185e-05 -7.6684885e-05 -0.00012861212 -3.2978552e-05 -12.444446 0 1040900 -12.444446 -12.444446 -6.6215944e-08 -4.804214e-08 -9.984578e-09 -1.4062111e-07 -12.444446 0 1040980 -12.444446 -12.444446 -5.9552569e-09 -3.4446112e-09 -6.0190213e-09 -8.4021383e-09 -12.444446 0 Loop time of 1.94893 on 1 procs for 949 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 = -12.4441617802 -12.4444463562 -12.4444463562 Force two-norm initial, final = 0.0717562 4.58698e-11 Force max component initial, final = 0.0703401 2.76299e-11 Final line search alpha, max atom move = 1 2.76299e-11 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8445 | 1.8445 | 1.8445 | 0.0 | 94.64 Neigh | 0.0095174 | 0.0095174 | 0.0095174 | 0.0 | 0.49 Comm | 0.023387 | 0.023387 | 0.023387 | 0.0 | 1.20 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.05 Other | | 0.07041 | | | 3.61 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1040980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040980 -12.449202 -12.449202 -7.453172 2.5730326 -0.17209947 -24.760449 -12.449202 0 1041000 -12.449548 -12.449548 -0.97582264 -1.6352605 -1.6643773 0.37216995 -12.449548 0 1041100 -12.449604 -12.449604 -0.23119919 -0.57590593 -0.64451804 0.5268264 -12.449604 0 1041200 -12.449606 -12.449606 0.036625234 0.14350343 0.11075122 -0.14437894 -12.449606 0 1041300 -12.449606 -12.449606 0.052071838 -0.071230527 0.066560284 0.16088576 -12.449606 0 1041400 -12.449607 -12.449607 -0.003437186 0.028493193 -0.019210706 -0.019594045 -12.449607 0 1041500 -12.449607 -12.449607 0.019884731 0.030111533 0.019556853 0.0099858072 -12.449607 0 1041600 -12.449607 -12.449607 0.00062894781 0.0025904683 0.01068033 -0.011383955 -12.449607 0 1041700 -12.449607 -12.449607 -0.00090266902 -0.0053184968 0.0017704829 0.0008400069 -12.449607 0 1041800 -12.449607 -12.449607 -2.0574047e-05 -4.1179253e-05 -3.8977538e-05 1.8434651e-05 -12.449607 0 1041900 -12.449607 -12.449607 -4.5984161e-07 -4.0751343e-06 3.9368424e-07 2.3019252e-06 -12.449607 0 1041935 -12.449607 -12.449607 6.3903417e-07 7.4967699e-07 1.2441558e-06 -7.6730297e-08 -12.449607 0 Loop time of 1.98787 on 1 procs for 955 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 = -12.4492018957 -12.449606633 -12.449606633 Force two-norm initial, final = 0.0833413 4.86959e-09 Force max component initial, final = 0.0813971 4.0887e-09 Final line search alpha, max atom move = 1 4.0887e-09 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8614 | 1.8614 | 1.8614 | 0.0 | 93.64 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 0.61 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 1.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.09011 | | | 4.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1041935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041935 -12.455254 -12.455254 -9.5351005 1.5922107 -0.27491815 -29.922594 -12.455254 0 1042000 -12.455814 -12.455814 -0.80707806 -2.1952362 0.16250162 -0.38849962 -12.455814 0 1042100 -12.455831 -12.455831 -0.26405955 -0.30229389 -0.070721024 -0.41916372 -12.455831 0 1042200 -12.455833 -12.455833 0.052586827 0.16548072 -0.21687696 0.20915672 -12.455833 0 1042300 -12.455836 -12.455836 -0.0056258393 0.094678619 0.038316918 -0.14987306 -12.455836 0 1042400 -12.455836 -12.455836 0.039710649 -0.044020465 0.062686566 0.10046584 -12.455836 0 1042500 -12.455837 -12.455837 0.0019307099 0.00014092182 0.0032619299 0.0023892781 -12.455837 0 1042600 -12.455837 -12.455837 0.0074843719 0.0074805241 0.008991276 0.0059813155 -12.455837 0 1042700 -12.455837 -12.455837 7.2441788e-06 1.5494378e-06 3.0901119e-06 1.7092987e-05 -12.455837 0 1042711 -12.455837 -12.455837 -6.5692091e-05 -0.00016614348 -0.00016616134 0.00013522854 -12.455837 0 Loop time of 1.5919 on 1 procs for 776 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4552537665 -12.4558365447 -12.4558365447 Force two-norm initial, final = 0.100224 8.92139e-07 Force max component initial, final = 0.0983309 5.45814e-07 Final line search alpha, max atom move = 1 5.45814e-07 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 94.34 Neigh | 0.010269 | 0.010269 | 0.010269 | 0.0 | 0.65 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 1.18 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.05 Other | | 0.06011 | | | 3.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1042711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042711 -12.462393 -12.462393 -10.240462 2.2738654 -0.14860804 -32.846643 -12.462393 0 1042800 -12.463127 -12.463127 0.23514565 0.31305361 1.3163061 -0.92392278 -12.463127 0 1042900 -12.463132 -12.463132 -0.012523311 -0.30427869 0.41822987 -0.15152111 -12.463132 0 1043000 -12.463132 -12.463132 -0.0024376596 0.0032141863 -0.017346976 0.0068198107 -12.463132 0 1043100 -12.463132 -12.463132 -0.001401848 -0.00039669319 -0.0021075782 -0.0017012726 -12.463132 0 1043200 -12.463132 -12.463132 -0.00094801301 -2.9668111e-05 -0.0019402853 -0.0008740856 -12.463132 0 1043300 -12.463132 -12.463132 0.00016112386 0.00053016816 -0.0026206328 0.0025738362 -12.463132 0 1043400 -12.463132 -12.463132 6.0727253e-05 4.9948402e-05 6.8750594e-05 6.3482763e-05 -12.463132 0 1043417 -12.463132 -12.463132 -1.7365212e-08 1.1455124e-07 -3.2145011e-08 -1.3450187e-07 -12.463132 0 Loop time of 1.56538 on 1 procs for 706 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4623925169 -12.4631324182 -12.4631324182 Force two-norm initial, final = 0.1102 6.02621e-08 Force max component initial, final = 0.107891 1.4091e-08 Final line search alpha, max atom move = 0.5 7.04548e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4691 | 1.4691 | 1.4691 | 0.0 | 93.85 Neigh | 0.015756 | 0.015756 | 0.015756 | 0.0 | 1.01 Comm | 0.017928 | 0.017928 | 0.017928 | 0.0 | 1.15 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.06181 | | | 3.95 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1043417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043417 -12.470622 -12.470622 -12.539752 0.3681109 0.088493751 -38.075861 -12.470622 0 1043500 -12.471553 -12.471553 0.74420035 1.8555971 -1.3533663 1.7303703 -12.471553 0 1043600 -12.471587 -12.471587 0.0479312 0.046608647 0.030251453 0.066933499 -12.471587 0 1043700 -12.471587 -12.471587 -0.022805425 -0.049956567 0.001023554 -0.019483262 -12.471587 0 1043800 -12.471587 -12.471587 0.0071343103 -0.022580744 0.016492049 0.027491626 -12.471587 0 1043900 -12.471587 -12.471587 0.0051237439 -0.0035128055 0.0038777329 0.015006304 -12.471587 0 1044000 -12.471587 -12.471587 0.0013831351 -0.0027265944 0.0011497509 0.0057262487 -12.471587 0 1044100 -12.471587 -12.471587 0.001233268 -0.00091871044 9.6653037e-05 0.0045218613 -12.471587 0 1044200 -12.471587 -12.471587 -0.0001209504 0.00011493621 0.00036603557 -0.00084382299 -12.471587 0 1044291 -12.471587 -12.471587 0.00024205188 0.00026628971 -3.9915661e-05 0.00049978158 -12.471587 0 Loop time of 1.81704 on 1 procs for 874 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4706222469 -12.4715872478 -12.4715872478 Force two-norm initial, final = 0.127254 1.96646e-06 Force max component initial, final = 0.125006 1.64085e-06 Final line search alpha, max atom move = 1 1.64085e-06 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 93.34 Neigh | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.81 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 1.18 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.08378 | | | 4.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1044291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044291 -12.479914 -12.479914 -13.965562 -1.2375568 0.14134585 -40.800476 -12.479914 0 1044300 -12.480671 -12.480671 -13.82989 -10.470275 -9.889377 -21.130019 -12.480671 0 1044400 -12.481034 -12.481034 -0.25523821 -0.41482709 -0.17570322 -0.17518433 -12.481034 0 1044500 -12.481045 -12.481045 6.9899233e-05 -0.054970831 0.010688681 0.044491847 -12.481045 0 1044600 -12.481045 -12.481045 -0.00050730301 -0.00178318 -0.00040473422 0.00066600518 -12.481045 0 1044700 -12.481045 -12.481045 -0.00010382761 0.0013251279 -0.0006149796 -0.0010216311 -12.481045 0 1044726 -12.481045 -12.481045 -0.00027204209 -0.00036323822 -0.0001351045 -0.00031778356 -12.481045 0 Loop time of 0.839763 on 1 procs for 435 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 = -12.4799142425 -12.4810454243 -12.4810454243 Force two-norm initial, final = 0.136413 1.83792e-06 Force max component initial, final = 0.133873 1.191e-06 Final line search alpha, max atom move = 1 1.191e-06 Iterations, force evaluations = 435 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77833 | 0.77833 | 0.77833 | 0.0 | 92.68 Neigh | 0.018294 | 0.018294 | 0.018294 | 0.0 | 2.18 Comm | 0.011092 | 0.011092 | 0.011092 | 0.0 | 1.32 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.05 Other | | 0.03158 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1044726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044726 -12.489878 -12.489878 -13.864967 -1.6154159 0.82275238 -40.802238 -12.489878 0 1044800 -12.491024 -12.491024 -0.40560796 0.0088629488 0.80950604 -2.0351929 -12.491024 0 1044900 -12.491055 -12.491055 0.1818966 0.40807536 -0.13111535 0.26872977 -12.491055 0 1045000 -12.491055 -12.491055 -0.043033014 0.057123576 -0.12428634 -0.06193628 -12.491055 0 1045100 -12.491055 -12.491055 -0.037884759 -0.026279371 -0.027481788 -0.05989312 -12.491055 0 1045200 -12.491055 -12.491055 0.004907069 0.0046692409 0.0039517334 0.0061002327 -12.491055 0 1045300 -12.491055 -12.491055 -4.3054946e-05 -1.5106661e-05 3.2736454e-05 -0.00014679463 -12.491055 0 1045400 -12.491055 -12.491055 8.7221709e-05 -6.5664843e-05 -0.00011540702 0.00044273699 -12.491055 0 1045430 -12.491055 -12.491055 -1.4226133e-06 -3.5906468e-06 -3.5756551e-06 2.8984619e-06 -12.491055 0 Loop time of 2.20634 on 1 procs for 704 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4898782379 -12.4910551078 -12.4910551078 Force two-norm initial, final = 0.136576 5.79286e-08 Force max component initial, final = 0.133795 1.17658e-08 Final line search alpha, max atom move = 0.5 5.88289e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 94.78 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.67 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 1.37 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.03 Other | | 0.06934 | | | 3.14 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1045430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045430 -12.499809 -12.499809 -13.5414 -2.816659 1.254275 -39.061815 -12.499809 0 1045500 -12.500874 -12.500874 2.5786623 0.70663729 -0.058391355 7.0877411 -12.500874 0 1045600 -12.500903 -12.500903 -0.0021382859 0.013637261 0.035950311 -0.056002429 -12.500903 0 1045700 -12.500903 -12.500903 0.0032131584 -0.0089713187 0.00020931036 0.018401483 -12.500903 0 1045800 -12.500903 -12.500903 0.0024076836 0.0010584574 0.0028324413 0.0033321521 -12.500903 0 1045892 -12.500903 -12.500903 0.0010578797 0.00082854302 0.001364989 0.00098010721 -12.500903 0 Loop time of 1.3863 on 1 procs for 462 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4998088601 -12.5009031674 -12.5009031674 Force two-norm initial, final = 0.131028 6.15391e-06 Force max component initial, final = 0.128012 4.47091e-06 Final line search alpha, max atom move = 1 4.47091e-06 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 92.33 Neigh | 0.024359 | 0.024359 | 0.024359 | 0.0 | 1.76 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 0.84 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.03 Other | | 0.06973 | | | 5.03 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1045892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045892 -12.508696 -12.508696 -11.920556 -5.1772286 3.0961719 -33.68061 -12.508696 0 1045900 -12.509238 -12.509238 1.0202885 0.82995309 0.89074804 1.3401645 -12.509238 0 1046000 -12.509503 -12.509503 -0.17439597 -0.27160525 -0.21797817 -0.033604486 -12.509503 0 1046100 -12.509511 -12.509511 -0.15323035 -0.1611257 -0.17753411 -0.12103125 -12.509511 0 1046200 -12.509511 -12.509511 -0.15061169 -0.20300457 -0.23388099 -0.0149495 -12.509511 0 1046300 -12.509512 -12.509512 -0.012318825 -0.04077196 0.019938177 -0.016122692 -12.509512 0 1046400 -12.509512 -12.509512 0.0080406588 0.021007578 0.011074631 -0.0079602333 -12.509512 0 1046500 -12.509512 -12.509512 0.0052775024 0.0074582083 0.0060411893 0.0023331095 -12.509512 0 1046600 -12.509512 -12.509512 0.00026262524 0.00029352113 0.00054489421 -5.0539625e-05 -12.509512 0 1046618 -12.509512 -12.509512 -1.1201332e-06 9.1366843e-06 -8.0184791e-06 -4.4786048e-06 -12.509512 0 Loop time of 1.42011 on 1 procs for 726 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5086956258 -12.5095116575 -12.5095116575 Force two-norm initial, final = 0.114375 1.89033e-07 Force max component initial, final = 0.110316 3.87688e-08 Final line search alpha, max atom move = 0.5 1.93844e-08 Iterations, force evaluations = 726 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 94.07 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 0.93 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 1.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.05 Other | | 0.05301 | | | 3.73 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046618 -12.515239 -12.515239 -9.7300773 -7.0037293 4.9263071 -27.11281 -12.515239 0 1046700 -12.515683 -12.515683 -1.3133374 -0.17056257 -2.5926922 -1.1767575 -12.515683 0 1046800 -12.515687 -12.515687 -0.16535564 -0.17129844 -0.042870709 -0.28189776 -12.515687 0 1046900 -12.515688 -12.515688 -0.037916754 -0.055975973 -0.011295048 -0.04647924 -12.515688 0 1047000 -12.515688 -12.515688 -0.014829029 0.074098028 0.092541823 -0.21112694 -12.515688 0 1047100 -12.515689 -12.515689 -0.018163424 -0.031432297 -0.022967072 -9.0902522e-05 -12.515689 0 1047200 -12.515689 -12.515689 0.0051894999 0.0024226534 -0.0028208086 0.015966655 -12.515689 0 1047300 -12.515689 -12.515689 0.0071155647 0.018276952 0.0050225821 -0.0019528399 -12.515689 0 1047400 -12.515689 -12.515689 -0.0014512485 -0.002877173 -0.0012255688 -0.00025100365 -12.515689 0 1047500 -12.515689 -12.515689 -0.00073468384 -0.00084877323 -0.00067578075 -0.00067949756 -12.515689 0 1047582 -12.515689 -12.515689 -5.475405e-06 0.00013373709 -4.396048e-05 -0.00010620283 -12.515689 0 Loop time of 1.89031 on 1 procs for 964 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 = -12.5152391447 -12.5156885477 -12.5156885477 Force two-norm initial, final = 0.0945866 6.16068e-07 Force max component initial, final = 0.088764 4.37704e-07 Final line search alpha, max atom move = 1 4.37704e-07 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.778 | 1.778 | 1.778 | 0.0 | 94.06 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 0.78 Comm | 0.023549 | 0.023549 | 0.023549 | 0.0 | 1.25 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.05 Other | | 0.07288 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1047582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047582 -12.518412 -12.518412 -4.1629999 -8.3759221 6.9775378 -11.090615 -12.518412 0 1047600 -12.518478 -12.518478 0.82714444 -0.55320866 1.7687949 1.2658471 -12.518478 0 1047700 -12.518498 -12.518498 0.40284026 0.10771522 1.246332 -0.14552643 -12.518498 0 1047800 -12.5185 -12.5185 0.0057862328 0.039963303 -0.015791915 -0.0068126901 -12.5185 0 1047900 -12.5185 -12.5185 0.00056155988 0.0031433238 0.0018484196 -0.0033070637 -12.5185 0 1048000 -12.5185 -12.5185 0.00028419437 0.00076264875 0.0029629301 -0.0028729958 -12.5185 0 1048100 -12.5185 -12.5185 6.1417905e-07 3.2680187e-06 -5.6009489e-07 -8.6538668e-07 -12.5185 0 1048200 -12.5185 -12.5185 2.7587625e-09 4.9476052e-08 -1.9155737e-08 -2.2044027e-08 -12.5185 0 1048261 -12.5185 -12.5185 -3.5676513e-09 3.0368528e-08 -1.9005007e-08 -2.2066476e-08 -12.5185 0 Loop time of 1.36177 on 1 procs for 679 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 = -12.5184121023 -12.5185001862 -12.5185001862 Force two-norm initial, final = 0.0514746 1.37933e-10 Force max component initial, final = 0.0362968 9.93899e-11 Final line search alpha, max atom move = 1 9.93899e-11 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.282 | 1.282 | 1.282 | 0.0 | 94.14 Neigh | 0.0098391 | 0.0098391 | 0.0098391 | 0.0 | 0.72 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 1.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.05233 | | | 3.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1048261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048261 -12.517907 -12.517907 0.80877923 -8.8770445 8.6276121 2.67577 -12.517907 0 1048300 -12.517918 -12.517918 0.020250929 0.013626634 0.029826836 0.017299317 -12.517918 0 1048400 -12.517918 -12.517918 0.0063112137 0.0071327027 0.0091218467 0.0026790917 -12.517918 0 1048500 -12.517918 -12.517918 -0.0078582531 -0.010877556 -0.013645626 0.00094842261 -12.517918 0 1048600 -12.517918 -12.517918 0.00010097657 0.00032966017 0.00039586325 -0.00042259371 -12.517918 0 1048639 -12.517918 -12.517918 -3.3121981e-08 -1.2923246e-06 8.6757572e-07 3.253829e-07 -12.517918 0 Loop time of 0.741056 on 1 procs for 378 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5179073908 -12.5179182818 -12.5179182818 Force two-norm initial, final = 0.0414853 9.23122e-08 Force max component initial, final = 0.0290483 1.92793e-08 Final line search alpha, max atom move = 0.5 9.63966e-09 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70371 | 0.70371 | 0.70371 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089705 | 0.0089705 | 0.0089705 | 0.0 | 1.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.05 Other | | 0.02794 | | | 3.77 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1048639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048639 -12.514628 -12.514628 5.2142077 -7.6524218 9.4267253 13.86832 -12.514628 0 1048700 -12.514749 -12.514749 0.077937565 -0.03652988 0.23806728 0.032275294 -12.514749 0 1048800 -12.514755 -12.514755 -0.075315896 -0.10335074 -0.011979581 -0.11061737 -12.514755 0 1048900 -12.514755 -12.514755 -0.042318825 -0.033169937 -0.05100949 -0.042777048 -12.514755 0 1049000 -12.514755 -12.514755 -4.782213e-05 -0.017964275 -0.0049771475 0.022797956 -12.514755 0 1049100 -12.514755 -12.514755 0.00077205438 0.002582009 -0.0030753768 0.0028095309 -12.514755 0 1049200 -12.514755 -12.514755 -0.00032730921 0.00031972996 -0.00040176064 -0.00089989696 -12.514755 0 1049300 -12.514755 -12.514755 -2.8084421e-07 3.426274e-07 -4.081446e-07 -7.7701543e-07 -12.514755 0 1049382 -12.514755 -12.514755 -3.0790237e-07 3.0828498e-06 -2.8740908e-06 -1.1324661e-06 -12.514755 0 Loop time of 1.40893 on 1 procs for 743 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 = -12.5146282716 -12.5147546418 -12.5147546418 Force two-norm initial, final = 0.0610888 1.44618e-08 Force max component initial, final = 0.0453824 1.00921e-08 Final line search alpha, max atom move = 1 1.00921e-08 Iterations, force evaluations = 743 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3302 | 1.3302 | 1.3302 | 0.0 | 94.41 Neigh | 0.0058012 | 0.0058012 | 0.0058012 | 0.0 | 0.41 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 1.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.054 | | | 3.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1049382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049382 -12.509922 -12.509922 7.275264 -7.7206369 9.2615493 20.28488 -12.509922 0 1049400 -12.510139 -12.510139 -0.40271772 -0.44488066 0.073167525 -0.83644003 -12.510139 0 1049500 -12.510177 -12.510177 -0.10974546 -0.1922662 -0.14376632 0.0067961481 -12.510177 0 1049600 -12.510177 -12.510177 -0.046232275 -0.067288301 -0.080029487 0.0086209641 -12.510177 0 1049700 -12.510177 -12.510177 -0.0061977294 -0.011137927 -0.0092488962 0.0017936345 -12.510177 0 1049800 -12.510177 -12.510177 -0.00025221063 -0.0015847264 0.0011887137 -0.00036061916 -12.510177 0 1049900 -12.510177 -12.510177 4.5810452e-07 -1.3082635e-06 5.535356e-06 -2.8527789e-06 -12.510177 0 1050000 -12.510177 -12.510177 1.0584311e-07 8.3656366e-08 1.3339499e-07 1.0047796e-07 -12.510177 0 1050100 -12.510177 -12.510177 -3.6643883e-10 -4.9336802e-10 -1.2499787e-10 -4.8095059e-10 -12.510177 0 1050113 -12.510177 -12.510177 -7.8222421e-10 -3.9755403e-10 -1.2240838e-09 -7.250348e-10 -12.510177 0 Loop time of 1.35477 on 1 procs for 731 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5099218975 -12.5101767776 -12.5101767776 Force two-norm initial, final = 0.0785052 8.24016e-12 Force max component initial, final = 0.0663907 4.0067e-12 Final line search alpha, max atom move = 0.5 2.00335e-12 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 94.36 Neigh | 0.0058146 | 0.0058146 | 0.0058146 | 0.0 | 0.43 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 1.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.05 Other | | 0.05255 | | | 3.88 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1050113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050113 -12.504845 -12.504845 8.0907152 -6.5622427 8.3815984 22.45279 -12.504845 0 1050200 -12.505171 -12.505171 -0.0043935589 -0.087651045 0.031284026 0.043186342 -12.505171 0 1050300 -12.505172 -12.505172 -0.011217353 -0.030115927 -0.019170267 0.015634135 -12.505172 0 1050400 -12.505172 -12.505172 -0.00013805202 -0.0002073783 -0.00011954929 -8.7228473e-05 -12.505172 0 1050500 -12.505172 -12.505172 7.3234395e-05 9.223519e-05 0.00016055189 -3.3083898e-05 -12.505172 0 1050600 -12.505172 -12.505172 -7.2117954e-05 -0.00018254346 -0.00018512419 0.00015131379 -12.505172 0 1050700 -12.505172 -12.505172 -1.5745388e-06 1.795929e-05 9.5559961e-06 -3.2238902e-05 -12.505172 0 1050800 -12.505172 -12.505172 7.960503e-06 -1.5722527e-05 7.3550656e-06 3.224897e-05 -12.505172 0 1050818 -12.505172 -12.505172 -1.0147876e-07 2.6157371e-06 -1.1948409e-06 -1.7253325e-06 -12.505172 0 Loop time of 1.37087 on 1 procs for 705 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5048446417 -12.5051722994 -12.5051722994 Force two-norm initial, final = 0.0828001 1.3475e-08 Force max component initial, final = 0.0735032 8.56697e-09 Final line search alpha, max atom move = 0.5 4.28348e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 94.22 Neigh | 0.010212 | 0.010212 | 0.010212 | 0.0 | 0.74 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 1.21 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.05 Other | | 0.05168 | | | 3.77 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1050818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050818 -12.500158 -12.500158 7.3317022 -5.4665658 6.320467 21.141206 -12.500158 0 1050900 -12.50042 -12.50042 -0.17298675 -0.24173334 -0.17497693 -0.10224997 -12.50042 0 1051000 -12.500424 -12.500424 0.11163562 0.24809882 0.1768934 -0.090085348 -12.500424 0 1051100 -12.500424 -12.500424 -0.02375964 0.043437944 0.017505456 -0.13222232 -12.500424 0 1051200 -12.500424 -12.500424 0.0098924268 -0.037346646 0.022625643 0.044398284 -12.500424 0 1051300 -12.500425 -12.500425 0.014635185 0.032600577 0.0026529423 0.0086520356 -12.500425 0 1051400 -12.500425 -12.500425 -0.0019436867 -0.0059516758 -0.0002685903 0.00038920611 -12.500425 0 1051500 -12.500425 -12.500425 0.00071737411 -0.0015209644 0.0087516482 -0.0050785615 -12.500425 0 1051600 -12.500425 -12.500425 0.00052036232 0.00070336883 0.00082633859 3.137952e-05 -12.500425 0 1051700 -12.500425 -12.500425 -9.9817401e-05 8.0476847e-05 0.00013647719 -0.00051640624 -12.500425 0 1051800 -12.500425 -12.500425 -6.9605486e-06 -2.477665e-06 -5.7699574e-06 -1.2634023e-05 -12.500425 0 1051883 -12.500425 -12.500425 -8.7275325e-08 -1.5827909e-07 -2.1344377e-08 -8.2202508e-08 -12.500425 0 Loop time of 2.27644 on 1 procs for 1065 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5001579656 -12.5004245136 -12.5004245136 Force two-norm initial, final = 0.0758269 9.3371e-10 Force max component initial, final = 0.0692299 5.18496e-10 Final line search alpha, max atom move = 0.5 2.59248e-10 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.16 | 2.16 | 2.16 | 0.0 | 94.89 Neigh | 0.0077586 | 0.0077586 | 0.0077586 | 0.0 | 0.34 Comm | 0.025089 | 0.025089 | 0.025089 | 0.0 | 1.10 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.08237 | | | 3.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1051883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051883 -12.496171 -12.496171 5.8750014 -4.8221614 4.5133476 17.933818 -12.496171 0 1051900 -12.496337 -12.496337 0.80166797 2.8267678 0.26348887 -0.6852528 -12.496337 0 1052000 -12.496357 -12.496357 0.37149189 -0.068524404 -0.086298467 1.2692986 -12.496357 0 1052100 -12.496362 -12.496362 -0.033895527 -0.37003647 0.22195226 0.046397634 -12.496362 0 1052200 -12.496362 -12.496362 0.013724808 -0.041110232 0.046163997 0.036120659 -12.496362 0 1052300 -12.496362 -12.496362 0.0078036341 0.0038855256 0.0087836298 0.010741747 -12.496362 0 1052400 -12.496362 -12.496362 0.0031919082 0.012507085 0.0037942886 -0.006725649 -12.496362 0 1052500 -12.496362 -12.496362 -0.00099963305 -0.0015018789 0.001186203 -0.0026832233 -12.496362 0 1052589 -12.496362 -12.496362 -1.3986205e-07 -8.5742898e-07 -8.7332342e-08 5.2517517e-07 -12.496362 0 Loop time of 1.40645 on 1 procs for 706 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4961710539 -12.4963620568 -12.4963620568 Force two-norm initial, final = 0.0637645 2.08101e-07 Force max component initial, final = 0.0587419 3.72723e-08 Final line search alpha, max atom move = 0.5 1.86362e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3302 | 1.3302 | 1.3302 | 0.0 | 94.58 Neigh | 0.0048983 | 0.0048983 | 0.0048983 | 0.0 | 0.35 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 1.20 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.05375 | | | 3.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1052589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052589 -12.493114 -12.493114 5.0340856 -2.9484638 4.0712613 13.979459 -12.493114 0 1052600 -12.493206 -12.493206 0.67928868 0.77713705 -2.6841252 3.9448542 -12.493206 0 1052700 -12.49323 -12.49323 0.086307655 0.12527079 0.20623115 -0.072578977 -12.49323 0 1052800 -12.49323 -12.49323 -0.012527953 0.016221909 -0.0615378 0.0077320329 -12.49323 0 1052900 -12.49323 -12.49323 -0.0056905677 -0.012958641 -0.0022065611 -0.0019065011 -12.49323 0 1053000 -12.49323 -12.49323 0.00099466979 0.00089071694 0.000728364 0.0013649284 -12.49323 0 1053100 -12.49323 -12.49323 -3.7754756e-05 0.0028240466 -0.00047350318 -0.0024638077 -12.49323 0 1053200 -12.49323 -12.49323 -1.1446161e-05 -9.5682711e-06 -1.6841284e-05 -7.9289286e-06 -12.49323 0 1053295 -12.49323 -12.49323 2.9493032e-09 2.3561064e-09 4.1144472e-09 2.377356e-09 -12.49323 0 Loop time of 1.38212 on 1 procs for 706 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4931139273 -12.4932301552 -12.4932301552 Force two-norm initial, final = 0.0495666 4.83713e-10 Force max component initial, final = 0.0457987 1.15444e-10 Final line search alpha, max atom move = 0.5 5.77221e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 94.59 Neigh | 0.0045967 | 0.0045967 | 0.0045967 | 0.0 | 0.33 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 1.20 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.05287 | | | 3.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1053295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053295 -12.491063 -12.491063 3.3316577 -1.8445176 2.6229716 9.216519 -12.491063 0 1053300 -12.491094 -12.491094 -8.5328741 -10.180565 -6.0387661 -9.3792915 -12.491094 0 1053400 -12.491114 -12.491114 0.0064050756 0.0017864377 -0.013979662 0.031408451 -12.491114 0 1053500 -12.491114 -12.491114 0.0015182325 -0.0061401667 0.01088219 -0.00018732616 -12.491114 0 1053600 -12.491114 -12.491114 0.01150204 0.00070633698 0.018586851 0.015212931 -12.491114 0 1053700 -12.491114 -12.491114 -0.0065421102 -0.0092242014 -0.0035606395 -0.0068414899 -12.491114 0 1053800 -12.491114 -12.491114 -8.437165e-05 -5.5275205e-05 4.1401103e-06 -0.00020197986 -12.491114 0 1053900 -12.491114 -12.491114 6.442308e-05 0.00018500615 2.6967151e-05 -1.8704061e-05 -12.491114 0 1053976 -12.491114 -12.491114 1.4947253e-06 -1.2364466e-05 8.6477648e-06 8.2008767e-06 -12.491114 0 Loop time of 1.78463 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 = -12.4910629687 -12.4911137649 -12.4911137649 Force two-norm initial, final = 0.0325596 5.64656e-08 Force max component initial, final = 0.0302 4.05208e-08 Final line search alpha, max atom move = 1 4.05208e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7 | 1.7 | 1.7 | 0.0 | 95.26 Neigh | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 0.17 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 0.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.04 Other | | 0.06467 | | | 3.62 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1053976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053976 -12.49008 -12.49008 1.8834067 -0.33260694 1.6212587 4.3615682 -12.49008 0 1054000 -12.490091 -12.490091 0.0087764589 0.076608123 0.040713993 -0.090992739 -12.490091 0 1054100 -12.490092 -12.490092 0.14885154 0.18095104 0.090392579 0.17521099 -12.490092 0 1054200 -12.490092 -12.490092 0.019543779 0.0049411077 -0.032418645 0.086108876 -12.490092 0 1054300 -12.490092 -12.490092 -0.009258183 -0.024596495 -0.0044476164 0.0012695621 -12.490092 0 1054400 -12.490092 -12.490092 -0.00094963056 -0.0048233665 -0.0021430191 0.0041174939 -12.490092 0 1054484 -12.490092 -12.490092 0.00032339059 0.00031313913 0.00051308214 0.0001439505 -12.490092 0 Loop time of 1.13776 on 1 procs for 508 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 = -12.4900802774 -12.490091654 -12.490091654 Force two-norm initial, final = 0.0155542 2.2497e-06 Force max component initial, final = 0.0142934 1.68152e-06 Final line search alpha, max atom move = 1 1.68152e-06 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 95.46 Neigh | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.19 Comm | 0.011679 | 0.011679 | 0.011679 | 0.0 | 1.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.05 Other | | 0.03725 | | | 3.27 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1054484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054484 -12.490202 -12.490202 -0.2541263 0.46131467 -0.43962958 -0.78406398 -12.490202 0 1054500 -12.490203 -12.490203 -0.028702838 -0.041649585 -0.019112161 -0.025346768 -12.490203 0 1054600 -12.490203 -12.490203 -0.0033099025 -0.020573283 -0.013199776 0.023843351 -12.490203 0 1054700 -12.490203 -12.490203 0.0032265359 0.001617613 0.0014972095 0.0065647854 -12.490203 0 1054787 -12.490203 -12.490203 -0.0010996637 -0.00078923286 -0.00092013045 -0.0015896278 -12.490203 0 Loop time of 0.582856 on 1 procs for 303 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4902024791 -12.4902029005 -12.4902029005 Force two-norm initial, final = 0.00335765 6.81895e-06 Force max component initial, final = 0.00256964 5.20975e-06 Final line search alpha, max atom move = 1 5.20975e-06 Iterations, force evaluations = 303 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55323 | 0.55323 | 0.55323 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006906 | 0.006906 | 0.006906 | 0.0 | 1.18 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.05 Other | | 0.02239 | | | 3.84 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1054787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054787 -12.491444 -12.491444 -2.3527137 0.69400745 -1.9560123 -5.7961363 -12.491444 0 1054800 -12.491461 -12.491461 -0.78379701 -0.58290839 -1.1145828 -0.6538998 -12.491461 0 1054900 -12.491465 -12.491465 -0.0091811699 -0.018652572 -0.08341965 0.074528712 -12.491465 0 1055000 -12.491465 -12.491465 -0.008197324 -0.0089060224 -0.014005105 -0.0016808451 -12.491465 0 1055100 -12.491465 -12.491465 -0.0044026512 -0.0037947407 -0.0029573188 -0.0064558942 -12.491465 0 1055200 -12.491465 -12.491465 4.2654196e-05 0.000103062 -5.1888618e-05 7.6789202e-05 -12.491465 0 1055202 -12.491465 -12.491465 -0.00035498327 -0.00085348879 0.00023755239 -0.00044901341 -12.491465 0 Loop time of 1.20559 on 1 procs for 415 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 = -12.4914436732 -12.4914649679 -12.4914649679 Force two-norm initial, final = 0.0205463 3.26775e-06 Force max component initial, final = 0.0189957 2.79687e-06 Final line search alpha, max atom move = 1 2.79687e-06 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 95.26 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.09 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 2.09 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.03 Other | | 0.03045 | | | 2.53 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1055202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055202 -12.493726 -12.493726 -3.6390449 2.1325396 -2.8371836 -10.212491 -12.493726 0 1055300 -12.493791 -12.493791 0.00351291 -0.33580927 0.25963466 0.086713333 -12.493791 0 1055400 -12.493793 -12.493793 0.20143301 -0.0037473807 0.37880059 0.22924581 -12.493793 0 1055500 -12.493793 -12.493793 0.064602624 -0.043076917 0.19129513 0.045589655 -12.493793 0 1055600 -12.493793 -12.493793 -0.0014060042 -0.05320329 -0.058385775 0.10737105 -12.493793 0 1055700 -12.493793 -12.493793 0.00014317976 -0.00031214601 -0.0009143882 0.0016560735 -12.493793 0 1055800 -12.493793 -12.493793 -4.7834824e-05 -0.00027623081 -0.00021784906 0.0003505754 -12.493793 0 1055900 -12.493793 -12.493793 -2.8379442e-05 -5.9289612e-05 -3.3189216e-05 7.3405006e-06 -12.493793 0 1055970 -12.493793 -12.493793 5.1981619e-07 -4.1971605e-07 4.6471718e-07 1.5144474e-06 -12.493793 0 Loop time of 1.55459 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4937259002 -12.4937933043 -12.4937933043 Force two-norm initial, final = 0.0360868 6.83096e-09 Force max component initial, final = 0.0334665 4.96295e-09 Final line search alpha, max atom move = 0.5 2.48148e-09 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 94.52 Neigh | 0.0052321 | 0.0052321 | 0.0052321 | 0.0 | 0.34 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 1.26 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.05955 | | | 3.83 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1055970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055970 -12.496978 -12.496978 -4.7557405 3.6694928 -3.7865362 -14.150178 -12.496978 0 1056000 -12.497103 -12.497103 -0.40959068 -0.34195795 -0.34688751 -0.53992657 -12.497103 0 1056100 -12.497109 -12.497109 0.075962446 0.13151252 0.1384274 -0.042052583 -12.497109 0 1056200 -12.49711 -12.49711 0.0095470247 -0.012586236 0.084694299 -0.043466989 -12.49711 0 1056300 -12.497111 -12.497111 0.015791893 -0.057155016 0.11685963 -0.012328941 -12.497111 0 1056400 -12.497111 -12.497111 -0.010897979 -0.0048484113 -0.026556854 -0.0012886716 -12.497111 0 1056500 -12.497111 -12.497111 0.0054046359 -0.0031624275 0.014506734 0.0048696015 -12.497111 0 1056600 -12.497111 -12.497111 -0.00029600687 0.00042433992 -0.00069832789 -0.00061403263 -12.497111 0 1056676 -12.497111 -12.497111 -2.2264993e-07 -1.6663559e-07 -2.3871806e-07 -2.6259613e-07 -12.497111 0 Loop time of 1.47696 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4969783963 -12.4971106311 -12.4971106311 Force two-norm initial, final = 0.0503889 3.96481e-08 Force max component initial, final = 0.0463641 8.75167e-09 Final line search alpha, max atom move = 0.5 4.37583e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 94.53 Neigh | 0.005826 | 0.005826 | 0.005826 | 0.0 | 0.39 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 1.23 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.05585 | | | 3.78 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1056676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056676 -12.501118 -12.501118 -5.289508 5.0761816 -4.3991077 -16.545598 -12.501118 0 1056700 -12.501293 -12.501293 2.2241238 1.418443 5.0883634 0.16556495 -12.501293 0 1056800 -12.501312 -12.501312 -0.32557296 -0.21115785 -0.68071605 -0.084844964 -12.501312 0 1056900 -12.501312 -12.501312 0.077730201 0.22841058 -0.068747088 0.073527114 -12.501312 0 1057000 -12.501313 -12.501313 -0.098909919 -0.0051827427 -0.11671244 -0.17483458 -12.501313 0 1057100 -12.501313 -12.501313 0.03924815 0.041493915 0.046395995 0.029854541 -12.501313 0 1057200 -12.501313 -12.501313 -0.00039934873 0.0014520155 0.0016213542 -0.0042714158 -12.501313 0 1057300 -12.501313 -12.501313 -0.0031408633 -0.014884669 0.0032169844 0.0022450942 -12.501313 0 1057400 -12.501313 -12.501313 0.00018038101 0.00011792652 0.00016841591 0.0002548006 -12.501313 0 1057463 -12.501313 -12.501313 8.4600551e-06 2.8380954e-05 1.3642118e-05 -1.6642907e-05 -12.501313 0 Loop time of 1.60673 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.5011181432 -12.5013129026 -12.5013129026 Force two-norm initial, final = 0.0596511 1.72414e-07 Force max component initial, final = 0.054203 9.29476e-08 Final line search alpha, max atom move = 0.5 4.64738e-08 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5159 | 1.5159 | 1.5159 | 0.0 | 94.35 Neigh | 0.0081527 | 0.0081527 | 0.0081527 | 0.0 | 0.51 Comm | 0.02026 | 0.02026 | 0.02026 | 0.0 | 1.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.05 Other | | 0.06148 | | | 3.83 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1057463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057463 -12.505844 -12.505844 -7.7225417 3.9629066 -6.5830646 -20.547467 -12.505844 0 1057500 -12.5061 -12.5061 0.25769061 0.69928635 0.14705315 -0.073267665 -12.5061 0 1057600 -12.506121 -12.506121 0.020149017 0.016952547 0.039444178 0.0040503259 -12.506121 0 1057700 -12.506121 -12.506121 -0.010878593 -0.0019863383 0.01182832 -0.04247776 -12.506121 0 1057800 -12.506121 -12.506121 -0.014093716 -0.012231468 -0.023289656 -0.0067600235 -12.506121 0 1057900 -12.506121 -12.506121 -0.001025681 0.00079723679 -0.00056720372 -0.0033070761 -12.506121 0 1058000 -12.506121 -12.506121 -0.00084849128 -0.0015131539 -0.00080193344 -0.00023038651 -12.506121 0 1058100 -12.506121 -12.506121 5.0698447e-05 0.00019923928 -0.00025773069 0.00021058675 -12.506121 0 1058172 -12.506121 -12.506121 3.2717429e-07 -2.0047126e-05 2.2139773e-05 -1.1111239e-06 -12.506121 0 Loop time of 1.51214 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.505843758 -12.5061210538 -12.5061210538 Force two-norm initial, final = 0.0731108 2.10715e-07 Force max component initial, final = 0.0672995 7.2499e-08 Final line search alpha, max atom move = 0.5 3.62495e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4192 | 1.4192 | 1.4192 | 0.0 | 93.85 Neigh | 0.014801 | 0.014801 | 0.014801 | 0.0 | 0.98 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 1.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.05858 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1058172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058172 -12.510745 -12.510745 -7.7684503 5.8566466 -8.4753944 -20.686603 -12.510745 0 1058200 -12.510999 -12.510999 -1.1558705 -0.80453332 -0.78720518 -1.875873 -12.510999 0 1058300 -12.511031 -12.511031 -0.069335316 -0.095129476 -0.087913355 -0.024963117 -12.511031 0 1058400 -12.511031 -12.511031 0.0091928288 -0.0081606475 0.042768433 -0.0070292996 -12.511031 0 1058500 -12.511031 -12.511031 0.00040233115 0.0012058426 0.00039876441 -0.00039761359 -12.511031 0 1058540 -12.511031 -12.511031 -1.7130131e-07 -1.0355683e-05 -1.0416313e-06 1.088341e-05 -12.511031 0 Loop time of 0.765765 on 1 procs for 368 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.510745131 -12.5110311042 -12.5110311042 Force two-norm initial, final = 0.0769018 4.37736e-07 Force max component initial, final = 0.0677361 9.88329e-08 Final line search alpha, max atom move = 0.5 4.94165e-08 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71568 | 0.71568 | 0.71568 | 0.0 | 93.46 Neigh | 0.010525 | 0.010525 | 0.010525 | 0.0 | 1.37 Comm | 0.0097306 | 0.0097306 | 0.0097306 | 0.0 | 1.27 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.05 Other | | 0.02942 | | | 3.84 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 25 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 : 1058540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058540 -12.515018 -12.515018 -6.3608691 6.3488218 -8.4322306 -16.999199 -12.515018 0 1058600 -12.515216 -12.515216 -0.012309492 -0.12595965 0.21572082 -0.12668965 -12.515216 0 1058700 -12.515222 -12.515222 0.080517988 0.040654844 0.18423824 0.016660876 -12.515222 0 1058800 -12.515222 -12.515222 0.0063276856 -0.01072112 -0.022253536 0.051957712 -12.515222 0 1058900 -12.515222 -12.515222 -0.0043615345 0.0015757568 0.043090945 -0.057751305 -12.515222 0 1059000 -12.515222 -12.515222 0.017211278 0.017648112 0.0076008002 0.026384922 -12.515222 0 1059100 -12.515222 -12.515222 -0.00048904249 0.00037392506 -0.00030432088 -0.0015367317 -12.515222 0 1059200 -12.515222 -12.515222 -4.6168872e-05 -0.00047474947 -4.6872337e-06 0.00034093009 -12.515222 0 1059300 -12.515222 -12.515222 6.3667394e-06 -6.6149953e-07 1.8084503e-05 1.6772143e-06 -12.515222 0 1059400 -12.515222 -12.515222 -1.4191482e-06 -8.2474463e-07 -3.7453646e-06 3.1266477e-07 -12.515222 0 1059500 -12.515222 -12.515222 -2.7795387e-07 -9.1492275e-08 -3.6932987e-07 -3.7303947e-07 -12.515222 0 1059600 -12.515222 -12.515222 3.0602789e-09 1.311087e-08 -1.2245738e-08 8.3157046e-09 -12.515222 0 1059700 -12.515222 -12.515222 -2.1784663e-08 -2.5197256e-08 -1.1306617e-08 -2.8850117e-08 -12.515222 0 1059800 -12.515222 -12.515222 4.962857e-09 2.7045643e-09 5.6938099e-09 6.4901967e-09 -12.515222 0 1059900 -12.515222 -12.515222 -3.8909243e-10 -1.1807867e-09 4.0954184e-10 -3.960324e-10 -12.515222 0 1059957 -12.515222 -12.515222 -2.2568879e-10 -1.2609728e-10 -1.4288393e-10 -4.0808517e-10 -12.515222 0 Loop time of 2.98955 on 1 procs for 1417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5150179518 -12.5152219516 -12.5152219516 Force two-norm initial, final = 0.0665435 1.64065e-12 Force max component initial, final = 0.0556466 1.33593e-12 Final line search alpha, max atom move = 1 1.33593e-12 Iterations, force evaluations = 1417 2831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8257 | 2.8257 | 2.8257 | 0.0 | 94.52 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 0.35 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 1.20 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.05 Other | | 0.1157 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 23 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 : 1059957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059957 -12.51754 -12.51754 -3.4177909 8.1868677 -8.658253 -9.7819875 -12.51754 0 1060000 -12.517609 -12.517609 -0.1099635 -0.41826384 0.59162285 -0.50324952 -12.517609 0 1060100 -12.517611 -12.517611 0.090375912 0.034288257 0.065571883 0.1712676 -12.517611 0 1060200 -12.517611 -12.517611 -0.06210353 -0.0048995633 -0.098941611 -0.082469416 -12.517611 0 1060300 -12.517611 -12.517611 0.016704886 -0.024273958 0.020053779 0.054334836 -12.517611 0 1060400 -12.517612 -12.517612 -0.0012763731 0.0011396806 -0.013559416 0.0085906154 -12.517612 0 1060500 -12.517612 -12.517612 0.0035109761 0.0050881881 0.0025943407 0.0028503995 -12.517612 0 1060600 -12.517612 -12.517612 -0.00089302811 0.0010848597 -0.00093229777 -0.0028316462 -12.517612 0 1060700 -12.517612 -12.517612 1.7003651e-06 -0.00053165405 0.00046189351 7.4861645e-05 -12.517612 0 1060800 -12.517612 -12.517612 0.00052376632 -0.00019170801 0.00089623914 0.00086676782 -12.517612 0 1060900 -12.517612 -12.517612 3.3026011e-08 -9.210226e-07 -5.5907332e-07 1.579174e-06 -12.517612 0 1061000 -12.517612 -12.517612 -2.1917472e-08 -1.118425e-07 -2.4023562e-08 7.0113651e-08 -12.517612 0 1061100 -12.517612 -12.517612 -5.0610627e-09 -1.1036753e-10 1.0811437e-09 -1.6153964e-08 -12.517612 0 1061151 -12.517612 -12.517612 7.0305108e-09 7.3128889e-09 5.7950521e-09 7.9835913e-09 -12.517612 0 Loop time of 2.42472 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5175398924 -12.5176115298 -12.5176115298 Force two-norm initial, final = 0.0509124 4.04643e-11 Force max component initial, final = 0.0320141 2.61295e-11 Final line search alpha, max atom move = 1 2.61295e-11 Iterations, force evaluations = 1194 2383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2966 | 2.2966 | 2.2966 | 0.0 | 94.72 Neigh | 0.0033798 | 0.0033798 | 0.0033798 | 0.0 | 0.14 Comm | 0.028881 | 0.028881 | 0.028881 | 0.0 | 1.19 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.05 Other | | 0.09446 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1061151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061151 -12.517073 -12.517073 0.88598621 8.8064907 -8.1333962 1.9848641 -12.517073 0 1061200 -12.517081 -12.517081 -0.027409944 -0.0553889 0.079127563 -0.10596849 -12.517081 0 1061300 -12.517081 -12.517081 -7.4115094e-05 -0.0018175411 -0.0030324258 0.0046276217 -12.517081 0 1061400 -12.517081 -12.517081 0.0018773993 0.0023468348 0.0018048652 0.0014804978 -12.517081 0 1061500 -12.517081 -12.517081 -0.0001361522 1.4814531e-05 0.00029075329 -0.00071402442 -12.517081 0 1061600 -12.517081 -12.517081 -0.00013658983 -0.00043516201 -0.00063056298 0.00065595551 -12.517081 0 1061700 -12.517081 -12.517081 2.6406107e-06 -6.8074683e-06 -5.6492401e-06 2.037854e-05 -12.517081 0 1061778 -12.517081 -12.517081 1.389388e-06 1.4342366e-06 1.6201927e-06 1.1137348e-06 -12.517081 0 Loop time of 1.28287 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5170733829 -12.517081493 -12.517081493 Force two-norm initial, final = 0.0397863 8.04568e-09 Force max component initial, final = 0.0288182 5.30312e-09 Final line search alpha, max atom move = 1 5.30312e-09 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2171 | 1.2171 | 1.2171 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 1.18 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.04995 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1061778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061778 -12.512895 -12.512895 7.017968 8.9836878 -5.9805164 18.050733 -12.512895 0 1061800 -12.513067 -12.513067 0.56987614 -0.99582284 1.3553338 1.3501174 -12.513067 0 1061900 -12.513091 -12.513091 0.40229254 0.1389045 0.33770168 0.73027143 -12.513091 0 1062000 -12.513092 -12.513092 0.046070721 0.050059828 -0.0008971897 0.089049524 -12.513092 0 1062100 -12.513092 -12.513092 0.0067905833 0.014325665 0.0048223204 0.001223764 -12.513092 0 1062200 -12.513092 -12.513092 0.00088884761 -0.002144056 -0.00049587165 0.0053064705 -12.513092 0 1062300 -12.513092 -12.513092 0.0005959006 -0.0008390629 0.0011307984 0.0014959663 -12.513092 0 1062400 -12.513092 -12.513092 0.0036582876 0.0048215683 0.0024650561 0.0036882383 -12.513092 0 1062440 -12.513092 -12.513092 0.00048110627 -0.00016018176 0.00016490317 0.0014385974 -12.513092 0 Loop time of 1.39773 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5128946036 -12.5130916773 -12.5130916773 Force two-norm initial, final = 0.06988 5.41004e-06 Force max component initial, final = 0.0590706 4.70757e-06 Final line search alpha, max atom move = 1 4.70757e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 94.47 Neigh | 0.0065134 | 0.0065134 | 0.0065134 | 0.0 | 0.47 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 1.18 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.05343 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062440 -12.505426 -12.505426 11.593679 7.8138344 -5.2911028 32.258304 -12.505426 0 1062500 -12.506043 -12.506043 -0.22156703 -0.23572252 -0.055857982 -0.37312058 -12.506043 0 1062600 -12.506057 -12.506057 0.17653132 0.3192886 -0.25682538 0.46713075 -12.506057 0 1062700 -12.506057 -12.506057 -0.037768189 -0.004008892 -0.029896049 -0.079399627 -12.506057 0 1062800 -12.506057 -12.506057 -0.0027187141 0.0065951731 -0.028890043 0.014138727 -12.506057 0 1062900 -12.506057 -12.506057 -0.0024263124 0.011808206 -0.009119736 -0.0099674075 -12.506057 0 1063000 -12.506057 -12.506057 -0.0050694682 -0.0062821093 -0.0053812738 -0.0035450215 -12.506057 0 1063100 -12.506057 -12.506057 -2.2670773e-05 8.9790243e-05 2.1332845e-05 -0.00017913541 -12.506057 0 1063182 -12.506057 -12.506057 9.4608705e-05 0.00013788949 -0.00010741318 0.0002533498 -12.506057 0 Loop time of 1.5511 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5054257546 -12.5060572907 -12.5060572907 Force two-norm initial, final = 0.112263 1.03856e-06 Force max component initial, final = 0.105588 8.29196e-07 Final line search alpha, max atom move = 1 8.29196e-07 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 93.98 Neigh | 0.014224 | 0.014224 | 0.014224 | 0.0 | 0.92 Comm | 0.019026 | 0.019026 | 0.019026 | 0.0 | 1.23 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.05929 | | | 3.82 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1063182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063182 -12.495989 -12.495989 14.658544 4.7199137 -3.4807985 42.736517 -12.495989 0 1063200 -12.49692 -12.49692 -0.80986528 0.37342867 -1.3366358 -1.4663887 -12.49692 0 1063300 -12.497028 -12.497028 -0.027466334 -0.0098318431 -0.14337801 0.070810849 -12.497028 0 1063400 -12.497032 -12.497032 -0.045410776 -0.059124312 -0.13023513 0.053127115 -12.497032 0 1063500 -12.497033 -12.497033 -0.025301455 -0.014467638 -0.031387852 -0.030048873 -12.497033 0 1063600 -12.497033 -12.497033 0.0008824997 0.0009248687 -0.00039603552 0.0021186659 -12.497033 0 1063700 -12.497033 -12.497033 -0.000167355 -0.00027947502 0.00014136603 -0.00036395602 -12.497033 0 1063795 -12.497033 -12.497033 -7.1154043e-06 7.2323576e-06 -8.339217e-06 -2.0239353e-05 -12.497033 0 Loop time of 1.24325 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4959890444 -12.497032703 -12.497032703 Force two-norm initial, final = 0.144358 7.58448e-08 Force max component initial, final = 0.139939 6.62655e-08 Final line search alpha, max atom move = 1 6.62655e-08 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 93.59 Neigh | 0.015909 | 0.015909 | 0.015909 | 0.0 | 1.28 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 1.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.04745 | | | 3.82 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063795 -12.485863 -12.485863 17.178063 2.8916186 -1.3284471 49.971017 -12.485863 0 1063800 -12.486604 -12.486604 -57.15127 -68.677013 -71.90864 -30.868158 -12.486604 0 1063900 -12.487189 -12.487189 -0.11869249 0.043406159 1.9849414 -2.384425 -12.487189 0 1064000 -12.487198 -12.487198 -0.15712692 -0.16428949 -0.20999498 -0.097096291 -12.487198 0 1064100 -12.487199 -12.487199 0.00035764356 -0.027687278 -0.062588222 0.09134843 -12.487199 0 1064200 -12.487199 -12.487199 -0.0062403256 -0.001782729 -0.031559036 0.014620788 -12.487199 0 1064300 -12.487199 -12.487199 0.0045403806 0.0070619993 -0.0096390373 0.01619818 -12.487199 0 1064400 -12.487199 -12.487199 -0.043934889 -0.063189918 -0.035282957 -0.033331792 -12.487199 0 1064500 -12.487199 -12.487199 -0.0039513427 -0.0042721885 -0.0036155776 -0.0039662619 -12.487199 0 1064600 -12.487199 -12.487199 0.0018869318 0.0031031093 0.00077515317 0.0017825329 -12.487199 0 1064700 -12.487199 -12.487199 0.004483187 -0.0008328029 0.0083709528 0.0059114111 -12.487199 0 1064800 -12.487199 -12.487199 0.00030620831 0.0002808417 0.00070047505 -6.2691822e-05 -12.487199 0 1064900 -12.487199 -12.487199 0.00034883617 0.0013575358 -1.4981244e-05 -0.00029604606 -12.487199 0 1065000 -12.487199 -12.487199 -5.446933e-05 1.2708379e-05 -0.00012460278 -5.1513587e-05 -12.487199 0 1065052 -12.487199 -12.487199 2.8629653e-06 6.3023854e-06 1.0334641e-05 -8.0481309e-06 -12.487199 0 Loop time of 2.60475 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4858633098 -12.487198701 -12.487198701 Force two-norm initial, final = 0.167477 5.06114e-08 Force max component initial, final = 0.163705 3.38743e-08 Final line search alpha, max atom move = 1 3.38743e-08 Iterations, force evaluations = 1257 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4537 | 2.4537 | 2.4537 | 0.0 | 94.20 Neigh | 0.016879 | 0.016879 | 0.016879 | 0.0 | 0.65 Comm | 0.031827 | 0.031827 | 0.031827 | 0.0 | 1.22 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.05 Other | | 0.1008 | | | 3.87 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1065052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065052 -12.476096 -12.476096 17.616481 2.1984914 -0.76465366 51.415605 -12.476096 0 1065100 -12.4774 -12.4774 -0.33589878 -1.7888625 0.28274746 0.49841869 -12.4774 0 1065200 -12.47747 -12.47747 0.0366569 0.055244967 0.026041049 0.028684684 -12.47747 0 1065300 -12.47747 -12.47747 0.066200547 0.044079612 0.062533701 0.091988329 -12.47747 0 1065400 -12.47747 -12.47747 0.043370159 0.05844654 0.042518879 0.029145058 -12.47747 0 1065500 -12.47747 -12.47747 -0.0031916262 -0.00277455 -0.0015695514 -0.0052307771 -12.47747 0 1065600 -12.47747 -12.47747 0.00035078562 0.00058154149 9.0178578e-05 0.0003806368 -12.47747 0 1065700 -12.47747 -12.47747 -7.2737017e-06 -0.00026507032 0.00016132485 8.1924367e-05 -12.47747 0 1065769 -12.47747 -12.47747 5.3985343e-08 -6.1167861e-08 9.0226671e-08 1.3289722e-07 -12.47747 0 Loop time of 1.7201 on 1 procs for 717 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4760963325 -12.4774702225 -12.4774702225 Force two-norm initial, final = 0.172132 1.24393e-08 Force max component initial, final = 0.168533 2.66249e-09 Final line search alpha, max atom move = 0.5 1.33124e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.599 | 1.599 | 1.599 | 0.0 | 92.96 Neigh | 0.0292 | 0.0292 | 0.0292 | 0.0 | 1.70 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 1.95 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.05744 | | | 3.34 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1065769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065769 -12.467205 -12.467205 17.2379 1.0872296 0.45120565 50.175266 -12.467205 0 1065800 -12.468363 -12.468363 -1.1725094 -2.1866347 -1.0957274 -0.23516601 -12.468363 0 1065900 -12.468473 -12.468473 -0.018032838 -0.03405274 -0.03790344 0.017857666 -12.468473 0 1066000 -12.468473 -12.468473 -0.053932321 0.060838755 -0.081644943 -0.14099078 -12.468473 0 1066100 -12.468473 -12.468473 -0.0018803898 0.0017464832 0.00099736282 -0.0083850155 -12.468473 0 1066200 -12.468473 -12.468473 0.0099391608 -0.02791815 0.018510352 0.03922528 -12.468473 0 1066300 -12.468473 -12.468473 0.002198173 -0.00011232667 0.0021312064 0.0045756394 -12.468473 0 1066400 -12.468473 -12.468473 0.0084014442 -0.001025979 0.014459409 0.011770903 -12.468473 0 1066500 -12.468473 -12.468473 2.7011017e-06 1.1196175e-05 -1.3142735e-06 -1.7785964e-06 -12.468473 0 1066600 -12.468473 -12.468473 1.0416e-06 3.4245156e-06 2.0574442e-06 -2.3571599e-06 -12.468473 0 1066700 -12.468473 -12.468473 -2.3135595e-08 -2.4902476e-08 -1.8859647e-08 -2.5644664e-08 -12.468473 0 1066753 -12.468473 -12.468473 -3.6473811e-10 -1.9331755e-10 -7.6248094e-10 -1.3841584e-10 -12.468473 0 Loop time of 2.35462 on 1 procs for 984 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 = -12.4672051713 -12.4684730948 -12.4684730948 Force two-norm initial, final = 0.16776 2.71406e-12 Force max component initial, final = 0.164566 2.50218e-12 Final line search alpha, max atom move = 1 2.50218e-12 Iterations, force evaluations = 984 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.232 | 2.232 | 2.232 | 0.0 | 94.79 Neigh | 0.016458 | 0.016458 | 0.016458 | 0.0 | 0.70 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 1.07 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.04 Other | | 0.07979 | | | 3.39 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1066753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066753 -12.459474 -12.459474 14.15734 -1.9259783 -0.13339744 44.531397 -12.459474 0 1066800 -12.460442 -12.460442 -1.5006333 -1.0230768 -1.0960316 -2.3827915 -12.460442 0 1066900 -12.460489 -12.460489 0.00073911662 -0.03199635 -0.03415547 0.068369169 -12.460489 0 1067000 -12.46049 -12.46049 -0.0046885327 -0.016869851 -0.016696188 0.019500442 -12.46049 0 1067100 -12.46049 -12.46049 0.0022278884 0.0022779961 0.0030824466 0.0013232224 -12.46049 0 1067127 -12.46049 -12.46049 0.00037614343 8.8452949e-05 -8.4406137e-05 0.0011243835 -12.46049 0 Loop time of 0.810708 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4594743284 -12.4604895126 -12.4604895126 Force two-norm initial, final = 0.149068 3.91963e-06 Force max component initial, final = 0.146145 3.68991e-06 Final line search alpha, max atom move = 1 3.68991e-06 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74905 | 0.74905 | 0.74905 | 0.0 | 92.39 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 2.42 Comm | 0.010767 | 0.010767 | 0.010767 | 0.0 | 1.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.03085 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1067127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067127 -12.462021 -12.462021 -2.5018173 -0.58219458 0.86039531 -7.7836526 -12.462021 0 1067200 -12.462055 -12.462055 0.54405866 0.847217 0.13675628 0.6482027 -12.462055 0 1067300 -12.462057 -12.462057 -0.0033796596 -0.0032171759 -0.13231822 0.12539642 -12.462057 0 1067400 -12.462057 -12.462057 -0.080859998 -0.051969509 -0.1055166 -0.085093885 -12.462057 0 1067500 -12.462057 -12.462057 -0.022728871 -0.020331998 -0.022616112 -0.025238503 -12.462057 0 1067600 -12.462057 -12.462057 0.018989255 0.029371866 0.010743052 0.016852846 -12.462057 0 1067700 -12.462057 -12.462057 -0.0092363744 -0.0048529298 -0.01479798 -0.0080582137 -12.462057 0 1067800 -12.462057 -12.462057 0.0066326794 0.011733497 0.0060480651 0.0021164758 -12.462057 0 1067900 -12.462057 -12.462057 2.2087164e-05 -4.0936488e-05 -0.0001499613 0.00025715928 -12.462057 0 1067947 -12.462057 -12.462057 -8.7523166e-07 1.8402441e-05 -1.3470934e-05 -7.5572017e-06 -12.462057 0 Loop time of 1.79642 on 1 procs for 820 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4620208875 -12.4620574395 -12.4620574395 Force two-norm initial, final = 0.0262549 1.67253e-07 Force max component initial, final = 0.0255584 6.042e-08 Final line search alpha, max atom move = 0.5 3.021e-08 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7065 | 1.7065 | 1.7065 | 0.0 | 94.99 Neigh | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.13 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 1.13 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.06618 | | | 3.68 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1067947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067947 -12.454332 -12.454332 12.58416 -1.8806908 0.40065421 39.232516 -12.454332 0 1068000 -12.455089 -12.455089 0.24693086 0.30016276 0.16534082 0.27528898 -12.455089 0 1068100 -12.455122 -12.455122 0.11224445 0.067730802 0.063803235 0.20519931 -12.455122 0 1068200 -12.455123 -12.455123 0.081926157 0.040102565 0.020549887 0.18512602 -12.455123 0 1068300 -12.455123 -12.455123 0.034856855 0.13800133 0.33140648 -0.36483724 -12.455123 0 1068400 -12.455124 -12.455124 -0.019211128 -0.043363836 -0.0018054686 -0.012464079 -12.455124 0 1068500 -12.455124 -12.455124 -0.0050282977 -0.013344979 0.0064683372 -0.0082082511 -12.455124 0 1068600 -12.455124 -12.455124 0.010576497 0.016751106 0.010615692 0.0043626928 -12.455124 0 1068700 -12.455124 -12.455124 0.0015017456 -0.00081165156 0.0036705302 0.0016463583 -12.455124 0 1068800 -12.455124 -12.455124 0.002131432 0.0014832861 0.0038675346 0.0010434753 -12.455124 0 1068878 -12.455124 -12.455124 -0.0011153701 -0.0010759207 -0.001148114 -0.0011220756 -12.455124 0 Loop time of 2.49006 on 1 procs for 931 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 = -12.454332448 -12.4551242863 -12.4551242863 Force two-norm initial, final = 0.131363 6.4751e-06 Force max component initial, final = 0.12881 3.77118e-06 Final line search alpha, max atom move = 1 3.77118e-06 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3605 | 2.3605 | 2.3605 | 0.0 | 94.80 Neigh | 0.012414 | 0.012414 | 0.012414 | 0.0 | 0.50 Comm | 0.02343 | 0.02343 | 0.02343 | 0.0 | 0.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.04 Other | | 0.09255 | | | 3.72 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1068878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068878 -12.448659 -12.448659 10.001916 -2.6876503 0.014066533 32.679332 -12.448659 0 1068900 -12.449162 -12.449162 -0.66031812 -1.0602418 -0.5017927 -0.41891989 -12.449162 0 1069000 -12.449233 -12.449233 -0.090308795 0.22379453 -0.16663621 -0.3280847 -12.449233 0 1069100 -12.449235 -12.449235 0.10826634 0.079137845 0.0087267057 0.23693446 -12.449235 0 1069200 -12.449235 -12.449235 0.080344837 0.040205933 0.20920574 -0.0083771612 -12.449235 0 1069300 -12.449236 -12.449236 -0.0041673358 0.0031107321 -0.012095725 -0.003517014 -12.449236 0 1069400 -12.449236 -12.449236 0.0032905175 0.0087783875 0.0027848359 -0.0016916708 -12.449236 0 1069500 -12.449236 -12.449236 -0.0047148991 -0.0031516143 0.00060754267 -0.011600626 -12.449236 0 1069600 -12.449236 -12.449236 0.0027937741 0.0035877633 0.0027172098 0.0020763493 -12.449236 0 1069627 -12.449236 -12.449236 -0.00023517893 -0.00015945604 -0.00014690342 -0.00039917734 -12.449236 0 Loop time of 1.80199 on 1 procs for 749 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 = -12.4486590703 -12.4492355333 -12.4492355333 Force two-norm initial, final = 0.109743 1.54191e-06 Force max component initial, final = 0.107347 1.31123e-06 Final line search alpha, max atom move = 1 1.31123e-06 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 95.09 Neigh | 0.0092599 | 0.0092599 | 0.0092599 | 0.0 | 0.51 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 1.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.05934 | | | 3.29 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1069627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069627 -12.444008 -12.444008 8.0976784 -2.6188477 -0.029820003 26.941703 -12.444008 0 1069700 -12.444392 -12.444392 -0.048986915 -1.5076356 0.8191363 0.54153855 -12.444392 0 1069800 -12.444399 -12.444399 0.11883728 -0.028879927 0.097445275 0.2879465 -12.444399 0 1069900 -12.444401 -12.444401 -0.19159283 -0.14145049 -0.071228366 -0.36209963 -12.444401 0 1070000 -12.444401 -12.444401 0.063999246 -0.056428542 0.26467071 -0.016244427 -12.444401 0 1070100 -12.444402 -12.444402 0.00064426654 0.0033745084 -0.00047653097 -0.00096517787 -12.444402 0 1070200 -12.444402 -12.444402 0.0026152147 0.0028235005 0.0052339536 -0.00021180994 -12.444402 0 1070300 -12.444402 -12.444402 0.0005803618 0.00087417168 0.00021525229 0.00065166142 -12.444402 0 1070343 -12.444402 -12.444402 2.8524371e-05 6.0398074e-05 -6.5743465e-06 3.1749385e-05 -12.444402 0 Loop time of 1.64722 on 1 procs for 716 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4440082289 -12.4444015423 -12.4444015423 Force two-norm initial, final = 0.0906134 3.5197e-07 Force max component initial, final = 0.0885376 1.98561e-07 Final line search alpha, max atom move = 0.5 9.92807e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5593 | 1.5593 | 1.5593 | 0.0 | 94.66 Neigh | 0.010902 | 0.010902 | 0.010902 | 0.0 | 0.66 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 1.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.05787 | | | 3.51 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1070343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070343 -12.440299 -12.440299 6.9727116 -1.7895071 0.31656102 22.391081 -12.440299 0 1070400 -12.440556 -12.440556 0.027697443 -0.028974081 -0.028233267 0.14029968 -12.440556 0 1070500 -12.440564 -12.440564 0.16631082 0.16681743 0.065890145 0.2662249 -12.440564 0 1070600 -12.440564 -12.440564 -0.12019693 -0.13718028 -0.079358792 -0.1440517 -12.440564 0 1070700 -12.440564 -12.440564 -0.36007558 -0.42254719 -0.30898327 -0.34869629 -12.440564 0 1070800 -12.440564 -12.440564 0.014947477 0.013006406 0.018339781 0.013496244 -12.440564 0 1070900 -12.440564 -12.440564 0.0005948887 0.00015761755 0.00096424909 0.00066279946 -12.440564 0 1071000 -12.440564 -12.440564 -0.00017540368 -0.00055421884 0.00019213375 -0.00016412595 -12.440564 0 1071100 -12.440564 -12.440564 1.3218923e-05 0.00011650873 -1.3310865e-05 -6.3541092e-05 -12.440564 0 1071194 -12.440564 -12.440564 -7.6419625e-05 -0.00010716863 -3.0056592e-05 -9.203365e-05 -12.440564 0 Loop time of 1.69983 on 1 procs for 851 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 = -12.4402989807 -12.4405642355 -12.4405642355 Force two-norm initial, final = 0.075136 4.9747e-07 Force max component initial, final = 0.0736084 3.52421e-07 Final line search alpha, max atom move = 1 3.52421e-07 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 94.64 Neigh | 0.0051098 | 0.0051098 | 0.0051098 | 0.0 | 0.30 Comm | 0.020277 | 0.020277 | 0.020277 | 0.0 | 1.19 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.05 Other | | 0.06486 | | | 3.82 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1071194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071194 -12.437516 -12.437516 5.2338266 -1.4454689 0.24200826 16.90494 -12.437516 0 1071200 -12.437615 -12.437615 -3.9802233 -4.5219732 -4.3668801 -3.0518167 -12.437615 0 1071300 -12.437664 -12.437664 0.29902692 0.35210609 0.15595215 0.38902253 -12.437664 0 1071400 -12.437666 -12.437666 0.038631779 0.091299663 -0.22845517 0.25305085 -12.437666 0 1071500 -12.437667 -12.437667 -0.087168788 0.073958157 0.0066331067 -0.34209763 -12.437667 0 1071600 -12.437669 -12.437669 -0.085962081 -0.10962494 -0.13940672 -0.0088545862 -12.437669 0 1071700 -12.43767 -12.43767 -0.016564863 0.082904504 -0.10888812 -0.023710976 -12.43767 0 1071800 -12.43767 -12.43767 0.00019801625 0.0053243293 0.00010276809 -0.0048330486 -12.43767 0 1071900 -12.43767 -12.43767 0.0032669856 0.0035677291 0.0029271254 0.0033061023 -12.43767 0 1072000 -12.43767 -12.43767 -0.0001331916 -0.00082444322 0.00059370775 -0.00016883932 -12.43767 0 1072100 -12.43767 -12.43767 0.00015254283 0.00047480771 9.6697045e-05 -0.00011387627 -12.43767 0 1072200 -12.43767 -12.43767 3.1459569e-05 2.4123494e-05 4.0267015e-05 2.9988197e-05 -12.43767 0 1072251 -12.43767 -12.43767 -6.3427637e-09 -1.8475471e-08 -1.6068339e-07 1.6013057e-07 -12.43767 0 Loop time of 2.4067 on 1 procs for 1057 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4375161812 -12.4376695771 -12.4376695771 Force two-norm initial, final = 0.056755 3.61789e-08 Force max component initial, final = 0.0555899 7.69582e-09 Final line search alpha, max atom move = 0.5 3.84791e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2895 | 2.2895 | 2.2895 | 0.0 | 95.13 Neigh | 0.0056598 | 0.0056598 | 0.0056598 | 0.0 | 0.24 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 1.07 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.05 Other | | 0.08432 | | | 3.50 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1072251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072251 -12.435603 -12.435603 3.5793179 -1.0313562 0.16143483 11.607875 -12.435603 0 1072300 -12.435674 -12.435674 0.30793777 0.84579782 0.007363297 0.070652187 -12.435674 0 1072400 -12.435676 -12.435676 -0.044820411 0.028698701 -0.086383344 -0.07677659 -12.435676 0 1072500 -12.435676 -12.435676 0.016245351 -0.099762718 0.099273548 0.049225223 -12.435676 0 1072600 -12.435676 -12.435676 0.010796205 0.029854909 0.026773931 -0.024240226 -12.435676 0 1072700 -12.435676 -12.435676 -0.011469185 -0.017017427 -0.017498241 0.0001081135 -12.435676 0 1072800 -12.435676 -12.435676 -0.0015174868 -0.0021444651 -0.0022821874 -0.00012580781 -12.435676 0 1072900 -12.435676 -12.435676 -0.00147823 -0.002308938 -0.0020185937 -0.0001071584 -12.435676 0 1072908 -12.435676 -12.435676 -0.0009655848 -0.0010681029 -0.0011703795 -0.00065827191 -12.435676 0 Loop time of 1.4263 on 1 procs for 657 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 = -12.4356027641 -12.4356762371 -12.4356762371 Force two-norm initial, final = 0.0389838 6.03667e-06 Force max component initial, final = 0.03818 3.85011e-06 Final line search alpha, max atom move = 1 3.85011e-06 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 94.57 Neigh | 0.0051758 | 0.0051758 | 0.0051758 | 0.0 | 0.36 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 1.17 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.05475 | | | 3.84 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1072908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072908 -12.43453 -12.43453 1.9980133 -0.58158758 0.078119308 6.4975081 -12.43453 0 1073000 -12.434553 -12.434553 -0.10671646 0.16228278 -0.33205586 -0.1503763 -12.434553 0 1073100 -12.434553 -12.434553 -0.076477541 -0.080192725 -0.098715491 -0.050524408 -12.434553 0 1073200 -12.434553 -12.434553 -0.015011899 -0.025244816 -0.020171224 0.00038034163 -12.434553 0 1073300 -12.434553 -12.434553 -0.00041361506 0.0094823778 0.0019090421 -0.012632265 -12.434553 0 1073400 -12.434553 -12.434553 0.009717203 0.013219241 0.0065926212 0.0093397472 -12.434553 0 1073500 -12.434553 -12.434553 0.0008238001 0.0026578661 -0.0066781422 0.0064916765 -12.434553 0 1073600 -12.434553 -12.434553 -0.0027088424 -0.0017631426 -0.0041302704 -0.0022331142 -12.434553 0 1073700 -12.434553 -12.434553 -7.7271345e-05 -0.0026180626 -0.00038070652 0.0027669551 -12.434553 0 1073749 -12.434553 -12.434553 0.00010913667 0.00013762424 0.00021270803 -2.2922252e-05 -12.434553 0 Loop time of 2.76974 on 1 procs for 841 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 = -12.4345296409 -12.4345530491 -12.4345530491 Force two-norm initial, final = 0.0218228 8.38865e-07 Force max component initial, final = 0.0213747 6.998e-07 Final line search alpha, max atom move = 1 6.998e-07 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6303 | 2.6303 | 2.6303 | 0.0 | 94.97 Neigh | 0.0024767 | 0.0024767 | 0.0024767 | 0.0 | 0.09 Comm | 0.044678 | 0.044678 | 0.044678 | 0.0 | 1.61 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.03 Other | | 0.0913 | | | 3.30 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1073749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073749 -12.43428 -12.43428 0.47886517 -0.1184407 -0.001952707 1.5569889 -12.43428 0 1073800 -12.434282 -12.434282 -0.013134444 -0.017592947 -0.012772297 -0.0090380867 -12.434282 0 1073900 -12.434282 -12.434282 -0.0046982271 -0.0054398542 -0.0081045826 -0.00055024438 -12.434282 0 1074000 -12.434282 -12.434282 -0.00013734041 -0.00043867947 -0.00019175175 0.00021841 -12.434282 0 1074100 -12.434282 -12.434282 -7.5969192e-06 -1.1683701e-05 -8.0678135e-06 -3.0392436e-06 -12.434282 0 1074104 -12.434282 -12.434282 -7.2123301e-09 -4.1949773e-07 5.2465266e-07 -1.2679192e-07 -12.434282 0 Loop time of 0.840799 on 1 procs for 355 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4342801636 -12.4342815334 -12.4342815334 Force two-norm initial, final = 0.0052237 3.83075e-08 Force max component initial, final = 0.00512246 7.52904e-09 Final line search alpha, max atom move = 0.5 3.76452e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8071 | 0.8071 | 0.8071 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078285 | 0.0078285 | 0.0078285 | 0.0 | 0.93 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.04 Other | | 0.02542 | | | 3.02 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1074104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074104 -12.434851 -12.434851 -0.99690279 0.33331482 -0.081828335 -3.2421949 -12.434851 0 1074200 -12.434857 -12.434857 0.023073599 0.11004058 0.033772934 -0.074592719 -12.434857 0 1074300 -12.434857 -12.434857 0.0099537622 0.01467731 0.002509496 0.01267448 -12.434857 0 1074400 -12.434857 -12.434857 -0.0021251561 -0.024009995 0.018236529 -0.00060200218 -12.434857 0 1074500 -12.434857 -12.434857 0.0057157989 0.0073269102 0.0071814976 0.002638989 -12.434857 0 1074600 -12.434857 -12.434857 0.0033250681 0.0021609045 0.0012485446 0.0065657553 -12.434857 0 1074700 -12.434857 -12.434857 0.00010619141 -0.00089151561 -0.0011140232 0.002324113 -12.434857 0 1074800 -12.434857 -12.434857 -0.0014792899 -0.0022819827 -0.0022619825 0.00010609552 -12.434857 0 1074900 -12.434857 -12.434857 3.2244669e-05 -0.00015631585 -0.00021003999 0.00046308984 -12.434857 0 1074923 -12.434857 -12.434857 8.6664329e-05 9.1054698e-05 8.9260159e-05 7.967813e-05 -12.434857 0 Loop time of 1.67222 on 1 procs for 819 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 = -12.4348509401 -12.4348569775 -12.4348569775 Force two-norm initial, final = 0.0109053 5.27162e-07 Force max component initial, final = 0.010667 2.99559e-07 Final line search alpha, max atom move = 1 2.99559e-07 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 95.11 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.04 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 1.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.06128 | | | 3.66 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1074923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074923 -12.436252 -12.436252 -2.4430639 0.75637016 -0.15880828 -7.9267535 -12.436252 0 1075000 -12.436287 -12.436287 -0.20849082 -0.48257351 0.44984972 -0.59274869 -12.436287 0 1075100 -12.436288 -12.436288 0.023469437 0.074435665 0.062448965 -0.06647632 -12.436288 0 1075200 -12.436289 -12.436289 0.037036369 0.043733057 -0.010162791 0.07753884 -12.436289 0 1075300 -12.436289 -12.436289 -0.0072369359 -0.0057545171 -0.0046958963 -0.011260394 -12.436289 0 1075400 -12.436289 -12.436289 0.0079292619 0.0068898012 0.0053519423 0.011546042 -12.436289 0 1075500 -12.436289 -12.436289 -0.00079521746 -0.00080162396 -0.00087067858 -0.00071334983 -12.436289 0 1075600 -12.436289 -12.436289 1.1973394e-05 1.5009964e-05 1.744903e-05 3.4611891e-06 -12.436289 0 1075634 -12.436289 -12.436289 8.1254594e-09 2.3032811e-07 1.4610088e-07 -3.5205261e-07 -12.436289 0 Loop time of 2.75197 on 1 procs for 711 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4362518601 -12.4362886572 -12.4362886572 Force two-norm initial, final = 0.0266404 5.20112e-09 Force max component initial, final = 0.0260782 1.30657e-09 Final line search alpha, max atom move = 0.5 6.53283e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6157 | 2.6157 | 2.6157 | 0.0 | 95.05 Neigh | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.05 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 0.62 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.03 Other | | 0.117 | | | 4.25 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1075634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075634 -12.438506 -12.438506 -3.8735432 1.131763 -0.23216604 -12.520226 -12.438506 0 1075700 -12.438591 -12.438591 0.34641175 0.25662359 0.93511848 -0.15250682 -12.438591 0 1075800 -12.438595 -12.438595 0.34368977 0.55630101 0.26968047 0.20508784 -12.438595 0 1075900 -12.438598 -12.438598 -0.24527928 -0.23458713 -0.3303889 -0.17086182 -12.438598 0 1076000 -12.438599 -12.438599 0.067441479 0.00632215 0.24613531 -0.050133025 -12.438599 0 1076100 -12.438599 -12.438599 -0.016568294 -0.024186178 -0.012683335 -0.012835369 -12.438599 0 1076200 -12.438599 -12.438599 0.001008476 -0.0030605321 0.0064150715 -0.00032911129 -12.438599 0 1076300 -12.438599 -12.438599 0.00090138074 0.0012662915 0.00076310728 0.00067474345 -12.438599 0 1076374 -12.438599 -12.438599 5.2461538e-05 1.7009107e-05 4.6441392e-05 9.3934117e-05 -12.438599 0 Loop time of 2.52794 on 1 procs for 740 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4385056821 -12.4385993274 -12.4385993274 Force two-norm initial, final = 0.0420574 5.1353e-07 Force max component initial, final = 0.0411854 3.08996e-07 Final line search alpha, max atom move = 0.5 1.54498e-07 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4258 | 2.4258 | 2.4258 | 0.0 | 95.96 Neigh | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 0.16 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.07796 | | | 3.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1076374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076374 -12.441647 -12.441647 -5.2985519 1.4396874 -0.29920986 -17.036133 -12.441647 0 1076400 -12.441805 -12.441805 -0.86601803 -0.37911644 -0.77710447 -1.4418332 -12.441805 0 1076500 -12.441823 -12.441823 -0.031123092 -0.13189337 -0.037765003 0.076289094 -12.441823 0 1076600 -12.441823 -12.441823 -0.10069177 0.080192627 -0.29255503 -0.089712897 -12.441823 0 1076700 -12.441824 -12.441824 0.02325063 0.027733093 0.062395767 -0.020376971 -12.441824 0 1076800 -12.441824 -12.441824 0.00073395113 -0.00024616865 -0.00041955846 0.0028675805 -12.441824 0 1076900 -12.441824 -12.441824 -0.0041070169 -0.0048631559 -0.0035006775 -0.0039572172 -12.441824 0 1077000 -12.441824 -12.441824 -2.406991e-05 0.00031271003 6.9998611e-05 -0.00045491837 -12.441824 0 1077080 -12.441824 -12.441824 1.6514016e-09 2.3121453e-08 -1.4135214e-08 -4.0320346e-09 -12.441824 0 Loop time of 1.84076 on 1 procs for 706 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4416467175 -12.4418237042 -12.4418237042 Force two-norm initial, final = 0.0571959 3.21072e-09 Force max component initial, final = 0.0560301 6.19111e-10 Final line search alpha, max atom move = 0.5 3.09555e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7419 | 1.7419 | 1.7419 | 0.0 | 94.63 Neigh | 0.0075083 | 0.0075083 | 0.0075083 | 0.0 | 0.41 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 1.00 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.07216 | | | 3.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 17 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 : 1077080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077080 -12.445718 -12.445718 -6.7235892 1.6563967 -0.35557472 -21.47159 -12.445718 0 1077100 -12.445973 -12.445973 1.7030682 0.298135 6.2048085 -1.3937388 -12.445973 0 1077200 -12.446003 -12.446003 0.14664105 0.2258843 0.30017039 -0.086131528 -12.446003 0 1077300 -12.446005 -12.446005 -0.010557463 0.04144442 -0.099701071 0.026584261 -12.446005 0 1077400 -12.446005 -12.446005 -0.018056904 0.041454988 -0.080188354 -0.015437345 -12.446005 0 1077500 -12.446005 -12.446005 -0.0047920568 -0.01031949 -0.0054562835 0.0013996034 -12.446005 0 1077600 -12.446005 -12.446005 0.010961003 0.011423017 0.017061861 0.0043981292 -12.446005 0 1077657 -12.446005 -12.446005 0.00056999114 -1.0892949e-05 0.00069344891 0.0010274174 -12.446005 0 Loop time of 1.56934 on 1 procs for 577 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 = -12.4457179393 -12.446005151 -12.446005151 Force two-norm initial, final = 0.0720416 4.14625e-06 Force max component initial, final = 0.0705998 3.3782e-06 Final line search alpha, max atom move = 1 3.3782e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 95.08 Neigh | 0.012489 | 0.012489 | 0.012489 | 0.0 | 0.80 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 1.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.04 Other | | 0.04804 | | | 3.06 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1077657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077657 -12.450809 -12.450809 -7.4934909 2.6179848 -0.2745599 -24.823897 -12.450809 0 1077700 -12.451183 -12.451183 -0.56616155 -2.2947026 -0.2363979 0.83261586 -12.451183 0 1077800 -12.451201 -12.451201 0.47755128 -0.24517826 0.84098645 0.83684564 -12.451201 0 1077900 -12.451209 -12.451209 0.23348031 0.521002 -0.0073189415 0.18675788 -12.451209 0 1078000 -12.451212 -12.451212 0.023131946 -0.24281064 0.24633362 0.065872855 -12.451212 0 1078100 -12.451216 -12.451216 0.014361988 0.090127813 -0.0059829909 -0.041058857 -12.451216 0 1078200 -12.451216 -12.451216 0.0073856791 0.00792809 0.023176134 -0.0089471868 -12.451216 0 1078300 -12.451216 -12.451216 -0.0092641659 -0.017844019 -0.0033511397 -0.0065973392 -12.451216 0 1078400 -12.451216 -12.451216 0.00045331921 0.00011603818 0.0007162137 0.00052770575 -12.451216 0 1078500 -12.451216 -12.451216 -0.00083002453 -0.0019648083 -0.00079627497 0.00027100971 -12.451216 0 1078521 -12.451216 -12.451216 0.00043702958 -0.00011938017 0.0011477537 0.0002827152 -12.451216 0 Loop time of 1.78608 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4508088186 -12.451216122 -12.451216122 Force two-norm initial, final = 0.0835683 3.99953e-06 Force max component initial, final = 0.081596 3.77144e-06 Final line search alpha, max atom move = 1 3.77144e-06 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 94.29 Neigh | 0.01003 | 0.01003 | 0.01003 | 0.0 | 0.56 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 1.22 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.05 Other | | 0.06914 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1078521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078521 -12.456895 -12.456895 -9.5519876 1.6563006 -0.40281123 -29.909452 -12.456895 0 1078600 -12.457468 -12.457468 1.0701897 -0.48149635 2.2244491 1.4676163 -12.457468 0 1078700 -12.457478 -12.457478 0.0060319887 0.01230633 0.002738314 0.0030513222 -12.457478 0 1078800 -12.457479 -12.457479 -0.0037776083 -0.00053014908 -0.0036874444 -0.0071152315 -12.457479 0 1078900 -12.457479 -12.457479 0.0078603388 0.016823402 0.0039064841 0.0028511301 -12.457479 0 1079000 -12.457479 -12.457479 -0.0033682201 -0.0053166751 -0.0022675596 -0.0025204257 -12.457479 0 1079100 -12.457479 -12.457479 0.0040081252 0.0064569177 0.0015402133 0.0040272445 -12.457479 0 1079200 -12.457479 -12.457479 -0.0019634372 -0.0037700547 7.0474539e-05 -0.0021907314 -12.457479 0 1079300 -12.457479 -12.457479 0.00019978426 0.00054592902 -0.00020384988 0.00025727364 -12.457479 0 1079400 -12.457479 -12.457479 2.7474631e-05 5.2843516e-05 -1.7241989e-06 3.1304575e-05 -12.457479 0 1079500 -12.457479 -12.457479 2.0201851e-05 3.7795568e-05 -3.6892564e-06 2.6499241e-05 -12.457479 0 1079600 -12.457479 -12.457479 -1.3778214e-06 -1.4392379e-06 -1.2863391e-06 -1.4078873e-06 -12.457479 0 1079700 -12.457479 -12.457479 4.8625383e-07 8.1253642e-07 6.3886364e-07 7.3614075e-09 -12.457479 0 1079800 -12.457479 -12.457479 -1.0748914e-07 -3.3793195e-07 -2.4340695e-07 2.5887147e-07 -12.457479 0 1079900 -12.457479 -12.457479 -3.3066992e-08 2.8271123e-07 1.8164368e-07 -5.6355588e-07 -12.457479 0 1079927 -12.457479 -12.457479 -7.6024136e-09 -2.0773747e-08 -2.3831647e-08 2.1798153e-08 -12.457479 0 Loop time of 3.18537 on 1 procs for 1406 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4568953197 -12.4574785298 -12.4574785298 Force two-norm initial, final = 0.100195 3.20555e-10 Force max component initial, final = 0.098276 7.8274e-11 Final line search alpha, max atom move = 0.5 3.9137e-11 Iterations, force evaluations = 1406 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9755 | 2.9755 | 2.9755 | 0.0 | 93.41 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 0.50 Comm | 0.035381 | 0.035381 | 0.035381 | 0.0 | 1.11 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.04 Other | | 0.1569 | | | 4.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1079927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079927 -12.464039 -12.464039 -9.8755814 3.032453 -0.098487351 -32.56071 -12.464039 0 1080000 -12.464739 -12.464739 -0.84622412 -1.6565214 1.4826499 -2.3648008 -12.464739 0 1080100 -12.46478 -12.46478 1.259259 0.59425451 0.71544488 2.4680777 -12.46478 0 1080200 -12.464784 -12.464784 0.00090502884 0.16036746 -0.03215729 -0.12549508 -12.464784 0 1080300 -12.464784 -12.464784 -0.0090403188 0.036319879 0.0030370704 -0.066477906 -12.464784 0 1080400 -12.464784 -12.464784 -0.02166285 -0.011946092 -0.010659124 -0.042383335 -12.464784 0 1080500 -12.464784 -12.464784 -0.037643723 -0.019083497 -0.015000035 -0.078847636 -12.464784 0 1080600 -12.464784 -12.464784 -0.024318475 -0.0082463012 -0.0059928413 -0.058716282 -12.464784 0 1080700 -12.464784 -12.464784 0.0042225163 0.0044179062 0.0057693519 0.0024802908 -12.464784 0 1080800 -12.464784 -12.464784 0.0086418044 0.012976368 0.013945402 -0.0009963565 -12.464784 0 1080900 -12.464784 -12.464784 0.00036019964 0.00038261463 0.00034560174 0.00035238256 -12.464784 0 1080983 -12.464784 -12.464784 2.6489104e-06 2.1581821e-05 -7.8672065e-06 -5.767883e-06 -12.464784 0 Loop time of 2.33111 on 1 procs for 1056 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4640392018 -12.4647841825 -12.4647841825 Force two-norm initial, final = 0.109445 1.10458e-07 Force max component initial, final = 0.106939 7.08392e-08 Final line search alpha, max atom move = 0.5 3.54196e-08 Iterations, force evaluations = 1056 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 94.18 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 0.91 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 1.18 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.08564 | | | 3.67 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 49 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 : 1080983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080983 -12.472301 -12.472301 -11.502575 1.5786787 0.0083206113 -36.094724 -12.472301 0 1081000 -12.473075 -12.473075 -0.65721074 -0.67459794 -1.6297552 0.33272094 -12.473075 0 1081100 -12.473205 -12.473205 0.68281056 0.13254865 0.99384737 0.92203568 -12.473205 0 1081200 -12.473209 -12.473209 -0.11624157 0.045340354 -0.17179048 -0.2222746 -12.473209 0 1081300 -12.473209 -12.473209 -0.048104283 -0.097864924 -0.037945864 -0.00850206 -12.473209 0 1081400 -12.473209 -12.473209 -0.011096534 -0.013698679 -0.011223284 -0.0083676382 -12.473209 0 1081500 -12.47321 -12.47321 0.00020453566 -0.0010484787 -0.00073025159 0.0023923373 -12.47321 0 1081600 -12.47321 -12.47321 -0.0082888153 -0.0025564549 -0.0111189 -0.011191091 -12.47321 0 1081700 -12.47321 -12.47321 -1.113713e-05 1.0575258e-05 4.9200465e-05 -9.3187111e-05 -12.47321 0 1081800 -12.47321 -12.47321 2.2703215e-05 1.583393e-05 -2.1657943e-05 7.3933658e-05 -12.47321 0 1081900 -12.47321 -12.47321 -1.5041362e-05 -7.9785088e-06 -1.6211751e-05 -2.0933828e-05 -12.47321 0 1081953 -12.47321 -12.47321 3.7005118e-06 5.0762932e-06 2.9276404e-06 3.0976017e-06 -12.47321 0 Loop time of 2.20495 on 1 procs for 970 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 = -12.4723009171 -12.4732095109 -12.4732095109 Force two-norm initial, final = 0.120907 2.21499e-08 Force max component initial, final = 0.118483 1.66526e-08 Final line search alpha, max atom move = 1 1.66526e-08 Iterations, force evaluations = 970 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0727 | 2.0727 | 2.0727 | 0.0 | 94.00 Neigh | 0.024012 | 0.024012 | 0.024012 | 0.0 | 1.09 Comm | 0.02553 | 0.02553 | 0.02553 | 0.0 | 1.16 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.04 Other | | 0.08163 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1081953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081953 -12.48142 -12.48142 -13.740662 -1.1146231 -0.03833575 -40.069026 -12.48142 0 1082000 -12.482459 -12.482459 -1.5949293 -3.1290055 -1.9037036 0.24792115 -12.482459 0 1082100 -12.482509 -12.482509 -0.13074069 -0.05915004 -0.18196333 -0.15110869 -12.482509 0 1082200 -12.48251 -12.48251 -0.082732009 -0.17872068 0.018972102 -0.088447455 -12.48251 0 1082300 -12.48251 -12.48251 0.0058454311 -0.054906065 0.015535613 0.056906746 -12.48251 0 1082400 -12.48251 -12.48251 -0.0013625108 0.0049665382 0.015014667 -0.024068738 -12.48251 0 1082500 -12.48251 -12.48251 0.0030531513 0.0062024522 0.003286023 -0.00032902144 -12.48251 0 1082600 -12.48251 -12.48251 0.00036255671 0.00029058133 0.00027123492 0.00052585387 -12.48251 0 1082659 -12.48251 -12.48251 -1.1795113e-07 7.292317e-08 -5.3238603e-07 1.0560947e-07 -12.48251 0 Loop time of 1.54301 on 1 procs for 706 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4814198034 -12.4825098177 -12.4825098177 Force two-norm initial, final = 0.133956 1.11787e-07 Force max component initial, final = 0.131459 2.68192e-08 Final line search alpha, max atom move = 0.5 1.34096e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4488 | 1.4488 | 1.4488 | 0.0 | 93.89 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 1.16 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 1.20 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.05707 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1082659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082659 -12.49109 -12.49109 -14.103197 -2.5822556 -0.014679996 -39.712656 -12.49109 0 1082700 -12.492142 -12.492142 2.2429499 5.0912376 1.4951516 0.14246052 -12.492142 0 1082800 -12.492203 -12.492203 0.030460317 0.028725937 0.03123251 0.031422505 -12.492203 0 1082900 -12.492203 -12.492203 0.011801135 0.019204561 -0.0021104639 0.018309308 -12.492203 0 1083000 -12.492203 -12.492203 0.0032336054 0.020675047 0.0088299352 -0.019804165 -12.492203 0 1083100 -12.492203 -12.492203 0.049600101 0.050209561 0.055920506 0.042670237 -12.492203 0 1083200 -12.492203 -12.492203 -9.4883916e-05 -0.00092212593 -0.00021369429 0.00085116847 -12.492203 0 1083247 -12.492203 -12.492203 -0.00061566404 -0.00022665617 -0.00059653734 -0.0010237986 -12.492203 0 Loop time of 1.39786 on 1 procs for 588 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 = -12.4910903137 -12.492203257 -12.492203257 Force two-norm initial, final = 0.133075 3.99842e-06 Force max component initial, final = 0.130212 3.35705e-06 Final line search alpha, max atom move = 1 3.35705e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 94.54 Neigh | 0.013459 | 0.013459 | 0.013459 | 0.0 | 0.96 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 1.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.04696 | | | 3.36 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1083247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083247 -12.500497 -12.500497 -12.45746 -2.2844775 1.6682842 -36.756188 -12.500497 0 1083300 -12.501411 -12.501411 -0.1982805 -0.022610694 -0.23284656 -0.33938424 -12.501411 0 1083400 -12.501461 -12.501461 -0.032292565 -0.0083251756 -0.035444046 -0.053108473 -12.501461 0 1083500 -12.501461 -12.501461 -0.050501472 0.039476982 -0.046802997 -0.1441784 -12.501461 0 1083600 -12.501461 -12.501461 0.0045185174 0.007703722 -9.2074232e-05 0.0059439046 -12.501461 0 1083700 -12.501461 -12.501461 0.00024633671 0.002041677 0.00050835068 -0.0018110175 -12.501461 0 1083800 -12.501461 -12.501461 -0.003315134 -0.00024130078 -0.005478462 -0.0042256391 -12.501461 0 1083900 -12.501461 -12.501461 -3.4724044e-05 -2.8942081e-05 -0.00016867571 9.3445662e-05 -12.501461 0 1083953 -12.501461 -12.501461 -5.3576931e-07 -3.5743181e-07 -6.4957021e-07 -6.0030591e-07 -12.501461 0 Loop time of 1.71584 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.500497133 -12.5014608885 -12.5014608885 Force two-norm initial, final = 0.123276 1.43083e-07 Force max component initial, final = 0.120447 3.0936e-08 Final line search alpha, max atom move = 0.5 1.5468e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5922 | 1.5922 | 1.5922 | 0.0 | 92.79 Neigh | 0.019938 | 0.019938 | 0.019938 | 0.0 | 1.16 Comm | 0.034258 | 0.034258 | 0.034258 | 0.0 | 2.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.04 Other | | 0.06862 | | | 4.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1083953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083953 -12.508498 -12.508498 -10.748919 -4.8294258 2.9161327 -30.333465 -12.508498 0 1084000 -12.509118 -12.509118 -0.41116347 -1.0056789 -1.8648731 1.6370616 -12.509118 0 1084100 -12.509153 -12.509153 -0.026124045 -0.072066957 -0.042143871 0.035838693 -12.509153 0 1084200 -12.509153 -12.509153 -0.011631949 0.0065902271 -0.04310166 0.0016155849 -12.509153 0 1084300 -12.509153 -12.509153 -0.042699721 -0.055379577 -0.051752223 -0.020967362 -12.509153 0 1084400 -12.509153 -12.509153 -0.0096441554 0.0052462119 -0.022815562 -0.011363116 -12.509153 0 1084500 -12.509153 -12.509153 -0.0022475373 -0.0043962056 -0.00040039613 -0.0019460102 -12.509153 0 1084600 -12.509153 -12.509153 -0.00084023695 -0.00021192659 -0.0014287258 -0.00088005848 -12.509153 0 1084657 -12.509153 -12.509153 -7.763665e-06 3.1347058e-05 -4.2730235e-05 -1.1907818e-05 -12.509153 0 Loop time of 1.50407 on 1 procs for 704 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5084979101 -12.5091529003 -12.5091529003 Force two-norm initial, final = 0.10313 2.32966e-07 Force max component initial, final = 0.0993503 1.39889e-07 Final line search alpha, max atom move = 0.5 6.99443e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 93.98 Neigh | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.99 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 1.20 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.05 Other | | 0.05668 | | | 3.77 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 34 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 : 1084657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084657 -12.513823 -12.513823 -7.1132778 -6.4672501 4.699103 -19.571686 -12.513823 0 1084700 -12.514099 -12.514099 0.3135279 0.3645249 0.37863001 0.1974288 -12.514099 0 1084800 -12.51412 -12.51412 -0.001752951 -0.0023116217 -0.0073429212 0.0043956899 -12.51412 0 1084900 -12.51412 -12.51412 -0.0029208314 -0.0074891258 0.00080104129 -0.0020744095 -12.51412 0 1085000 -12.51412 -12.51412 -1.7812258e-05 4.2210817e-05 -0.00015705233 6.1404741e-05 -12.51412 0 1085100 -12.51412 -12.51412 -3.3225427e-06 -3.2449705e-06 0.00034711511 -0.00035383777 -12.51412 0 1085113 -12.51412 -12.51412 -0.00013770334 -0.00027365757 -4.6856152e-05 -9.25963e-05 -12.51412 0 Loop time of 1.06984 on 1 procs for 456 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 = -12.5138227818 -12.5141200713 -12.5141200713 Force two-norm initial, final = 0.0705104 9.63887e-07 Force max component initial, final = 0.0640766 8.95728e-07 Final line search alpha, max atom move = 1 8.95728e-07 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96218 | 0.96218 | 0.96218 | 0.0 | 89.94 Neigh | 0.009562 | 0.009562 | 0.009562 | 0.0 | 0.89 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 3.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.04 Other | | 0.06075 | | | 5.68 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1085113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085113 -12.515622 -12.515622 -2.3377974 -7.6334807 6.595342 -5.9752536 -12.515622 0 1085200 -12.515649 -12.515649 -0.22782526 -0.18580289 -0.32098124 -0.17669164 -12.515649 0 1085300 -12.515649 -12.515649 -0.17406365 -0.21609293 -0.095803008 -0.21029503 -12.515649 0 1085400 -12.515649 -12.515649 -0.026374723 -0.029124102 -0.051268171 0.001268106 -12.515649 0 1085500 -12.515649 -12.515649 -0.010510222 -0.007540074 -0.0075382083 -0.016452383 -12.515649 0 1085600 -12.515649 -12.515649 -0.0034434167 -0.0086988764 -0.0038699259 0.0022385521 -12.515649 0 1085700 -12.515649 -12.515649 -0.0015628137 -0.0029148372 -0.0061305928 0.004356989 -12.515649 0 1085800 -12.515649 -12.515649 0.00010392449 -0.0003401579 -0.0004636946 0.001115626 -12.515649 0 1085813 -12.515649 -12.515649 -0.00048179355 -3.289771e-05 -0.00048525918 -0.00092722377 -12.515649 0 Loop time of 1.93586 on 1 procs for 700 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 = -12.5156219927 -12.5156494728 -12.5156494728 Force two-norm initial, final = 0.0385973 3.57708e-06 Force max component initial, final = 0.0249845 3.03485e-06 Final line search alpha, max atom move = 1 3.03485e-06 Iterations, force evaluations = 700 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8477 | 1.8477 | 1.8477 | 0.0 | 95.45 Neigh | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.07 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 0.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.06953 | | | 3.59 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1085813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085813 -12.513927 -12.513927 2.4947189 -7.9986307 8.0095397 7.4732478 -12.513927 0 1085900 -12.513967 -12.513967 0.040665892 -0.0079925345 0.051852855 0.078137355 -12.513967 0 1086000 -12.513968 -12.513968 0.045780253 -0.073019789 0.13258608 0.077774468 -12.513968 0 1086100 -12.513968 -12.513968 0.048449888 0.06845922 0.091432055 -0.014541611 -12.513968 0 1086200 -12.513968 -12.513968 -0.007162001 -0.0105685 -0.0096556536 -0.0012618493 -12.513968 0 1086300 -12.513968 -12.513968 -0.00016141606 0.00058232732 0.00060774195 -0.0016743174 -12.513968 0 1086377 -12.513968 -12.513968 0.00019305826 0.00011655192 6.8839945e-06 0.00045573886 -12.513968 0 Loop time of 1.12402 on 1 procs for 564 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 = -12.5139268279 -12.5139679299 -12.5139679299 Force two-norm initial, final = 0.0446954 1.54165e-06 Force max component initial, final = 0.0262133 1.49147e-06 Final line search alpha, max atom move = 1 1.49147e-06 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 94.95 Neigh | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.19 Comm | 0.012647 | 0.012647 | 0.012647 | 0.0 | 1.13 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.05 Other | | 0.04129 | | | 3.67 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1086377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086377 -12.509843 -12.509843 6.4759704 -6.776146 8.5861513 17.617906 -12.509843 0 1086400 -12.510015 -12.510015 -0.36352417 -1.0790458 0.71254644 -0.7240732 -12.510015 0 1086500 -12.510038 -12.510038 0.017506381 0.025261367 0.010317385 0.016940391 -12.510038 0 1086600 -12.510038 -12.510038 0.067857238 0.075004886 0.038239499 0.09032733 -12.510038 0 1086700 -12.510038 -12.510038 -0.00079971916 -0.00031649113 -0.00020174673 -0.0018809196 -12.510038 0 1086800 -12.510038 -12.510038 0.0027848354 0.00089158713 0.00072391419 0.006739005 -12.510038 0 1086900 -12.510038 -12.510038 -4.2094281e-05 -6.3344914e-05 -6.844522e-05 5.5072912e-06 -12.510038 0 1087000 -12.510038 -12.510038 -5.5624984e-06 6.2488036e-08 9.1781786e-07 -1.7667801e-05 -12.510038 0 1087086 -12.510038 -12.510038 -2.9688601e-10 1.362944e-09 2.7830886e-10 -2.5319109e-09 -12.510038 0 Loop time of 1.32111 on 1 procs for 709 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5098429173 -12.5100377525 -12.5100377525 Force two-norm initial, final = 0.0689632 8.58398e-11 Force max component initial, final = 0.0576638 1.65349e-11 Final line search alpha, max atom move = 0.5 8.26744e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 94.39 Neigh | 0.0047567 | 0.0047567 | 0.0047567 | 0.0 | 0.36 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 1.23 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.05234 | | | 3.96 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1087086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087086 -12.504696 -12.504696 8.0585828 -6.9359423 8.3050845 22.806606 -12.504696 0 1087100 -12.504957 -12.504957 -0.68503815 -0.65474248 -1.0778079 -0.3225641 -12.504957 0 1087200 -12.505032 -12.505032 0.14409092 0.086198907 0.364477 -0.018403145 -12.505032 0 1087300 -12.505033 -12.505033 -0.01786086 -0.062219403 -0.039587584 0.048224407 -12.505033 0 1087400 -12.505033 -12.505033 -0.0015865901 -0.0022627977 0.00086176036 -0.0033587329 -12.505033 0 1087441 -12.505033 -12.505033 -5.3791108e-08 -4.4991361e-06 3.0526565e-06 1.2851062e-06 -12.505033 0 Loop time of 0.730782 on 1 procs for 355 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5046956618 -12.5050331966 -12.5050331966 Force two-norm initial, final = 0.0841172 4.34272e-07 Force max component initial, final = 0.074662 9.80409e-08 Final line search alpha, max atom move = 0.5 4.90204e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68525 | 0.68525 | 0.68525 | 0.0 | 93.77 Neigh | 0.0096231 | 0.0096231 | 0.0096231 | 0.0 | 1.32 Comm | 0.009078 | 0.009078 | 0.009078 | 0.0 | 1.24 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.04 Other | | 0.02644 | | | 3.62 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1087441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087441 -12.499486 -12.499486 8.4459969 -5.8872505 7.392298 23.832943 -12.499486 0 1087500 -12.499814 -12.499814 -0.95918212 -0.58895617 -0.73779185 -1.5507983 -12.499814 0 1087600 -12.499821 -12.499821 0.038663293 0.011116721 0.069345304 0.035527855 -12.499821 0 1087700 -12.499821 -12.499821 -0.00037533096 0.0063649548 -0.0090547433 0.0015637957 -12.499821 0 1087800 -12.499821 -12.499821 -7.7584004e-07 -3.2005075e-05 3.9900865e-05 -1.022331e-05 -12.499821 0 1087811 -12.499821 -12.499821 -4.5680039e-07 -1.9724127e-05 2.3186062e-05 -4.8323365e-06 -12.499821 0 Loop time of 0.675741 on 1 procs for 370 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4994855627 -12.4998210951 -12.4998210951 Force two-norm initial, final = 0.0855176 2.76444e-07 Force max component initial, final = 0.0780449 7.59416e-08 Final line search alpha, max atom move = 0.5 3.79708e-08 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63105 | 0.63105 | 0.63105 | 0.0 | 93.39 Neigh | 0.0097079 | 0.0097079 | 0.0097079 | 0.0 | 1.44 Comm | 0.0088069 | 0.0088069 | 0.0088069 | 0.0 | 1.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Other | | 0.02577 | | | 3.81 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1087811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087811 -12.494713 -12.494713 7.8334657 -4.8075629 6.2164125 22.091548 -12.494713 0 1087900 -12.494994 -12.494994 -0.20292084 0.17965154 -0.38470314 -0.40371092 -12.494994 0 1088000 -12.494996 -12.494996 -0.090621425 -0.034985419 -0.01472714 -0.22215172 -12.494996 0 1088100 -12.494997 -12.494997 0.2099936 0.15033075 0.43564484 0.044005201 -12.494997 0 1088200 -12.494998 -12.494998 -0.0061656724 -0.0068660919 -0.015103786 0.0034728608 -12.494998 0 1088300 -12.494998 -12.494998 0.00010851107 -0.00034833439 0.0003481801 0.00032568751 -12.494998 0 1088397 -12.494998 -12.494998 0.00054324969 0.00052642814 0.00095097996 0.00015234097 -12.494998 0 Loop time of 1.13555 on 1 procs for 586 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 = -12.4947127493 -12.4949981645 -12.4949981645 Force two-norm initial, final = 0.0782452 3.61151e-06 Force max component initial, final = 0.0723628 3.11568e-06 Final line search alpha, max atom move = 1 3.11568e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 94.29 Neigh | 0.0070553 | 0.0070553 | 0.0070553 | 0.0 | 0.62 Comm | 0.013892 | 0.013892 | 0.013892 | 0.0 | 1.22 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.04325 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1088397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088397 -12.490731 -12.490731 6.2483355 -4.315711 4.5916026 18.469115 -12.490731 0 1088400 -12.490746 -12.490746 3.7126696 2.2018775 1.308061 7.6280701 -12.490746 0 1088500 -12.490924 -12.490924 0.25069175 -0.29271341 0.11690924 0.92787941 -12.490924 0 1088600 -12.490929 -12.490929 0.23790622 0.61926231 0.24521227 -0.15075592 -12.490929 0 1088700 -12.49093 -12.49093 -0.075870505 0.0065453697 -0.17408197 -0.060074918 -12.49093 0 1088800 -12.49093 -12.49093 -0.027715293 -0.04931647 -0.010093021 -0.023736387 -12.49093 0 1088900 -12.49093 -12.49093 -0.0030283847 -0.010438137 0.011823071 -0.010470088 -12.49093 0 1089000 -12.49093 -12.49093 0.0012210382 0.0029158132 1.9862834e-06 0.00074531494 -12.49093 0 1089029 -12.49093 -12.49093 0.0002170579 0.00076126832 0.0001803881 -0.00029048273 -12.49093 0 Loop time of 1.22192 on 1 procs for 632 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 = -12.4907309026 -12.4909301784 -12.4909301784 Force two-norm initial, final = 0.0651275 2.75271e-06 Force max component initial, final = 0.0605134 2.495e-06 Final line search alpha, max atom move = 1 2.495e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 94.44 Neigh | 0.0053594 | 0.0053594 | 0.0053594 | 0.0 | 0.44 Comm | 0.014742 | 0.014742 | 0.014742 | 0.0 | 1.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.05 Other | | 0.04709 | | | 3.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1089029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089029 -12.487702 -12.487702 4.6686095 -2.8582089 2.8378451 14.026192 -12.487702 0 1089100 -12.487811 -12.487811 -0.45879733 -0.3838284 -1.3857891 0.39322546 -12.487811 0 1089200 -12.487817 -12.487817 0.07469494 0.12021909 0.04194373 0.061922002 -12.487817 0 1089300 -12.487817 -12.487817 -0.0016261853 -0.00013507839 0.021126811 -0.025870288 -12.487817 0 1089400 -12.487817 -12.487817 -0.0026091977 0.00076139135 -0.0038764753 -0.0047125093 -12.487817 0 1089458 -12.487817 -12.487817 0.0003733183 0.0009502424 -0.00087095001 0.0010406625 -12.487817 0 Loop time of 0.956776 on 1 procs for 429 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 = -12.4877016243 -12.4878168814 -12.4878168814 Force two-norm initial, final = 0.0487264 5.9923e-06 Force max component initial, final = 0.0459664 3.41034e-06 Final line search alpha, max atom move = 1 3.41034e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90793 | 0.90793 | 0.90793 | 0.0 | 94.90 Neigh | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 0.50 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 1.14 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.04 Other | | 0.03269 | | | 3.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089458 -12.485698 -12.485698 3.6187854 -1.2386051 2.7066003 9.3883609 -12.485698 0 1089500 -12.485747 -12.485747 -0.12687295 -0.39497899 0.31265966 -0.29829953 -12.485747 0 1089600 -12.485749 -12.485749 -0.19529434 0.10653361 0.091723228 -0.78413986 -12.485749 0 1089700 -12.48575 -12.48575 0.039673811 0.069418896 0.002113182 0.047489357 -12.48575 0 1089800 -12.48575 -12.48575 -0.010592969 -0.060733365 -0.0043431138 0.033297572 -12.48575 0 1089900 -12.48575 -12.48575 0.016541581 -0.0012137938 0.014500337 0.036338201 -12.48575 0 1090000 -12.48575 -12.48575 0.00022299244 -0.00060049598 0.00035325716 0.00091621612 -12.48575 0 1090100 -12.48575 -12.48575 3.737975e-06 9.277562e-07 -1.2063191e-05 2.234936e-05 -12.48575 0 1090164 -12.48575 -12.48575 1.5265183e-09 -4.7794308e-09 4.6529837e-09 4.7060021e-09 -12.48575 0 Loop time of 1.34617 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4856982412 -12.4857501722 -12.4857501722 Force two-norm initial, final = 0.0328716 3.54419e-09 Force max component initial, final = 0.0307726 1.02893e-09 Final line search alpha, max atom move = 0.5 5.14465e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2723 | 1.2723 | 1.2723 | 0.0 | 94.51 Neigh | 0.0040438 | 0.0040438 | 0.0040438 | 0.0 | 0.30 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 1.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.05272 | | | 3.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1090164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090164 -12.484752 -12.484752 2.1808165 -0.062020508 1.445888 5.1585821 -12.484752 0 1090200 -12.484764 -12.484764 -0.0031702012 -0.1609432 0.12684771 0.024584883 -12.484764 0 1090300 -12.484764 -12.484764 0.12071565 0.054678298 0.14843017 0.15903848 -12.484764 0 1090400 -12.484765 -12.484765 -0.053786396 -0.11032697 -0.0083119376 -0.042720276 -12.484765 0 1090500 -12.484765 -12.484765 -0.062690756 -0.10285879 -0.09886679 0.013653311 -12.484765 0 1090600 -12.484765 -12.484765 -0.0022931679 -0.01239481 0.0056106232 -9.531704e-05 -12.484765 0 1090700 -12.484765 -12.484765 -0.0018707341 0.0041578737 -0.013104509 0.0033344335 -12.484765 0 1090800 -12.484765 -12.484765 0.0032199051 0.0007034745 0.0069215375 0.0020347034 -12.484765 0 1090900 -12.484765 -12.484765 8.0963344e-06 -4.6849047e-05 -0.00010177304 0.00017291109 -12.484765 0 1090976 -12.484765 -12.484765 2.3256203e-05 2.2179402e-05 2.5883011e-05 2.1706195e-05 -12.484765 0 Loop time of 1.51331 on 1 procs for 812 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 = -12.4847519089 -12.4847651075 -12.4847651075 Force two-norm initial, final = 0.0178029 1.41343e-07 Force max component initial, final = 0.0169107 8.4855e-08 Final line search alpha, max atom move = 1 8.4855e-08 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 94.66 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.15 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 1.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.05937 | | | 3.92 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1090976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090976 -12.484935 -12.484935 -0.9796879 -0.25646918 -0.8311264 -1.8514681 -12.484935 0 1091000 -12.484936 -12.484936 0.14646896 -0.061704647 0.31611097 0.18500055 -12.484936 0 1091100 -12.484936 -12.484936 0.0028916232 0.0033812833 -0.0014678648 0.0067614511 -12.484936 0 1091200 -12.484936 -12.484936 0.00028572934 0.0003490771 0.0032914058 -0.0027832948 -12.484936 0 1091276 -12.484936 -12.484936 0.000471253 0.0007429652 0.00020807716 0.00046271663 -12.484936 0 Loop time of 0.555317 on 1 procs for 300 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 = -12.4849349808 -12.4849362696 -12.4849362696 Force two-norm initial, final = 0.0067516 3.48845e-06 Force max component initial, final = 0.0060699 2.43568e-06 Final line search alpha, max atom move = 1 2.43568e-06 Iterations, force evaluations = 300 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52563 | 0.52563 | 0.52563 | 0.0 | 94.65 Neigh | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.18 Comm | 0.0067732 | 0.0067732 | 0.0067732 | 0.0 | 1.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.05 Other | | 0.02156 | | | 3.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1091276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091276 -12.486157 -12.486157 -2.0021841 1.1013484 -1.3389153 -5.7689854 -12.486157 0 1091300 -12.486175 -12.486175 0.12769792 -0.21164526 0.2761621 0.31857693 -12.486175 0 1091400 -12.486178 -12.486178 -0.029878548 0.085135387 -0.059544314 -0.11522672 -12.486178 0 1091500 -12.486178 -12.486178 0.0076008462 0.047015906 0.0019594139 -0.026172781 -12.486178 0 1091600 -12.486178 -12.486178 -0.023785108 -0.033953096 -0.0089313716 -0.028470857 -12.486178 0 1091689 -12.486178 -12.486178 8.4573547e-05 -0.00028164638 4.4417782e-05 0.00049094924 -12.486178 0 Loop time of 0.771801 on 1 procs for 413 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 = -12.4861569613 -12.4861778023 -12.4861778023 Force two-norm initial, final = 0.020116 2.06571e-06 Force max component initial, final = 0.0189126 1.6095e-06 Final line search alpha, max atom move = 1 1.6095e-06 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7285 | 0.7285 | 0.7285 | 0.0 | 94.39 Neigh | 0.0028241 | 0.0028241 | 0.0028241 | 0.0 | 0.37 Comm | 0.0096912 | 0.0096912 | 0.0096912 | 0.0 | 1.26 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.03034 | | | 3.93 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1091689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091689 -12.488424 -12.488424 -3.629583 1.6711143 -2.1845705 -10.375293 -12.488424 0 1091700 -12.48848 -12.48848 -2.705751 -2.1498785 -0.59804249 -5.3693321 -12.48848 0 1091800 -12.488493 -12.488493 0.058581835 -0.086527466 0.014663771 0.2476092 -12.488493 0 1091900 -12.488493 -12.488493 0.014152333 0.010254789 0.0055683992 0.026633812 -12.488493 0 1092000 -12.488493 -12.488493 0.01662964 0.0084390534 0.0024334362 0.03901643 -12.488493 0 1092100 -12.488493 -12.488493 0.052732238 0.059061306 0.059933201 0.039202208 -12.488493 0 1092200 -12.488493 -12.488493 0.0022141125 0.00057031 -0.00029874655 0.006370774 -12.488493 0 1092300 -12.488493 -12.488493 -0.0018637999 -0.0017758825 -0.0025008218 -0.0013146954 -12.488493 0 1092372 -12.488493 -12.488493 0.00049277567 0.00049724027 0.00051984308 0.00046124364 -12.488493 0 Loop time of 1.28494 on 1 procs for 683 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 = -12.4884244443 -12.4884931568 -12.4884931568 Force two-norm initial, final = 0.0358562 2.87287e-06 Force max component initial, final = 0.0340109 1.70385e-06 Final line search alpha, max atom move = 1 1.70385e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 94.44 Neigh | 0.0036187 | 0.0036187 | 0.0036187 | 0.0 | 0.28 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 1.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.04991 | | | 3.88 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092372 -12.491681 -12.491681 -4.7679051 3.4433866 -3.3174482 -14.429654 -12.491681 0 1092400 -12.491805 -12.491805 0.41258335 1.1668281 1.4559504 -1.3850285 -12.491805 0 1092500 -12.491818 -12.491818 -0.0054326942 0.074901465 -0.060006517 -0.031193031 -12.491818 0 1092600 -12.491818 -12.491818 -0.035627827 -0.010201507 -0.071784121 -0.024897853 -12.491818 0 1092700 -12.491818 -12.491818 0.00045515228 -0.069471629 0.059774334 0.011062751 -12.491818 0 1092800 -12.491818 -12.491818 0.001573021 0.0044512503 0.001229653 -0.00096184018 -12.491818 0 1092900 -12.491818 -12.491818 0.00013866805 -0.0022842647 0.00056303433 0.0021372345 -12.491818 0 1093000 -12.491818 -12.491818 -0.0030391747 -0.0011594941 -0.0028734787 -0.0050845513 -12.491818 0 1093032 -12.491818 -12.491818 0.0013821527 0.00094736024 0.0013866404 0.0018124575 -12.491818 0 Loop time of 1.22957 on 1 procs for 660 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 = -12.4916808358 -12.4918182526 -12.4918182526 Force two-norm initial, final = 0.0507472 8.33621e-06 Force max component initial, final = 0.0472947 5.94065e-06 Final line search alpha, max atom move = 1 5.94065e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 94.18 Neigh | 0.0077441 | 0.0077441 | 0.0077441 | 0.0 | 0.63 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 1.36 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.05 Other | | 0.04642 | | | 3.77 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093032 -12.495862 -12.495862 -5.3584015 5.1364159 -4.1811498 -17.03047 -12.495862 0 1093100 -12.496063 -12.496063 0.16640419 0.11315234 0.19389725 0.192163 -12.496063 0 1093200 -12.496065 -12.496065 -0.055185553 -0.060954155 -0.013830448 -0.090772057 -12.496065 0 1093300 -12.496065 -12.496065 0.025997743 0.045195848 -0.098253786 0.13105117 -12.496065 0 1093400 -12.496065 -12.496065 -0.001435137 0.0097731147 -0.012003876 -0.0020746502 -12.496065 0 1093500 -12.496065 -12.496065 -0.0021513235 -0.0021037108 -0.0022048457 -0.002145414 -12.496065 0 1093600 -12.496065 -12.496065 0.00067074226 -0.0015446045 0.0015386842 0.0020181471 -12.496065 0 1093700 -12.496065 -12.496065 2.813661e-06 -9.0522534e-06 1.7569358e-05 -7.6121906e-08 -12.496065 0 1093763 -12.496065 -12.496065 3.521112e-09 1.608775e-07 -4.0587876e-08 -1.0972629e-07 -12.496065 0 Loop time of 1.38437 on 1 procs for 731 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4958615869 -12.4960653171 -12.4960653171 Force two-norm initial, final = 0.0610497 1.20231e-09 Force max component initial, final = 0.0558081 5.27026e-10 Final line search alpha, max atom move = 0.5 2.63513e-10 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 94.17 Neigh | 0.0090368 | 0.0090368 | 0.0090368 | 0.0 | 0.65 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 1.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.05 Other | | 0.05272 | | | 3.81 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1093763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093763 -12.500687 -12.500687 -7.8982411 3.4999067 -5.7991076 -21.395522 -12.500687 0 1093800 -12.500958 -12.500958 0.26377317 -0.61737536 1.8075817 -0.39888684 -12.500958 0 1093900 -12.500985 -12.500985 -0.01431048 -0.026466895 -0.0044716439 -0.011992899 -12.500985 0 1094000 -12.500985 -12.500985 -0.0074296633 -0.012641925 0.0032737084 -0.012920774 -12.500985 0 1094100 -12.500985 -12.500985 -4.8928903e-05 0.0031321486 0.00014455462 -0.00342349 -12.500985 0 1094200 -12.500985 -12.500985 0.00074400212 0.00027270503 0.00043563688 0.0015236644 -12.500985 0 1094300 -12.500985 -12.500985 -1.1283398e-05 9.2298946e-06 1.4910018e-05 -5.7990107e-05 -12.500985 0 1094400 -12.500985 -12.500985 2.9910704e-05 -7.6140464e-05 -4.7812952e-05 0.00021368553 -12.500985 0 1094486 -12.500985 -12.500985 1.3595336e-06 2.9334152e-07 7.6881882e-07 3.0164405e-06 -12.500985 0 Loop time of 1.4107 on 1 procs for 723 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 = -12.5006870969 -12.5009848402 -12.5009848402 Force two-norm initial, final = 0.074842 1.06444e-08 Force max component initial, final = 0.0700974 9.88301e-09 Final line search alpha, max atom move = 1 9.88301e-09 Iterations, force evaluations = 723 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3279 | 1.3279 | 1.3279 | 0.0 | 94.13 Neigh | 0.0093451 | 0.0093451 | 0.0093451 | 0.0 | 0.66 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 1.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.05516 | | | 3.91 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1094486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094486 -12.505854 -12.505854 -7.4864206 5.4934765 -6.7412734 -21.211465 -12.505854 0 1094500 -12.506109 -12.506109 -0.19374344 0.9536825 -0.61249186 -0.92242098 -12.506109 0 1094600 -12.506152 -12.506152 -0.31614947 0.80459972 -0.75560017 -0.99744796 -12.506152 0 1094700 -12.506162 -12.506162 -0.12221096 -0.13807088 0.43443574 -0.66299774 -12.506162 0 1094800 -12.506164 -12.506164 0.017011055 0.082883775 -0.18878713 0.15693652 -12.506164 0 1094900 -12.506164 -12.506164 -0.0064011923 -0.023996533 -0.002263224 0.0070561803 -12.506164 0 1095000 -12.506164 -12.506164 -0.040714774 0.019112268 -0.079028074 -0.062228517 -12.506164 0 1095100 -12.506164 -12.506164 0.01358424 0.02255524 0.0064394648 0.011758014 -12.506164 0 1095200 -12.506164 -12.506164 0.00015849797 0.0019497645 -0.00021114159 -0.001263129 -12.506164 0 1095300 -12.506164 -12.506164 -0.0016042571 -0.0017384901 0.00025211279 -0.003326394 -12.506164 0 1095400 -12.506164 -12.506164 -0.0018808852 -0.0027344737 -0.00102458 -0.0018836019 -12.506164 0 1095494 -12.506164 -12.506164 9.2299674e-06 7.058229e-05 2.452438e-05 -6.7416768e-05 -12.506164 0 Loop time of 1.91655 on 1 procs for 1008 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 = -12.5058541674 -12.50616441 -12.50616441 Force two-norm initial, final = 0.0764559 3.45909e-07 Force max component initial, final = 0.0694738 2.31079e-07 Final line search alpha, max atom move = 1 2.31079e-07 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.806 | 1.806 | 1.806 | 0.0 | 94.23 Neigh | 0.010878 | 0.010878 | 0.010878 | 0.0 | 0.57 Comm | 0.024044 | 0.024044 | 0.024044 | 0.0 | 1.25 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.05 Other | | 0.07447 | | | 3.89 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095494 -12.510575 -12.510575 -7.7360715 5.2506836 -8.3002085 -20.15869 -12.510575 0 1095500 -12.510748 -12.510748 -5.6592494 -4.316246 -9.7777828 -2.8837195 -12.510748 0 1095600 -12.510847 -12.510847 -0.23633709 -0.17703507 -0.15382768 -0.3781485 -12.510847 0 1095700 -12.510847 -12.510847 -0.016304413 -0.0049531631 -0.043071288 -0.00088878777 -12.510847 0 1095800 -12.510847 -12.510847 -0.00043301582 0.00021952531 0.00063557657 -0.0021541493 -12.510847 0 1095900 -12.510847 -12.510847 0.0015751727 0.0017286591 0.0033441905 -0.00034733152 -12.510847 0 1096000 -12.510847 -12.510847 -4.2782184e-05 -6.412438e-05 -0.00012135908 5.7136909e-05 -12.510847 0 1096100 -12.510847 -12.510847 3.0032647e-06 7.4540034e-06 9.201308e-06 -7.6455174e-06 -12.510847 0 1096200 -12.510847 -12.510847 -1.706887e-07 -1.7132241e-07 -1.7200694e-07 -1.6873674e-07 -12.510847 0 1096210 -12.510847 -12.510847 -7.4352818e-08 2.5490259e-07 -3.9988251e-07 -7.8078541e-08 -12.510847 0 Loop time of 1.40544 on 1 procs for 716 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5105749429 -12.5108466893 -12.5108466893 Force two-norm initial, final = 0.0746293 2.276e-09 Force max component initial, final = 0.0660073 1.30919e-09 Final line search alpha, max atom move = 0.5 6.54594e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 94.13 Neigh | 0.011426 | 0.011426 | 0.011426 | 0.0 | 0.81 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 1.23 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.05291 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1096210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096210 -12.513948 -12.513948 -4.605304 7.204266 -7.7575398 -13.262638 -12.513948 0 1096300 -12.514066 -12.514066 -0.036196883 0.40997496 0.41443215 -0.93299775 -12.514066 0 1096400 -12.514072 -12.514072 -0.34138901 -0.077410645 -0.91385118 -0.032905211 -12.514072 0 1096500 -12.514073 -12.514073 0.037921101 -0.018097432 0.088352533 0.043508202 -12.514073 0 1096600 -12.514073 -12.514073 0.010482812 0.010164552 0.010976144 0.01030774 -12.514073 0 1096700 -12.514073 -12.514073 3.6876763e-05 -0.0015390712 -0.00026243191 0.0019121334 -12.514073 0 1096800 -12.514073 -12.514073 -0.00034565388 -0.00018640454 -0.00011067998 -0.00073987712 -12.514073 0 1096900 -12.514073 -12.514073 4.1358045e-05 4.3562355e-05 5.4111084e-05 2.6400696e-05 -12.514073 0 1096926 -12.514073 -12.514073 1.2658123e-05 2.846312e-05 7.0858357e-07 8.8026663e-06 -12.514073 0 Loop time of 1.49288 on 1 procs for 716 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5139477023 -12.5140731413 -12.5140731413 Force two-norm initial, final = 0.0563013 1.71001e-07 Force max component initial, final = 0.0434151 9.31384e-08 Final line search alpha, max atom move = 0.5 4.65692e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 94.73 Neigh | 0.0067899 | 0.0067899 | 0.0067899 | 0.0 | 0.45 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 1.14 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.05406 | | | 3.62 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1096926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096926 -12.514656 -12.514656 -0.096675984 8.0225405 -6.5234564 -1.789112 -12.514656 0 1097000 -12.514664 -12.514664 0.0083453833 0.0052953681 -0.0038842275 0.023625009 -12.514664 0 1097100 -12.514664 -12.514664 0.0004226762 0.00070094967 -0.0049349103 0.0055019892 -12.514664 0 1097200 -12.514664 -12.514664 -0.00051818972 -0.0003374208 -0.0027634726 0.0015463242 -12.514664 0 1097281 -12.514664 -12.514664 -2.9597624e-08 4.2169547e-07 8.0631835e-07 -1.3168067e-06 -12.514664 0 Loop time of 0.841673 on 1 procs for 355 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5146559402 -12.514663799 -12.514663799 Force two-norm initial, final = 0.0343887 7.92618e-08 Force max component initial, final = 0.0262575 1.75781e-08 Final line search alpha, max atom move = 0.5 8.78907e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78798 | 0.78798 | 0.78798 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.04 Other | | 0.03283 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1097281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097281 -12.511808 -12.511808 4.3865812 7.6827707 -6.2672141 11.744187 -12.511808 0 1097300 -12.511886 -12.511886 0.30918096 0.31235057 0.29045725 0.32473505 -12.511886 0 1097400 -12.511898 -12.511898 0.031173734 -0.045796532 0.088094455 0.05122328 -12.511898 0 1097500 -12.511898 -12.511898 -0.060785089 -0.0050125112 -0.095832143 -0.081510613 -12.511898 0 1097600 -12.511898 -12.511898 0.035762757 -0.004204419 -0.031641118 0.14313381 -12.511898 0 1097700 -12.511899 -12.511899 0.06606123 0.059057629 0.10756263 0.031563433 -12.511899 0 1097800 -12.511899 -12.511899 -0.0022078899 -0.0045301717 0.0042959708 -0.0063894688 -12.511899 0 1097900 -12.511899 -12.511899 -0.0012510323 -0.0010159364 -0.0019272774 -0.00080988309 -12.511899 0 1098000 -12.511899 -12.511899 0.0012654783 0.00030636491 0.0010664126 0.0024236574 -12.511899 0 1098100 -12.511899 -12.511899 -3.7720095e-06 2.7846592e-05 0.0001807886 -0.00021995122 -12.511899 0 1098106 -12.511899 -12.511899 0.00024959355 7.1903285e-05 0.00018440328 0.0004924741 -12.511899 0 Loop time of 1.91342 on 1 procs for 825 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5118081721 -12.511898599 -12.511898599 Force two-norm initial, final = 0.0509614 1.78908e-06 Force max component initial, final = 0.0384381 1.61179e-06 Final line search alpha, max atom move = 1 1.61179e-06 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8093 | 1.8093 | 1.8093 | 0.0 | 94.56 Neigh | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 0.11 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 0.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0087235 | 0.0087235 | 0.0087235 | 0.0 | 0.46 Other | | 0.07436 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1098106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098106 -12.505473 -12.505473 9.7609459 7.011626 -4.8787445 27.149956 -12.505473 0 1098200 -12.505913 -12.505913 -0.45526065 0.044457263 -0.51066564 -0.89957357 -12.505913 0 1098300 -12.505916 -12.505916 -0.036440091 -0.079610459 0.065965143 -0.095674958 -12.505916 0 1098400 -12.505916 -12.505916 -0.016684256 -0.024549709 -0.0076285758 -0.017874483 -12.505916 0 1098500 -12.505916 -12.505916 0.0036299469 0.0043345024 0.00020413449 0.0063512037 -12.505916 0 1098600 -12.505916 -12.505916 0.0062955526 0.0079792855 -0.0020800381 0.01298741 -12.505916 0 1098685 -12.505916 -12.505916 0.0004718454 0.00020917232 0.00015661913 0.0010497448 -12.505916 0 Loop time of 1.54091 on 1 procs for 579 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 = -12.5054734817 -12.5059164612 -12.5059164612 Force two-norm initial, final = 0.0950449 3.91916e-06 Force max component initial, final = 0.0888728 3.43597e-06 Final line search alpha, max atom move = 1 3.43597e-06 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 94.55 Neigh | 0.0088654 | 0.0088654 | 0.0088654 | 0.0 | 0.58 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 0.92 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.06037 | | | 3.92 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1098685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098685 -12.496778 -12.496778 13.60439 4.2676641 -3.036862 39.582368 -12.496778 0 1098700 -12.497497 -12.497497 -2.8472309 -4.5104297 -3.6982316 -0.33303137 -12.497497 0 1098800 -12.497659 -12.497659 -0.89198237 -0.40741667 -1.1178424 -1.150688 -12.497659 0 1098900 -12.497663 -12.497663 0.20520517 0.33508452 0.032112761 0.24841824 -12.497663 0 1099000 -12.497665 -12.497665 -0.17206251 -0.058868385 -0.30293328 -0.15438586 -12.497665 0 1099100 -12.497666 -12.497666 -0.0047311446 -0.068860038 -0.010999895 0.0656665 -12.497666 0 1099200 -12.497666 -12.497666 0.013499771 0.021546093 0.032381446 -0.013428226 -12.497666 0 1099300 -12.497666 -12.497666 0.00052593276 0.00047401236 -0.00028108547 0.0013848714 -12.497666 0 1099382 -12.497666 -12.497666 -1.114478e-05 -0.0010798101 0.00014450674 0.00090186903 -12.497666 0 Loop time of 1.69783 on 1 procs for 697 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 = -12.4967781696 -12.4976658887 -12.4976658887 Force two-norm initial, final = 0.133532 5.16384e-06 Force max component initial, final = 0.129609 3.53758e-06 Final line search alpha, max atom move = 1 3.53758e-06 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5644 | 1.5644 | 1.5644 | 0.0 | 92.14 Neigh | 0.051449 | 0.051449 | 0.051449 | 0.0 | 3.03 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 1.00 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.04 Other | | 0.06412 | | | 3.78 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1099382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099382 -12.487091 -12.487091 16.245294 3.0030443 -1.498861 47.231698 -12.487091 0 1099400 -12.488162 -12.488162 0.76048896 0.19838369 -0.067534972 2.1506182 -12.488162 0 1099500 -12.488295 -12.488295 -0.38164088 -0.63621322 -0.14885611 -0.35985332 -12.488295 0 1099600 -12.488296 -12.488296 -0.11590566 -0.10100687 -0.15359029 -0.093119818 -12.488296 0 1099700 -12.488296 -12.488296 0.052247184 0.052777423 -0.010090506 0.11405463 -12.488296 0 1099800 -12.488296 -12.488296 0.008525182 -0.0061414877 0.039865915 -0.0081488815 -12.488296 0 1099900 -12.488296 -12.488296 -0.0074888413 -0.0062991618 -0.0074038896 -0.0087634725 -12.488296 0 1100000 -12.488296 -12.488296 0.00021900223 0.00014055913 -0.0013226341 0.0018390817 -12.488296 0 1100100 -12.488296 -12.488296 -3.7117111e-06 -3.5241708e-05 1.4869231e-05 9.2373438e-06 -12.488296 0 1100179 -12.488296 -12.488296 -0.000142983 -0.0003019109 -0.00016007581 3.3037719e-05 -12.488296 0 Loop time of 2.08531 on 1 procs for 797 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 = -12.4870905427 -12.4882957011 -12.4882957011 Force two-norm initial, final = 0.158372 1.41799e-06 Force max component initial, final = 0.154724 9.89653e-07 Final line search alpha, max atom move = 1 9.89653e-07 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9517 | 1.9517 | 1.9517 | 0.0 | 93.59 Neigh | 0.010673 | 0.010673 | 0.010673 | 0.0 | 0.51 Comm | 0.035538 | 0.035538 | 0.035538 | 0.0 | 1.70 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.04 Other | | 0.08647 | | | 4.15 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1100179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100179 -12.47753 -12.47753 17.404839 2.2634008 0.090854293 49.860263 -12.47753 0 1100200 -12.47872 -12.47872 -1.2324128 -2.8709971 -0.49975189 -0.32648938 -12.47872 0 1100300 -12.478829 -12.478829 0.52494093 0.54030321 0.54475866 0.48976092 -12.478829 0 1100400 -12.478831 -12.478831 -0.052474387 -0.021130222 -0.03778178 -0.098511158 -12.478831 0 1100500 -12.478832 -12.478832 -0.0036517121 0.052217134 -0.19291969 0.12974742 -12.478832 0 1100600 -12.478832 -12.478832 0.001119995 -0.0018570996 0.006692112 -0.0014750274 -12.478832 0 1100700 -12.478832 -12.478832 3.6787094e-05 0.00014520149 -0.00010079452 6.5954316e-05 -12.478832 0 1100800 -12.478832 -12.478832 3.8306402e-06 -5.5995151e-05 5.7671745e-05 9.8153265e-06 -12.478832 0 1100883 -12.478832 -12.478832 2.0284884e-08 -1.0755775e-08 -3.722249e-08 1.0883292e-07 -12.478832 0 Loop time of 1.58042 on 1 procs for 704 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4775297389 -12.4788317251 -12.4788317251 Force two-norm initial, final = 0.166927 1.68364e-09 Force max component initial, final = 0.163422 3.76901e-10 Final line search alpha, max atom move = 0.5 1.88451e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 94.34 Neigh | 0.016178 | 0.016178 | 0.016178 | 0.0 | 1.02 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 1.13 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.04 Other | | 0.05455 | | | 3.45 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100883 -12.468714 -12.468714 16.270653 0.52148499 0.042550082 48.247924 -12.468714 0 1100900 -12.469777 -12.469777 -4.7968176 -8.5829156 -8.9818078 3.1742704 -12.469777 0 1101000 -12.469915 -12.469915 0.69475581 1.6436509 0.15669147 0.28392503 -12.469915 0 1101100 -12.469917 -12.469917 -0.11342682 0.052707103 -0.079111668 -0.31387591 -12.469917 0 1101200 -12.469918 -12.469918 0.17940726 -0.07522957 0.26203151 0.35141982 -12.469918 0 1101300 -12.469919 -12.469919 0.0040746279 -0.007212837 0.0012059688 0.018230752 -12.469919 0 1101400 -12.469919 -12.469919 0.0063855303 0.0054862068 0.0033188252 0.010351559 -12.469919 0 1101500 -12.469919 -12.469919 0.0027665562 0.0059100636 0.0021058735 0.00028373134 -12.469919 0 1101597 -12.469919 -12.469919 5.2068278e-06 1.8158358e-06 6.483621e-06 7.3210266e-06 -12.469919 0 Loop time of 1.46494 on 1 procs for 714 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 = -12.4687136955 -12.4699191264 -12.4699191264 Force two-norm initial, final = 0.161369 4.6604e-07 Force max component initial, final = 0.158232 1.23759e-07 Final line search alpha, max atom move = 0.5 6.18794e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 93.83 Neigh | 0.017769 | 0.017769 | 0.017769 | 0.0 | 1.21 Comm | 0.01804 | 0.01804 | 0.01804 | 0.0 | 1.23 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.05367 | | | 3.66 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1101597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101597 -12.460977 -12.460977 14.016705 -2.0266759 0.075116785 44.001675 -12.460977 0 1101600 -12.461053 -12.461053 9.5722994 5.3840556 4.2393495 19.093493 -12.461053 0 1101700 -12.461971 -12.461971 0.040714852 0.016448728 0.057480611 0.048215217 -12.461971 0 1101800 -12.461973 -12.461973 0.17282712 0.0013798118 0.067934027 0.44916751 -12.461973 0 1101900 -12.461973 -12.461973 0.047241341 0.095889578 0.055720945 -0.0098865008 -12.461973 0 1102000 -12.461973 -12.461973 0.098687378 0.080298204 0.11402578 0.10173815 -12.461973 0 1102100 -12.461973 -12.461973 -0.034611996 0.035931221 -0.075265876 -0.064501334 -12.461973 0 1102200 -12.461973 -12.461973 -0.0010090185 -0.0096304663 0.0038744496 0.0027289612 -12.461973 0 1102300 -12.461973 -12.461973 -0.00015343494 0.0005373629 -0.00045762222 -0.00054004551 -12.461973 0 1102400 -12.461973 -12.461973 0.00040510446 -0.0011574581 0.00075350004 0.0016192715 -12.461973 0 1102500 -12.461973 -12.461973 -2.440408e-05 -2.7447868e-05 -2.7509097e-05 -1.8255275e-05 -12.461973 0 1102600 -12.461973 -12.461973 -1.2917172e-08 1.4674791e-08 4.4800617e-08 -9.8226925e-08 -12.461973 0 1102664 -12.461973 -12.461973 -2.4878571e-11 4.5050515e-10 5.4891875e-10 -1.0740596e-09 -12.461973 0 Loop time of 2.11533 on 1 procs for 1067 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.460977389 -12.4619730454 -12.4619730454 Force two-norm initial, final = 0.147313 1.47732e-11 Force max component initial, final = 0.144393 3.52442e-12 Final line search alpha, max atom move = 0.5 1.76221e-12 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9929 | 1.9929 | 1.9929 | 0.0 | 94.21 Neigh | 0.016048 | 0.016048 | 0.016048 | 0.0 | 0.76 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 1.22 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.05 Other | | 0.07936 | | | 3.75 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1102664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102664 -12.463805 -12.463805 -2.6532169 -0.019982853 1.1970457 -9.1367135 -12.463805 0 1102700 -12.463851 -12.463851 -1.2019885 -1.2142311 -1.3531425 -1.0385918 -12.463851 0 1102800 -12.463855 -12.463855 0.21869536 0.16705666 0.35419579 0.13483364 -12.463855 0 1102900 -12.463856 -12.463856 0.039175195 0.028471802 0.17696618 -0.087912393 -12.463856 0 1103000 -12.463856 -12.463856 -0.012095208 0.055979011 -0.019843713 -0.072420921 -12.463856 0 1103100 -12.463856 -12.463856 0.0082185123 -0.013880031 0.033198273 0.0053372944 -12.463856 0 1103173 -12.463856 -12.463856 -5.4840277e-05 -0.00026054494 -0.00080387345 0.00089989756 -12.463856 0 Loop time of 1.01105 on 1 procs for 509 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 = -12.4638045098 -12.463856315 -12.463856315 Force two-norm initial, final = 0.0308096 5.05803e-06 Force max component initial, final = 0.0299982 2.95461e-06 Final line search alpha, max atom move = 1 2.95461e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95626 | 0.95626 | 0.95626 | 0.0 | 94.58 Neigh | 0.0053082 | 0.0053082 | 0.0053082 | 0.0 | 0.53 Comm | 0.011726 | 0.011726 | 0.011726 | 0.0 | 1.16 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.05 Other | | 0.03718 | | | 3.68 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1103173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103173 -12.456152 -12.456152 12.506449 -1.9940771 0.62288033 38.890543 -12.456152 0 1103200 -12.456861 -12.456861 -1.3971413 -0.133212 -1.8635608 -2.1946511 -12.456861 0 1103300 -12.456929 -12.456929 -0.65442525 -1.6739159 -0.97591803 0.68655817 -12.456929 0 1103400 -12.456934 -12.456934 0.032097845 0.024558872 0.061488691 0.010245973 -12.456934 0 1103500 -12.456934 -12.456934 0.040741151 0.064662267 0.032829209 0.024731978 -12.456934 0 1103600 -12.456934 -12.456934 -0.047669549 0.027696757 -0.09580773 -0.074897673 -12.456934 0 1103700 -12.456934 -12.456934 -0.0052840946 -0.0095106252 0.013234453 -0.019576112 -12.456934 0 1103800 -12.456934 -12.456934 -0.00054002573 -0.00086897081 -0.0015222683 0.00077116188 -12.456934 0 1103821 -12.456934 -12.456934 8.0342245e-06 4.6966192e-05 -7.443446e-05 5.1570942e-05 -12.456934 0 Loop time of 1.40566 on 1 procs for 648 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 = -12.4561524042 -12.4569338201 -12.4569338201 Force two-norm initial, final = 0.130248 4.28996e-07 Force max component initial, final = 0.127671 2.44461e-07 Final line search alpha, max atom move = 1 2.44461e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 94.26 Neigh | 0.01442 | 0.01442 | 0.01442 | 0.0 | 1.03 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 1.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.04 Other | | 0.04937 | | | 3.51 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 35 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 : 1103821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103821 -12.450447 -12.450447 10.665982 -2.1539689 0.61643938 33.535477 -12.450447 0 1103900 -12.450998 -12.450998 0.43634464 1.192383 -0.56217509 0.67882601 -12.450998 0 1104000 -12.451028 -12.451028 0.049641129 -0.59769671 0.14451999 0.6021001 -12.451028 0 1104100 -12.451031 -12.451031 -0.060300502 -0.078094784 -0.03787173 -0.064934993 -12.451031 0 1104200 -12.451031 -12.451031 0.0065450427 0.0011738523 0.0065741145 0.011887161 -12.451031 0 1104300 -12.451031 -12.451031 -0.00097280581 -0.0012247697 -0.00044408611 -0.0012495616 -12.451031 0 1104400 -12.451031 -12.451031 0.00086924263 0.00087549959 0.00048159224 0.0012506361 -12.451031 0 1104500 -12.451031 -12.451031 -0.0011606516 -0.0010148318 -0.0014837297 -0.00098339343 -12.451031 0 1104600 -12.451031 -12.451031 0.00012819928 9.0465667e-05 0.00020305637 9.1075812e-05 -12.451031 0 1104700 -12.451031 -12.451031 -2.3965546e-05 5.7518463e-05 -6.9276461e-05 -6.0138639e-05 -12.451031 0 1104800 -12.451031 -12.451031 -1.3898244e-05 -4.6152455e-06 -2.2094192e-05 -1.4985296e-05 -12.451031 0 1104878 -12.451031 -12.451031 3.3324655e-09 -7.17992e-08 -1.980992e-08 1.0160652e-07 -12.451031 0 Loop time of 2.28532 on 1 procs for 1057 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4504467894 -12.4510309649 -12.4510309649 Force two-norm initial, final = 0.112401 2.25217e-08 Force max component initial, final = 0.110145 5.20163e-09 Final line search alpha, max atom move = 0.5 2.60082e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.167 | 2.167 | 2.167 | 0.0 | 94.82 Neigh | 0.010617 | 0.010617 | 0.010617 | 0.0 | 0.46 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 1.12 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.05 Other | | 0.08081 | | | 3.54 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1104878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104878 -12.445763 -12.445763 8.1134778 -2.6723266 0.11548703 26.897273 -12.445763 0 1104900 -12.446107 -12.446107 -0.62218072 -2.2455262 0.2851871 0.093796969 -12.446107 0 1105000 -12.446155 -12.446155 0.063847741 0.058051933 -0.0089202832 0.14241157 -12.446155 0 1105100 -12.446155 -12.446155 0.027951677 -0.11441576 0.07707761 0.12119318 -12.446155 0 1105200 -12.446155 -12.446155 0.031529835 0.066531625 0.037587924 -0.0095300457 -12.446155 0 1105300 -12.446155 -12.446155 0.0027927762 0.0011959409 0.0020492441 0.0051331436 -12.446155 0 1105342 -12.446155 -12.446155 7.8442828e-05 1.0436344e-05 7.8475992e-05 0.00014641615 -12.446155 0 Loop time of 0.966084 on 1 procs for 464 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 = -12.4457626365 -12.4461554376 -12.4461554376 Force two-norm initial, final = 0.0904799 1.26454e-06 Force max component initial, final = 0.0883799 4.81092e-07 Final line search alpha, max atom move = 1 4.81092e-07 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91141 | 0.91141 | 0.91141 | 0.0 | 94.34 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 1.05 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 1.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.05 Other | | 0.03289 | | | 3.40 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1105342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105342 -12.442029 -12.442029 6.9852668 -1.8389383 0.43510296 22.359636 -12.442029 0 1105400 -12.442286 -12.442286 -0.15060329 -0.86698643 0.041370165 0.37380638 -12.442286 0 1105500 -12.442294 -12.442294 0.018088953 0.018807475 -0.04061448 0.076073864 -12.442294 0 1105600 -12.442295 -12.442295 0.025375713 0.026770619 0.026668837 0.022687683 -12.442295 0 1105700 -12.442295 -12.442295 -0.0034049264 0.0079944964 -0.015058084 -0.0031511912 -12.442295 0 1105800 -12.442295 -12.442295 0.0016804169 0.00010073797 0.00048158488 0.0044589278 -12.442295 0 1105900 -12.442295 -12.442295 3.6298554e-06 -6.0638967e-06 1.6898383e-05 5.508003e-08 -12.442295 0 1105950 -12.442295 -12.442295 8.5060469e-06 3.638362e-05 -1.2463112e-06 -9.619168e-06 -12.442295 0 Loop time of 1.17535 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4420293769 -12.4422945308 -12.4422945308 Force two-norm initial, final = 0.075049 1.36946e-07 Force max component initial, final = 0.0734951 1.1963e-07 Final line search alpha, max atom move = 1 1.1963e-07 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 94.20 Neigh | 0.0080688 | 0.0080688 | 0.0080688 | 0.0 | 0.69 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 1.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.05 Other | | 0.04508 | | | 3.84 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105950 -12.439228 -12.439228 5.2452812 -1.4794971 0.32961587 16.885725 -12.439228 0 1106000 -12.439374 -12.439374 -0.18997487 -0.41565677 -0.071574333 -0.082693498 -12.439374 0 1106100 -12.439381 -12.439381 0.017795592 0.0060839867 0.081683361 -0.034380572 -12.439381 0 1106200 -12.439381 -12.439381 0.0044623283 0.0061418224 -0.00086476107 0.0081099237 -12.439381 0 1106300 -12.439381 -12.439381 0.0023205673 -0.0047549673 -0.0070979131 0.018814582 -12.439381 0 1106400 -12.439381 -12.439381 0.0082305376 0.0040905769 0.0079226024 0.012678433 -12.439381 0 1106461 -12.439381 -12.439381 0.00033016698 0.00018766205 -0.0003166109 0.0011194498 -12.439381 0 Loop time of 1.62303 on 1 procs for 511 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 = -12.4392277412 -12.4393811267 -12.4393811267 Force two-norm initial, final = 0.0567039 3.88024e-06 Force max component initial, final = 0.0555192 3.68069e-06 Final line search alpha, max atom move = 1 3.68069e-06 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 94.45 Neigh | 0.023392 | 0.023392 | 0.023392 | 0.0 | 1.44 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.03 Other | | 0.05302 | | | 3.27 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1106461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106461 -12.437303 -12.437303 3.5847185 -1.0519386 0.22004295 11.586051 -12.437303 0 1106500 -12.437373 -12.437373 -0.16091841 0.43894871 -0.24255673 -0.6791472 -12.437373 0 1106600 -12.437375 -12.437375 -0.37850449 -0.64132247 -0.43879434 -0.055396663 -12.437375 0 1106700 -12.437376 -12.437376 0.055357117 0.1374722 0.03090612 -0.0023069681 -12.437376 0 1106800 -12.437376 -12.437376 -0.0097825084 -0.047569425 -0.059715993 0.077937893 -12.437376 0 1106900 -12.437377 -12.437377 0.0022814992 -0.00032727933 0.016020312 -0.0088485349 -12.437377 0 1107000 -12.437377 -12.437377 0.0030460545 0.003247025 0.0033138501 0.0025772884 -12.437377 0 1107100 -12.437377 -12.437377 0.00047300384 0.0026474838 -0.001759768 0.0005312957 -12.437377 0 1107200 -12.437377 -12.437377 -2.5622543e-05 -5.3062409e-05 4.4899145e-06 -2.8295134e-05 -12.437377 0 1107300 -12.437377 -12.437377 -3.0533736e-05 -6.5669929e-05 1.69429e-06 -2.762557e-05 -12.437377 0 1107400 -12.437377 -12.437377 -3.4499453e-08 -1.5942449e-07 2.5491608e-08 3.0434527e-08 -12.437377 0 1107415 -12.437377 -12.437377 4.5121676e-08 1.6403989e-08 8.8027552e-08 3.0933488e-08 -12.437377 0 Loop time of 2.84342 on 1 procs for 954 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 = -12.4373031614 -12.4373765031 -12.4373765031 Force two-norm initial, final = 0.038919 4.6008e-10 Force max component initial, final = 0.038103 2.89538e-10 Final line search alpha, max atom move = 1 2.89538e-10 Iterations, force evaluations = 954 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6816 | 2.6816 | 2.6816 | 0.0 | 94.31 Neigh | 0.0041277 | 0.0041277 | 0.0041277 | 0.0 | 0.15 Comm | 0.035532 | 0.035532 | 0.035532 | 0.0 | 1.25 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.03 Other | | 0.1211 | | | 4.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107415 -12.436228 -12.436228 1.9951044 -0.58927081 0.1114246 6.4631593 -12.436228 0 1107500 -12.436251 -12.436251 0.020864181 0.019110043 0.017460988 0.026021512 -12.436251 0 1107600 -12.436251 -12.436251 -0.019513388 -0.035384748 -0.0026323434 -0.020523072 -12.436251 0 1107700 -12.436251 -12.436251 -0.0077814396 -0.001564404 -0.0086585644 -0.01312135 -12.436251 0 1107800 -12.436251 -12.436251 -0.00010890276 5.4051663e-06 -0.00023372625 -9.8387191e-05 -12.436251 0 1107900 -12.436251 -12.436251 -2.8772451e-05 -8.8623358e-05 3.0533681e-05 -2.8227675e-05 -12.436251 0 1108000 -12.436251 -12.436251 -5.9050369e-05 3.847593e-05 -0.00015336792 -6.2259117e-05 -12.436251 0 1108100 -12.436251 -12.436251 -4.3771291e-06 -9.215169e-06 2.347742e-07 -4.1509925e-06 -12.436251 0 1108131 -12.436251 -12.436251 -8.3906066e-08 -1.8941709e-07 4.8727373e-08 -1.1102848e-07 -12.436251 0 Loop time of 1.95587 on 1 procs for 716 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.436227656 -12.4362508703 -12.4362508703 Force two-norm initial, final = 0.0217116 1.77682e-09 Force max component initial, final = 0.0212588 6.23095e-10 Final line search alpha, max atom move = 0.5 3.11548e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8675 | 1.8675 | 1.8675 | 0.0 | 95.48 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 0.75 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 0.88 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.05569 | | | 2.85 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108131 -12.435985 -12.435985 0.46476912 -0.11630084 0.0046120113 1.5059962 -12.435985 0 1108200 -12.435986 -12.435986 0.063766478 0.098543715 0.052276226 0.040479493 -12.435986 0 1108300 -12.435986 -12.435986 -0.0022481278 -0.0030670529 0.0022869867 -0.0059643172 -12.435986 0 1108400 -12.435986 -12.435986 -0.002482058 -0.0031866363 -0.0021617331 -0.0020978047 -12.435986 0 1108444 -12.435986 -12.435986 7.2819691e-05 0.00078434452 -0.00019160627 -0.00037427918 -12.435986 0 Loop time of 0.588227 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4359851609 -12.4359864458 -12.4359864458 Force two-norm initial, final = 0.00505302 3.23899e-06 Force max component initial, final = 0.00495401 2.58018e-06 Final line search alpha, max atom move = 1 2.58018e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55775 | 0.55775 | 0.55775 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071406 | 0.0071406 | 0.0071406 | 0.0 | 1.21 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.05 Other | | 0.02299 | | | 3.91 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108444 -12.436572 -12.436572 -1.0210687 0.34676683 -0.099608626 -3.3103642 -12.436572 0 1108500 -12.436579 -12.436579 -0.02803737 -0.03003606 -0.015131502 -0.038944548 -12.436579 0 1108600 -12.436579 -12.436579 0.013898345 0.017567595 0.020667098 0.0034603422 -12.436579 0 1108700 -12.436579 -12.436579 -0.0014609967 0.00054312026 -0.0060818178 0.0011557075 -12.436579 0 1108800 -12.436579 -12.436579 -1.1353967e-05 -0.00016413573 0.00021979752 -8.972369e-05 -12.436579 0 1108809 -12.436579 -12.436579 6.2777426e-08 2.2492847e-06 -2.9508189e-06 8.8986644e-07 -12.436579 0 Loop time of 0.745422 on 1 procs for 365 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4365724892 -12.4365787938 -12.4365787938 Force two-norm initial, final = 0.0111377 1.0042e-07 Force max component initial, final = 0.0108898 1.96583e-08 Final line search alpha, max atom move = 0.5 9.82915e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70946 | 0.70946 | 0.70946 | 0.0 | 95.18 Neigh | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.12 Comm | 0.0083275 | 0.0083275 | 0.0083275 | 0.0 | 1.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.05 Other | | 0.02636 | | | 3.54 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1108809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108809 -12.437999 -12.437999 -2.4769747 0.77906016 -0.20028424 -8.0097 -12.437999 0 1108900 -12.438037 -12.438037 -0.11485474 0.0023971872 0.12999953 -0.47696095 -12.438037 0 1109000 -12.438037 -12.438037 0.020443311 0.034976156 0.038692633 -0.012338858 -12.438037 0 1109100 -12.438037 -12.438037 0.0029015031 0.0021870096 0.0014806974 0.0050368023 -12.438037 0 1109200 -12.438037 -12.438037 0.0040427393 0.00074573866 0.0029576442 0.008424835 -12.438037 0 1109300 -12.438037 -12.438037 -0.00055320986 -0.0014870578 -0.0024233396 0.0022507678 -12.438037 0 1109400 -12.438037 -12.438037 -0.0013473193 -0.0013982286 -0.0013897721 -0.0012539573 -12.438037 0 1109471 -12.438037 -12.438037 0.00057601782 -0.00064401772 2.7121706e-06 0.002369359 -12.438037 0 Loop time of 1.38154 on 1 procs for 662 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4379994619 -12.4380370972 -12.4380370972 Force two-norm initial, final = 0.0269257 8.11068e-06 Force max component initial, final = 0.0263474 7.79384e-06 Final line search alpha, max atom move = 1 7.79384e-06 Iterations, force evaluations = 662 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3015 | 1.3015 | 1.3015 | 0.0 | 94.21 Neigh | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.13 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 2.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.05 Other | | 0.04983 | | | 3.61 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1109471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109471 -12.440288 -12.440288 -3.9147691 1.1640771 -0.29715024 -12.611234 -12.440288 0 1109500 -12.440372 -12.440372 -0.37121642 1.0283913 -0.36020026 -1.7818403 -12.440372 0 1109600 -12.44038 -12.44038 -0.30428438 -0.60901553 -0.28520558 -0.018632031 -12.44038 0 1109700 -12.440383 -12.440383 0.31185637 0.28329835 0.26570291 0.38656786 -12.440383 0 1109800 -12.440383 -12.440383 0.082516373 0.05106012 0.062275736 0.13421326 -12.440383 0 1109900 -12.440383 -12.440383 0.00091872423 0.0046701359 -0.00060006041 -0.0013139028 -12.440383 0 1110000 -12.440384 -12.440384 0.0042607018 -0.0014570629 0.0084774779 0.0057616904 -12.440384 0 1110100 -12.440384 -12.440384 -0.0026407146 -0.0031557443 -0.0033258303 -0.0014405691 -12.440384 0 1110194 -12.440384 -12.440384 -3.8856823e-06 -1.2637606e-05 -5.5161109e-06 6.4966703e-06 -12.440384 0 Loop time of 1.43244 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4402883066 -12.4403835055 -12.4403835055 Force two-norm initial, final = 0.0423734 1.81154e-07 Force max component initial, final = 0.0414789 4.15573e-08 Final line search alpha, max atom move = 0.5 2.07786e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 94.70 Neigh | 0.0039973 | 0.0039973 | 0.0039973 | 0.0 | 0.28 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 1.24 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.0533 | | | 3.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1110194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110194 -12.443472 -12.443472 -5.3452964 1.4831639 -0.38795499 -17.131098 -12.443472 0 1110200 -12.44359 -12.44359 0.7924153 1.6723303 1.9087629 -1.2038473 -12.44359 0 1110300 -12.44365 -12.44365 0.21128852 0.48852121 -0.10904338 0.25438772 -12.44365 0 1110400 -12.443651 -12.443651 -0.0037426757 -0.092699903 0.12319758 -0.041725706 -12.443651 0 1110500 -12.443651 -12.443651 -0.021687486 -0.015307959 -0.035460668 -0.014293833 -12.443651 0 1110600 -12.443651 -12.443651 0.0031189329 -0.022055831 0.022159629 0.0092530005 -12.443651 0 1110700 -12.443651 -12.443651 0.0050993206 -0.0019830193 0.0017497882 0.015531193 -12.443651 0 1110800 -12.443651 -12.443651 0.0013278345 0.0028139441 -0.00069502346 0.0018645829 -12.443651 0 1110900 -12.443651 -12.443651 -2.9488173e-07 -3.9284862e-07 -3.2923891e-07 -1.6255766e-07 -12.443651 0 Loop time of 1.59861 on 1 procs for 706 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4434719263 -12.4436512318 -12.4436512318 Force two-norm initial, final = 0.0575285 8.67538e-08 Force max component initial, final = 0.0563344 1.99724e-08 Final line search alpha, max atom move = 0.5 9.98622e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5196 | 1.5196 | 1.5196 | 0.0 | 95.06 Neigh | 0.0078995 | 0.0078995 | 0.0078995 | 0.0 | 0.49 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 1.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.04 Other | | 0.05254 | | | 3.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1110900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110900 -12.447595 -12.447595 -6.0954795 2.5810527 -0.33663388 -20.530857 -12.447595 0 1111000 -12.447879 -12.447879 -0.061127895 -0.31618265 -0.43538568 0.56818465 -12.447879 0 1111100 -12.44788 -12.44788 -0.01135084 -0.011727683 -0.016677638 -0.0056472001 -12.44788 0 1111200 -12.44788 -12.44788 -0.0063542187 -0.0060958916 -0.013470854 0.00050408923 -12.44788 0 1111300 -12.44788 -12.44788 0.0089949058 0.0071036665 0.0076652753 0.012215776 -12.44788 0 1111400 -12.44788 -12.44788 -0.0002639141 0.0058038225 -0.0017549452 -0.0048406196 -12.44788 0 1111441 -12.44788 -12.44788 -2.0213393e-05 -1.7824687e-05 9.442238e-05 -0.00013723787 -12.44788 0 Loop time of 1.23774 on 1 procs for 541 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 = -12.4475947072 -12.4478804819 -12.4478804819 Force two-norm initial, final = 0.0692949 9.38421e-07 Force max component initial, final = 0.067497 4.51182e-07 Final line search alpha, max atom move = 1 4.51182e-07 Iterations, force evaluations = 541 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 91.45 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 1.80 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 1.12 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.01287 | 0.01287 | 0.01287 | 0.0 | 1.04 Other | | 0.05684 | | | 4.59 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1111441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111441 -12.452736 -12.452736 -7.53552 2.677529 -0.40526515 -24.878824 -12.452736 0 1111500 -12.453137 -12.453137 -4.0583833 -5.0163172 -2.3547028 -4.80413 -12.453137 0 1111600 -12.453144 -12.453144 -0.14777456 0.59070207 -0.177316 -0.85670974 -12.453144 0 1111700 -12.453145 -12.453145 0.02684186 0.085822175 -0.016766523 0.011469928 -12.453145 0 1111800 -12.453145 -12.453145 0.10105816 0.11431166 0.093787152 0.095075667 -12.453145 0 1111900 -12.453145 -12.453145 0.0043889952 0.0065386136 0.0028097583 0.0038186138 -12.453145 0 1112000 -12.453145 -12.453145 -0.0018150309 0.0064720654 -0.0006856404 -0.011231518 -12.453145 0 1112100 -12.453145 -12.453145 -0.00072948743 -0.00025394227 -0.0012169206 -0.00071759944 -12.453145 0 1112200 -12.453145 -12.453145 -0.00013447605 -0.00011179758 -6.3764532e-05 -0.00022786605 -12.453145 0 1112300 -12.453145 -12.453145 -0.0008364964 -0.00095680779 -0.0010652038 -0.00048747756 -12.453145 0 1112310 -12.453145 -12.453145 -0.00027696981 -3.1646535e-05 -0.00019328069 -0.00060598219 -12.453145 0 Loop time of 1.8862 on 1 procs for 869 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 = -12.4527356603 -12.4531453564 -12.4531453564 Force two-norm initial, final = 0.0837747 2.16231e-06 Force max component initial, final = 0.0817648 1.9916e-06 Final line search alpha, max atom move = 1 1.9916e-06 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7864 | 1.7864 | 1.7864 | 0.0 | 94.71 Neigh | 0.010449 | 0.010449 | 0.010449 | 0.0 | 0.55 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 1.12 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.04 Other | | 0.06722 | | | 3.56 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1112310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112310 -12.458858 -12.458858 -9.5649272 1.7380609 -0.5649606 -29.867882 -12.458858 0 1112400 -12.45943 -12.45943 0.64990804 -0.17665935 1.8562921 0.27009143 -12.45943 0 1112500 -12.459437 -12.459437 0.285995 0.14840251 0.7706015 -0.06101901 -12.459437 0 1112600 -12.459439 -12.459439 -0.011447022 -0.083990777 -0.026825811 0.076475523 -12.459439 0 1112700 -12.45944 -12.45944 -0.045354943 -0.016991364 -0.071426376 -0.047647088 -12.45944 0 1112800 -12.45944 -12.45944 -0.033979655 -0.079160793 -0.044187129 0.021408958 -12.45944 0 1112900 -12.45944 -12.45944 -0.042928296 -0.01022221 -0.070875062 -0.047687616 -12.45944 0 1113000 -12.45944 -12.45944 -0.017930731 -0.015581128 0.00262064 -0.040831705 -12.45944 0 1113100 -12.45944 -12.45944 0.00074486043 0.00025474738 0.001012345 0.00096748886 -12.45944 0 1113200 -12.45944 -12.45944 0.00058164957 0.00099752322 0.00048834219 0.0002590833 -12.45944 0 1113300 -12.45944 -12.45944 4.6180641e-06 4.7773093e-05 -8.3092807e-06 -2.560962e-05 -12.45944 0 1113367 -12.45944 -12.45944 -7.1124293e-10 -1.3293577e-08 2.5730571e-09 8.5867912e-09 -12.45944 0 Loop time of 2.13828 on 1 procs for 1057 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4588575334 -12.4594402144 -12.4594402144 Force two-norm initial, final = 0.100078 3.84856e-09 Force max component initial, final = 0.0981255 7.20995e-10 Final line search alpha, max atom move = 0.5 3.60497e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9972 | 1.9972 | 1.9972 | 0.0 | 93.40 Neigh | 0.018387 | 0.018387 | 0.018387 | 0.0 | 0.86 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 1.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.05 Other | | 0.07939 | | | 3.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1113367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113367 -12.466005 -12.466005 -10.514054 2.1375846 -0.32871459 -33.351031 -12.466005 0 1113400 -12.466694 -12.466694 1.6548482 2.4767431 5.8876626 -3.3998613 -12.466694 0 1113500 -12.466769 -12.466769 0.58013828 0.55526303 0.12492557 1.0602262 -12.466769 0 1113600 -12.466771 -12.466771 -0.0074999226 -0.0096633 -0.033298704 0.020462237 -12.466771 0 1113700 -12.466771 -12.466771 -0.070282834 -0.062143911 -0.016881172 -0.13182342 -12.466771 0 1113800 -12.466771 -12.466771 -0.0018509932 -0.0073331308 -0.038750863 0.040531014 -12.466771 0 1113900 -12.466771 -12.466771 -0.00035284725 0.00093291557 -0.00044595667 -0.0015455006 -12.466771 0 1114000 -12.466771 -12.466771 0.00070137784 0.00089014828 0.00044801982 0.00076596541 -12.466771 0 1114100 -12.466771 -12.466771 0.0011054597 0.001898263 0.00068098648 0.00073712976 -12.466771 0 1114200 -12.466771 -12.466771 3.8821626e-06 2.0866166e-06 5.039904e-06 4.5199674e-06 -12.466771 0 1114255 -12.466771 -12.466771 1.2670908e-06 4.0080727e-07 1.754944e-06 1.645521e-06 -12.466771 0 Loop time of 1.85467 on 1 procs for 888 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 = -12.4660054482 -12.4667708205 -12.4667708205 Force two-norm initial, final = 0.11177 8.15008e-09 Force max component initial, final = 0.109519 5.76028e-09 Final line search alpha, max atom move = 1 5.76028e-09 Iterations, force evaluations = 888 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7492 | 1.7492 | 1.7492 | 0.0 | 94.32 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 0.77 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 1.18 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.06827 | | | 3.68 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114255 -12.474226 -12.474226 -11.698045 1.0260306 -0.40067382 -35.719492 -12.474226 0 1114300 -12.47505 -12.47505 3.2573302 2.6728966 2.2700474 4.8290468 -12.47505 0 1114400 -12.475118 -12.475118 -0.047071174 -0.064867629 -0.032538508 -0.043807385 -12.475118 0 1114500 -12.475118 -12.475118 0.033828539 0.037275704 0.043614009 0.020595904 -12.475118 0 1114600 -12.475118 -12.475118 0.00775847 0.010899167 0.0069072351 0.0054690074 -12.475118 0 1114700 -12.475118 -12.475118 -0.0037369636 -0.0039093237 -0.0041094285 -0.0031921386 -12.475118 0 1114800 -12.475118 -12.475118 -0.0054738484 -0.0056117308 -0.0060897302 -0.0047200842 -12.475118 0 1114900 -12.475118 -12.475118 -0.0013866449 -0.0016783695 -0.0017927695 -0.00068879574 -12.475118 0 1115000 -12.475118 -12.475118 0.00012018183 -1.9659432e-05 0.00076272333 -0.00038251839 -12.475118 0 1115074 -12.475118 -12.475118 1.5705221e-05 -0.0002527463 -0.00011841743 0.0004182794 -12.475118 0 Loop time of 1.83511 on 1 procs for 819 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 = -12.4742262563 -12.4751178598 -12.4751178598 Force two-norm initial, final = 0.119598 1.65797e-06 Force max component initial, final = 0.117237 1.37291e-06 Final line search alpha, max atom move = 1 1.37291e-06 Iterations, force evaluations = 819 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 93.46 Neigh | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.99 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 1.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.04 Other | | 0.07981 | | | 4.35 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1115074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115074 -12.483171 -12.483171 -13.445006 -0.95631516 -0.25973706 -39.118965 -12.483171 0 1115100 -12.484135 -12.484135 -0.52161017 -2.3485107 -0.25302058 1.0367008 -12.484135 0 1115200 -12.484211 -12.484211 -0.18624383 -0.36277055 -0.40574291 0.20978198 -12.484211 0 1115300 -12.484213 -12.484213 0.00041603449 0.0071599109 -0.0030021414 -0.002909666 -12.484213 0 1115400 -12.484213 -12.484213 -0.0033725505 -0.004758946 -8.3438009e-05 -0.0052752676 -12.484213 0 1115500 -12.484213 -12.484213 -0.0026453028 0.00095335351 -0.0074215673 -0.0014676946 -12.484213 0 1115600 -12.484213 -12.484213 0.0025727656 0.0053177728 -0.0043601512 0.0067606752 -12.484213 0 1115700 -12.484213 -12.484213 -0.00025633046 0.0017916802 -0.0023213457 -0.00023932585 -12.484213 0 1115800 -12.484213 -12.484213 0.00097468303 0.001936013 0.00038324831 0.0006047878 -12.484213 0 1115900 -12.484213 -12.484213 -0.00018667899 -2.7572836e-05 -0.00027262643 -0.00025983769 -12.484213 0 1116000 -12.484213 -12.484213 3.6546527e-06 1.3012378e-05 -1.4327985e-05 1.2279566e-05 -12.484213 0 1116100 -12.484213 -12.484213 3.3294173e-05 3.5502041e-05 4.8076331e-05 1.6304148e-05 -12.484213 0 1116200 -12.484213 -12.484213 -7.5279981e-07 -5.9692255e-07 -1.2534143e-06 -4.0806254e-07 -12.484213 0 1116300 -12.484213 -12.484213 -1.4164865e-09 1.7912425e-08 -1.3753527e-09 -2.0786532e-08 -12.484213 0 1116311 -12.484213 -12.484213 -4.1164583e-08 -4.7328256e-08 -4.8043257e-08 -2.8122236e-08 -12.484213 0 Loop time of 3.7038 on 1 procs for 1237 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 = -12.4831712303 -12.4842128219 -12.4842128219 Force two-norm initial, final = 0.130771 2.39699e-10 Force max component initial, final = 0.128326 1.57518e-10 Final line search alpha, max atom move = 1 1.57518e-10 Iterations, force evaluations = 1237 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4932 | 3.4932 | 3.4932 | 0.0 | 94.31 Neigh | 0.046235 | 0.046235 | 0.046235 | 0.0 | 1.25 Comm | 0.046195 | 0.046195 | 0.046195 | 0.0 | 1.25 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.03 Other | | 0.1167 | | | 3.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1116311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116311 -12.492491 -12.492491 -13.227078 -2.0726572 0.32629231 -37.934868 -12.492491 0 1116400 -12.493487 -12.493487 0.028770616 0.57388159 -0.17479874 -0.31277101 -12.493487 0 1116500 -12.493502 -12.493502 0.37360343 0.39832309 0.71664005 0.0058471425 -12.493502 0 1116600 -12.493503 -12.493503 0.018715748 -0.12568421 0.34969682 -0.16786537 -12.493503 0 1116700 -12.493503 -12.493503 -0.0025630473 0.0073607666 -0.025257939 0.010208031 -12.493503 0 1116800 -12.493503 -12.493503 0.018677605 0.0040458124 0.0183914 0.033595602 -12.493503 0 1116900 -12.493503 -12.493503 0.012754073 0.029502041 -0.00050124638 0.0092614239 -12.493503 0 1117000 -12.493503 -12.493503 0.00039979827 -0.012195154 0.014836315 -0.0014417665 -12.493503 0 1117100 -12.493503 -12.493503 0.0036837663 0.0019066505 0.00071192839 0.0084327199 -12.493503 0 1117200 -12.493503 -12.493503 -0.00057428248 -0.0033352126 -0.0021258115 0.0037381766 -12.493503 0 1117300 -12.493503 -12.493503 -0.00098297515 -0.001322789 -0.0011203516 -0.00050578486 -12.493503 0 1117366 -12.493503 -12.493503 8.259224e-06 1.4161323e-05 1.8799451e-05 -8.1831023e-06 -12.493503 0 Loop time of 2.66505 on 1 procs for 1055 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4924906553 -12.4935033793 -12.4935033793 Force two-norm initial, final = 0.127047 3.27783e-07 Force max component initial, final = 0.124368 7.17209e-08 Final line search alpha, max atom move = 0.5 3.58604e-08 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 93.65 Neigh | 0.021129 | 0.021129 | 0.021129 | 0.0 | 0.79 Comm | 0.027399 | 0.027399 | 0.027399 | 0.0 | 1.03 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.04 Other | | 0.1193 | | | 4.48 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1117366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117366 -12.501203 -12.501203 -11.511778 -1.9754661 1.452081 -34.011949 -12.501203 0 1117400 -12.50196 -12.50196 0.4253874 -1.9629152 -4.4219258 7.6610032 -12.50196 0 1117500 -12.502019 -12.502019 0.40725986 0.37495526 0.41888302 0.42794129 -12.502019 0 1117600 -12.502022 -12.502022 0.037163954 0.08709967 0.037659847 -0.013267654 -12.502022 0 1117700 -12.502022 -12.502022 0.083726996 0.060018488 0.091520564 0.099641937 -12.502022 0 1117800 -12.502023 -12.502023 -0.0079818857 -0.029954879 0.029848051 -0.023838829 -12.502023 0 1117900 -12.502023 -12.502023 0.025965932 -0.026026334 0.059870367 0.044053763 -12.502023 0 1118000 -12.502023 -12.502023 -0.00046995575 -0.0026612444 0.0075383077 -0.0062869305 -12.502023 0 1118100 -12.502023 -12.502023 -0.00051917314 -0.00019278851 -0.00023251058 -0.0011322203 -12.502023 0 1118200 -12.502023 -12.502023 -0.00031545612 -0.0003771028 -0.00029202511 -0.00027724044 -12.502023 0 1118300 -12.502023 -12.502023 -6.2320409e-05 -9.7840213e-05 -0.0001153495 2.6228487e-05 -12.502023 0 1118400 -12.502023 -12.502023 -4.8621344e-07 -5.4619688e-06 -8.5290792e-06 1.2532408e-05 -12.502023 0 1118423 -12.502023 -12.502023 5.1965424e-10 3.1496395e-07 -3.1811353e-07 4.7085484e-09 -12.502023 0 Loop time of 2.24416 on 1 procs for 1057 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5012027787 -12.5020226366 -12.5020226366 Force two-norm initial, final = 0.114035 8.62118e-09 Force max component initial, final = 0.111446 1.65163e-09 Final line search alpha, max atom move = 0.5 8.25815e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1119 | 2.1119 | 2.1119 | 0.0 | 94.11 Neigh | 0.019637 | 0.019637 | 0.019637 | 0.0 | 0.88 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 1.20 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.05 Other | | 0.08442 | | | 3.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1118423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118423 -12.508144 -12.508144 -9.3338804 -4.3983354 2.6959564 -26.299262 -12.508144 0 1118500 -12.508619 -12.508619 -0.88195218 1.5466588 1.4093282 -5.6018436 -12.508619 0 1118600 -12.50863 -12.50863 0.12712088 0.031642126 0.26854322 0.081177283 -12.50863 0 1118700 -12.508631 -12.508631 0.0025320653 -0.021400071 0.021613953 0.0073823141 -12.508631 0 1118800 -12.508631 -12.508631 -3.689261e-06 0.00014104755 0.00061010795 -0.00076222329 -12.508631 0 1118900 -12.508631 -12.508631 1.9750358e-05 0.00017468156 -0.00024715807 0.00013172758 -12.508631 0 1119000 -12.508631 -12.508631 -9.4897867e-07 -1.3260548e-05 -6.5580862e-06 1.6971698e-05 -12.508631 0 1119100 -12.508631 -12.508631 7.5850717e-08 7.7845851e-08 2.5028304e-07 -1.0057674e-07 -12.508631 0 1119200 -12.508631 -12.508631 -4.9975813e-09 4.4035446e-09 1.9760976e-09 -2.1372386e-08 -12.508631 0 1119245 -12.508631 -12.508631 5.9460794e-11 -5.4305308e-09 -8.7018379e-09 1.4310751e-08 -12.508631 0 Loop time of 1.93411 on 1 procs for 822 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 = -12.508144451 -12.5086305159 -12.5086305159 Force two-norm initial, final = 0.089576 5.81471e-11 Force max component initial, final = 0.0861347 4.6874e-11 Final line search alpha, max atom move = 1 4.6874e-11 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8068 | 1.8068 | 1.8068 | 0.0 | 93.42 Neigh | 0.016089 | 0.016089 | 0.016089 | 0.0 | 0.83 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 1.76 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.07623 | | | 3.94 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1119245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119245 -12.512085 -12.512085 -5.2743166 -5.8434055 4.4145439 -14.394088 -12.512085 0 1119300 -12.512236 -12.512236 -0.10992341 -0.090862329 -0.154048 -0.084859896 -12.512236 0 1119400 -12.512239 -12.512239 -0.046177049 0.063544262 -0.057060427 -0.14501498 -12.512239 0 1119500 -12.512239 -12.512239 -0.077924778 -0.05119795 -0.079022921 -0.10355346 -12.512239 0 1119600 -12.51224 -12.51224 -0.11268288 -0.12609081 -0.11538129 -0.096576532 -12.51224 0 1119700 -12.512242 -12.512242 -0.011152515 0.0053475081 -0.065478991 0.026673937 -12.512242 0 1119800 -12.512242 -12.512242 -0.00055657812 -0.0040817441 0.0011480324 0.0012639773 -12.512242 0 1119900 -12.512242 -12.512242 -0.00069552736 0.0015773404 -0.0048479742 0.0011840517 -12.512242 0 1120000 -12.512242 -12.512242 0.00010842003 6.5829361e-05 -0.0001059471 0.00036537784 -12.512242 0 1120011 -12.512242 -12.512242 -2.5375295e-05 -6.1138083e-05 -4.0351464e-05 2.5363663e-05 -12.512242 0 Loop time of 1.79507 on 1 procs for 766 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 = -12.5120847902 -12.5122418114 -12.5122418114 Force two-norm initial, final = 0.0537911 3.02198e-07 Force max component initial, final = 0.0471268 2.00137e-07 Final line search alpha, max atom move = 1 2.00137e-07 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7029 | 1.7029 | 1.7029 | 0.0 | 94.86 Neigh | 0.0097907 | 0.0097907 | 0.0097907 | 0.0 | 0.55 Comm | 0.019513 | 0.019513 | 0.019513 | 0.0 | 1.09 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.05 Other | | 0.0619 | | | 3.45 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1120011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120011 -12.512417 -12.512417 -0.3490082 -6.8187247 6.1428756 -0.37117558 -12.512417 0 1120100 -12.512421 -12.512421 0.0066155712 -0.00062768925 0.0050178387 0.015456564 -12.512421 0 1120200 -12.512421 -12.512421 -0.001096552 0.0011029481 -0.0061399447 0.0017473407 -12.512421 0 1120300 -12.512421 -12.512421 -0.0032025895 -0.0012097042 -0.0066018873 -0.001796177 -12.512421 0 1120400 -12.512421 -12.512421 -0.0013130854 -0.0021715516 -0.0011853931 -0.00058231165 -12.512421 0 1120490 -12.512421 -12.512421 -4.0909841e-05 -4.2891939e-05 -0.00010344661 2.3609022e-05 -12.512421 0 Loop time of 1.11333 on 1 procs for 479 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 = -12.512417302 -12.5124207202 -12.5124207202 Force two-norm initial, final = 0.0300671 4.31147e-07 Force max component initial, final = 0.0223199 3.38559e-07 Final line search alpha, max atom move = 1 3.38559e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011724 | 0.011724 | 0.011724 | 0.0 | 1.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.04032 | | | 3.62 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1120490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120490 -12.509548 -12.509548 4.2253697 -7.0920046 7.3221936 12.44592 -12.509548 0 1120500 -12.509619 -12.509619 -0.64254191 -1.4044753 0.89220876 -1.4153592 -12.509619 0 1120600 -12.509649 -12.509649 -0.033088789 -0.039712454 -0.028654137 -0.030899777 -12.509649 0 1120700 -12.509649 -12.509649 -0.0033102402 0.012039888 -0.019328754 -0.0026418549 -12.509649 0 1120800 -12.509649 -12.509649 0.00044058883 -0.001292857 0.0020958446 0.00051877892 -12.509649 0 1120897 -12.509649 -12.509649 -7.7760076e-05 -8.0298942e-05 -0.00012224707 -3.0734217e-05 -12.509649 0 Loop time of 0.884462 on 1 procs for 407 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 = -12.5095477077 -12.5096488106 -12.5096488106 Force two-norm initial, final = 0.0533597 5.97641e-07 Force max component initial, final = 0.0407391 4.00143e-07 Final line search alpha, max atom move = 0.5 2.00072e-07 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83204 | 0.83204 | 0.83204 | 0.0 | 94.07 Neigh | 0.0070693 | 0.0070693 | 0.0070693 | 0.0 | 0.80 Comm | 0.010738 | 0.010738 | 0.010738 | 0.0 | 1.21 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.03409 | | | 3.85 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1120897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120897 -12.504724 -12.504724 7.7006563 -5.9137053 7.7017797 21.313894 -12.504724 0 1120900 -12.504768 -12.504768 -16.052762 -3.197794 -21.834501 -23.125992 -12.504768 0 1121000 -12.505024 -12.505024 0.36805947 0.52706047 0.77105194 -0.19393399 -12.505024 0 1121100 -12.505025 -12.505025 0.00065403896 -0.00051936502 -0.010137497 0.012618979 -12.505025 0 1121200 -12.505025 -12.505025 0.00068683051 -0.00097498258 0.0039669924 -0.00093151825 -12.505025 0 1121285 -12.505025 -12.505025 0.0012179747 0.0010716902 0.0004927877 0.0020894461 -12.505025 0 Loop time of 0.941642 on 1 procs for 388 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 = -12.5047241834 -12.5050252213 -12.5050252213 Force two-norm initial, final = 0.0780678 8.53625e-06 Force max component initial, final = 0.0697762 6.83984e-06 Final line search alpha, max atom move = 1 6.83984e-06 Iterations, force evaluations = 388 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88814 | 0.88814 | 0.88814 | 0.0 | 94.32 Neigh | 0.0092425 | 0.0092425 | 0.0092425 | 0.0 | 0.98 Comm | 0.010668 | 0.010668 | 0.010668 | 0.0 | 1.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.04 Other | | 0.0331 | | | 3.52 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1121285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121285 -12.499259 -12.499259 8.7354584 -6.1455946 7.2965341 25.055436 -12.499259 0 1121300 -12.499558 -12.499558 -0.50164978 -0.79331064 -0.61789848 -0.093740206 -12.499558 0 1121400 -12.499615 -12.499615 -0.33014392 0.01889013 -0.96411528 -0.045206619 -12.499615 0 1121500 -12.499622 -12.499622 0.27169517 0.36369065 -0.1216345 0.57302935 -12.499622 0 1121600 -12.499624 -12.499624 -0.048926106 0.20747603 -0.08703897 -0.26721538 -12.499624 0 1121700 -12.499629 -12.499629 0.20801213 0.22176033 0.23214662 0.17012945 -12.499629 0 1121800 -12.499629 -12.499629 0.0034857825 0.0082410907 0.0071755077 -0.0049592508 -12.499629 0 1121900 -12.499629 -12.499629 0.0026631248 0.018586776 0.015359543 -0.025956945 -12.499629 0 1122000 -12.499629 -12.499629 5.3650026e-05 0.00016390027 0.00046523221 -0.0004681824 -12.499629 0 1122100 -12.499629 -12.499629 -1.2390881e-06 -6.9759419e-06 1.0742509e-05 -7.4838309e-06 -12.499629 0 1122141 -12.499629 -12.499629 -1.0222635e-05 -2.4257642e-05 3.7343671e-06 -1.0144631e-05 -12.499629 0 Loop time of 2.36858 on 1 procs for 856 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4992589138 -12.4996288083 -12.4996288083 Force two-norm initial, final = 0.0894452 9.20798e-08 Force max component initial, final = 0.0820483 7.94717e-08 Final line search alpha, max atom move = 1 7.94717e-08 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.247 | 2.247 | 2.247 | 0.0 | 94.87 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.82 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 1.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.04 Other | | 0.0768 | | | 3.24 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1122141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122141 -12.49387 -12.49387 8.7986315 -5.2884077 6.4707625 25.21354 -12.49387 0 1122200 -12.494231 -12.494231 0.2025188 0.92521702 0.19696728 -0.5146279 -12.494231 0 1122300 -12.494238 -12.494238 0.0029981285 0.026638119 0.021075671 -0.038719405 -12.494238 0 1122400 -12.494238 -12.494238 0.048970328 0.032795681 0.023053593 0.091061708 -12.494238 0 1122500 -12.494238 -12.494238 0.00017832829 0.025526507 0.011870008 -0.03686153 -12.494238 0 1122600 -12.494238 -12.494238 0.0044486262 0.0044336825 7.493856e-05 0.0088372574 -12.494238 0 1122700 -12.494238 -12.494238 0.0040268335 0.0032083189 0.011179811 -0.0023076296 -12.494238 0 1122800 -12.494238 -12.494238 0.00047187775 0.00099520862 -0.00070354461 0.0011239692 -12.494238 0 1122900 -12.494238 -12.494238 -4.5243763e-05 3.8458501e-05 -0.00010976353 -6.4426262e-05 -12.494238 0 1122952 -12.494238 -12.494238 5.4010575e-05 8.2015665e-05 5.1846774e-05 2.8169287e-05 -12.494238 0 Loop time of 1.88348 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4938703208 -12.4942382037 -12.4942382037 Force two-norm initial, final = 0.0886647 3.31699e-07 Force max component initial, final = 0.08259 2.68765e-07 Final line search alpha, max atom move = 1 2.68765e-07 Iterations, force evaluations = 811 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7794 | 1.7794 | 1.7794 | 0.0 | 94.47 Neigh | 0.0082998 | 0.0082998 | 0.0082998 | 0.0 | 0.44 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 1.16 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.07283 | | | 3.87 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1122952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122952 -12.489066 -12.489066 7.9602018 -4.3508823 5.4099522 22.821535 -12.489066 0 1123000 -12.489357 -12.489357 0.056672342 0.084890097 0.061766866 0.023360063 -12.489357 0 1123100 -12.489366 -12.489366 -0.1016889 -0.014248711 -0.0058474715 -0.28497053 -12.489366 0 1123200 -12.489366 -12.489366 -0.11760343 -0.11387344 -0.043695778 -0.19524108 -12.489366 0 1123300 -12.489366 -12.489366 0.0049839481 -0.0040674213 0.0083831564 0.010636109 -12.489366 0 1123380 -12.489366 -12.489366 0.00084362039 0.0015712337 7.6914268e-05 0.00088271324 -12.489366 0 Loop time of 1.02656 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4890664835 -12.4893657916 -12.4893657916 Force two-norm initial, final = 0.0796435 6.03025e-06 Force max component initial, final = 0.0747771 5.15018e-06 Final line search alpha, max atom move = 1 5.15018e-06 Iterations, force evaluations = 428 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96452 | 0.96452 | 0.96452 | 0.0 | 93.96 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 1.00 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 1.18 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.04 Other | | 0.03912 | | | 3.81 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 21 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 : 1123380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123380 -12.485121 -12.485121 6.2497607 -3.9980829 3.9390216 18.808343 -12.485121 0 1123400 -12.485301 -12.485301 1.7765931 3.001366 0.054230235 2.2741832 -12.485301 0 1123500 -12.485324 -12.485324 0.087912473 0.14132855 0.073018978 0.049389891 -12.485324 0 1123600 -12.485325 -12.485325 -0.052944017 -0.054058538 -0.055738844 -0.049034669 -12.485325 0 1123700 -12.485325 -12.485325 -0.014695083 -0.012444642 -0.043177441 0.011536833 -12.485325 0 1123800 -12.485325 -12.485325 -0.00045932703 0.0026091053 -0.00089471382 -0.0030923725 -12.485325 0 1123900 -12.485325 -12.485325 5.1738719e-05 0.00088168313 0.00018537237 -0.00091183934 -12.485325 0 1124000 -12.485325 -12.485325 3.9947632e-05 0.00031277819 0.00017501894 -0.00036795424 -12.485325 0 1124091 -12.485325 -12.485325 6.5597821e-07 -1.1295045e-06 3.2096893e-06 -1.122502e-07 -12.485325 0 Loop time of 1.59082 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4851212646 -12.4853247539 -12.4853247539 Force two-norm initial, final = 0.0655335 2.2212e-08 Force max component initial, final = 0.0616447 1.05219e-08 Final line search alpha, max atom move = 0.5 5.26093e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 94.44 Neigh | 0.0082617 | 0.0082617 | 0.0082617 | 0.0 | 0.52 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 1.17 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.06061 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1124091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124091 -12.48213 -12.48213 5.3097614 -2.030623 3.5472563 14.412651 -12.48213 0 1124100 -12.482211 -12.482211 2.0009561 3.6761759 0.40160242 1.9250898 -12.482211 0 1124200 -12.48225 -12.48225 -0.013101722 -0.0051176607 -0.025596436 -0.0085910703 -12.48225 0 1124300 -12.48225 -12.48225 -0.019466906 -0.051073072 0.0012332731 -0.008560919 -12.48225 0 1124400 -12.48225 -12.48225 -0.024574079 -0.011271283 -0.043079248 -0.019371706 -12.48225 0 1124500 -12.48225 -12.48225 -0.0061865126 -0.0029668216 -0.015817969 0.00022525259 -12.48225 0 1124600 -12.48225 -12.48225 -0.00089921015 -0.012465341 -0.0011036187 0.010871329 -12.48225 0 1124700 -12.48225 -12.48225 0.0020627102 -0.0006819473 0.00069875994 0.006171318 -12.48225 0 1124800 -12.48225 -12.48225 -0.0021383692 0.0013650148 -0.00025705238 -0.0075230701 -12.48225 0 1124900 -12.48225 -12.48225 -0.00019467532 -0.00038715188 -0.00030904998 0.0001121759 -12.48225 0 1125000 -12.48225 -12.48225 0.0003924984 0.00019460873 0.00029454838 0.0006883381 -12.48225 0 1125100 -12.48225 -12.48225 1.0213174e-05 3.9986628e-05 2.571983e-05 -3.5066935e-05 -12.48225 0 1125150 -12.48225 -12.48225 1.5066664e-07 1.5657164e-07 1.4908839e-07 1.4633988e-07 -12.48225 0 Loop time of 2.65053 on 1 procs for 1059 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4821295287 -12.4822495946 -12.4822495946 Force two-norm initial, final = 0.0500225 1.57296e-09 Force max component initial, final = 0.0472484 5.13398e-10 Final line search alpha, max atom move = 0.5 2.56699e-10 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5116 | 2.5116 | 2.5116 | 0.0 | 94.76 Neigh | 0.0047166 | 0.0047166 | 0.0047166 | 0.0 | 0.18 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 1.08 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.04 Other | | 0.1042 | | | 3.93 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1125150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125150 -12.480172 -12.480172 3.2260755 -1.5691773 1.9744334 9.2729704 -12.480172 0 1125200 -12.480219 -12.480219 0.24038999 0.29324085 0.30595859 0.12197053 -12.480219 0 1125300 -12.480222 -12.480222 -0.003189343 0.004602733 -0.044509011 0.030338249 -12.480222 0 1125400 -12.480222 -12.480222 -0.0057639035 0.034336735 -0.044525773 -0.0071026719 -12.480222 0 1125500 -12.480222 -12.480222 0.0010764517 0.0008484777 0.0064899208 -0.0041090435 -12.480222 0 1125600 -12.480222 -12.480222 0.010257781 0.010972074 0.012710147 0.0070911215 -12.480222 0 1125700 -12.480222 -12.480222 0.00079399098 -0.0016764901 -0.00041521894 0.004473682 -12.480222 0 1125800 -12.480222 -12.480222 -0.0042831333 -0.0058952755 -0.0049203155 -0.0020338089 -12.480222 0 1125882 -12.480222 -12.480222 0.00059547173 0.00065301011 0.00078295595 0.00035044914 -12.480222 0 Loop time of 1.86203 on 1 procs for 732 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 = -12.4801720469 -12.4802221388 -12.4802221388 Force two-norm initial, final = 0.0320878 3.86371e-06 Force max component initial, final = 0.0304051 2.56751e-06 Final line search alpha, max atom move = 1 2.56751e-06 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 94.20 Neigh | 0.0049279 | 0.0049279 | 0.0049279 | 0.0 | 0.26 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 1.06 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.08242 | | | 4.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1125882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125882 -12.479299 -12.479299 1.096326 -0.61929553 -0.079452384 3.9877259 -12.479299 0 1125900 -12.479308 -12.479308 0.089018375 0.20500639 0.019139313 0.042909419 -12.479308 0 1126000 -12.479309 -12.479309 0.03241694 0.054584515 0.045119338 -0.0024530335 -12.479309 0 1126100 -12.479309 -12.479309 0.0094172828 0.0069070524 0.0083379195 0.013006877 -12.479309 0 1126200 -12.479309 -12.479309 0.00083715036 -0.0009512178 -0.00090040277 0.0043630717 -12.479309 0 1126264 -12.479309 -12.479309 1.7864886e-06 -7.1303107e-05 -6.9610028e-05 0.0001462726 -12.479309 0 Loop time of 0.953048 on 1 procs for 382 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4792992122 -12.4793086105 -12.4793086105 Force two-norm initial, final = 0.013489 1.09451e-06 Force max component initial, final = 0.0130769 4.79664e-07 Final line search alpha, max atom move = 0.5 2.39832e-07 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90592 | 0.90592 | 0.90592 | 0.0 | 95.06 Neigh | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.18 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 1.09 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.04 Other | | 0.03457 | | | 3.63 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1126264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126264 -12.479493 -12.479493 -0.32047163 0.18722939 -0.18143082 -0.96721345 -12.479493 0 1126300 -12.479493 -12.479493 -0.0015534054 0.099849632 -0.14762237 0.043112519 -12.479493 0 1126400 -12.479493 -12.479493 -0.01023454 -0.0093409829 -0.011148032 -0.010214604 -12.479493 0 1126500 -12.479493 -12.479493 0.0002122556 -0.0021184763 0.0044761029 -0.0017208598 -12.479493 0 1126600 -12.479493 -12.479493 9.4860399e-05 0.00018846709 -8.2481282e-05 0.00017859539 -12.479493 0 1126619 -12.479493 -12.479493 1.1985894e-08 -2.1732768e-08 4.9652414e-08 8.0380356e-09 -12.479493 0 Loop time of 0.876204 on 1 procs for 355 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4794928776 -12.4794934494 -12.4794934494 Force two-norm initial, final = 0.00334655 6.17548e-08 Force max component initial, final = 0.00317192 1.47449e-08 Final line search alpha, max atom move = 0.5 7.37245e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83523 | 0.83523 | 0.83523 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093532 | 0.0093532 | 0.0093532 | 0.0 | 1.07 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.03115 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1126619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126619 -12.480719 -12.480719 -1.6675601 1.1649982 -0.43397049 -5.7337081 -12.480719 0 1126700 -12.480739 -12.480739 -0.053789639 -0.031222048 -0.07877473 -0.051372139 -12.480739 0 1126800 -12.48074 -12.48074 -0.0017174922 0.0033571067 0.0020859858 -0.010595569 -12.48074 0 1126900 -12.48074 -12.48074 0.0045758006 0.0035856095 0.0053241613 0.0048176312 -12.48074 0 1127000 -12.48074 -12.48074 -0.00010191554 0.00027521501 -0.00016098552 -0.0004199761 -12.48074 0 1127100 -12.48074 -12.48074 -5.1384658e-05 -0.00011108079 -0.00016572681 0.00012265363 -12.48074 0 1127142 -12.48074 -12.48074 -1.5003431e-05 -8.2197131e-06 -3.1192063e-05 -5.5985164e-06 -12.48074 0 Loop time of 1.21949 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 = -12.4807192411 -12.4807396063 -12.4807396063 Force two-norm initial, final = 0.0196064 1.29134e-07 Force max component initial, final = 0.0188031 1.02284e-07 Final line search alpha, max atom move = 1 1.02284e-07 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 94.74 Neigh | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.14 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 1.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.04 Other | | 0.04764 | | | 3.91 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1127142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127142 -12.482962 -12.482962 -3.9512011 1.3987758 -2.6124212 -10.639958 -12.482962 0 1127200 -12.483031 -12.483031 -0.61283314 -0.010063045 -0.41771499 -1.4107214 -12.483031 0 1127300 -12.483033 -12.483033 -0.018100582 0.048767718 -0.065851179 -0.037218287 -12.483033 0 1127400 -12.483034 -12.483034 0.053139745 0.029005664 0.043855141 0.086558429 -12.483034 0 1127500 -12.483034 -12.483034 -0.0041744868 -0.0074609642 -0.0078837169 0.0028212205 -12.483034 0 1127600 -12.483034 -12.483034 0.019197785 0.036304949 -0.009918556 0.031206963 -12.483034 0 1127700 -12.483034 -12.483034 -0.0033034584 -0.0048261513 0.0040721987 -0.0091564225 -12.483034 0 1127800 -12.483034 -12.483034 0.0014524523 2.1419815e-05 0.0028009354 0.0015350017 -12.483034 0 1127900 -12.483034 -12.483034 -0.0004638895 -0.00031721091 -0.0006454858 -0.00042897178 -12.483034 0 1128000 -12.483034 -12.483034 -3.0120102e-05 -1.9411682e-05 -3.217827e-05 -3.8770353e-05 -12.483034 0 1128100 -12.483034 -12.483034 -6.1666214e-06 -1.5201451e-05 8.6485993e-07 -4.1632728e-06 -12.483034 0 1128199 -12.483034 -12.483034 -1.9699808e-09 -5.8816325e-07 -2.0373571e-07 7.8598902e-07 -12.483034 0 Loop time of 2.44231 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4829621992 -12.4830336587 -12.4830336587 Force two-norm initial, final = 0.036891 1.09126e-08 Force max component initial, final = 0.0348903 2.5774e-09 Final line search alpha, max atom move = 0.5 1.2887e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3142 | 2.3142 | 2.3142 | 0.0 | 94.75 Neigh | 0.0046318 | 0.0046318 | 0.0046318 | 0.0 | 0.19 Comm | 0.029177 | 0.029177 | 0.029177 | 0.0 | 1.19 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.05 Other | | 0.09294 | | | 3.81 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128199 -12.486207 -12.486207 -5.1075008 2.6379719 -3.1572232 -14.803251 -12.486207 0 1128200 -12.486213 -12.486213 2.146007 4.3618853 2.1574763 -0.081340553 -12.486213 0 1128300 -12.486345 -12.486345 -0.087080363 0.065649502 0.34054445 -0.66743504 -12.486345 0 1128400 -12.486348 -12.486348 -0.030198258 -0.16032298 0.13178579 -0.062057586 -12.486348 0 1128500 -12.486348 -12.486348 0.034043279 0.0044956829 0.099236796 -0.0016026411 -12.486348 0 1128600 -12.486348 -12.486348 -0.0054135953 0.035661708 -0.013778485 -0.038124009 -12.486348 0 1128700 -12.486348 -12.486348 -0.002430275 0.026743296 -0.029387865 -0.0046462554 -12.486348 0 1128800 -12.486348 -12.486348 -0.00059459651 0.00026948099 -0.0013593198 -0.00069395067 -12.486348 0 1128900 -12.486348 -12.486348 -3.8909037e-05 2.2617879e-05 -0.00014276743 3.4224433e-06 -12.486348 0 1128989 -12.486348 -12.486348 8.8776559e-06 -5.3141451e-06 4.910252e-05 -1.7155407e-05 -12.486348 0 Loop time of 1.86302 on 1 procs for 790 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 = -12.4862070389 -12.4863482101 -12.4863482101 Force two-norm initial, final = 0.0513185 1.73378e-07 Force max component initial, final = 0.0485349 1.60962e-07 Final line search alpha, max atom move = 1 1.60962e-07 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7619 | 1.7619 | 1.7619 | 0.0 | 94.57 Neigh | 0.0074661 | 0.0074661 | 0.0074661 | 0.0 | 0.40 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 1.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.07038 | | | 3.78 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1128989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128989 -12.490393 -12.490393 -5.4016382 4.8203683 -3.5695394 -17.455744 -12.490393 0 1129000 -12.490564 -12.490564 -4.0791749 -2.9328443 -10.484905 1.1802242 -12.490564 0 1129100 -12.490601 -12.490601 -0.0099369383 0.16610845 0.023094047 -0.21901331 -12.490601 0 1129200 -12.490602 -12.490602 0.096341948 0.091878719 0.23421654 -0.037069415 -12.490602 0 1129300 -12.490602 -12.490602 -0.056516358 0.20868594 -0.070080603 -0.30815441 -12.490602 0 1129400 -12.490604 -12.490604 -0.00086390364 -0.0013116574 0.00068045449 -0.001960508 -12.490604 0 1129500 -12.490604 -12.490604 -0.00067511852 -0.00034229967 -0.0010669814 -0.00061607452 -12.490604 0 1129600 -12.490604 -12.490604 -0.00029816403 -0.00038828494 -0.00028210546 -0.00022410171 -12.490604 0 1129700 -12.490604 -12.490604 -1.8137033e-06 -2.7267976e-06 -7.5178684e-06 4.8035561e-06 -12.490604 0 1129707 -12.490604 -12.490604 -3.0114964e-08 -9.0614519e-07 -6.5709166e-07 1.472892e-06 -12.490604 0 Loop time of 1.85772 on 1 procs for 718 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.490392873 -12.4906041562 -12.4906041562 Force two-norm initial, final = 0.0616967 8.52598e-09 Force max component initial, final = 0.05722 4.8284e-09 Final line search alpha, max atom move = 0.5 2.4142e-09 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7424 | 1.7424 | 1.7424 | 0.0 | 93.79 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 0.54 Comm | 0.020635 | 0.020635 | 0.020635 | 0.0 | 1.11 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.04 Other | | 0.08375 | | | 4.51 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1129707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129707 -12.495304 -12.495304 -7.3744641 4.1476186 -5.0380704 -21.232941 -12.495304 0 1129800 -12.495605 -12.495605 0.39876033 0.73832013 0.2585963 0.19936456 -12.495605 0 1129900 -12.495607 -12.495607 -0.060600067 0.03670584 0.069406097 -0.28791214 -12.495607 0 1130000 -12.495608 -12.495608 -0.056420899 0.077826695 -0.17396711 -0.073122284 -12.495608 0 1130100 -12.495609 -12.495609 -0.019714002 0.046373259 -0.15794395 0.052428689 -12.495609 0 1130200 -12.495609 -12.495609 0.012716328 0.015078965 0.0063350623 0.016734958 -12.495609 0 1130300 -12.495609 -12.495609 0.015110838 0.01356224 0.014516895 0.017253381 -12.495609 0 1130400 -12.495609 -12.495609 0.0011352761 0.0010416956 0.00057125595 0.0017928767 -12.495609 0 1130500 -12.495609 -12.495609 4.2222946e-05 3.9343212e-05 3.9567755e-05 4.775787e-05 -12.495609 0 1130600 -12.495609 -12.495609 -1.5205809e-06 -7.4595479e-06 -3.5189485e-06 6.4167538e-06 -12.495609 0 1130637 -12.495609 -12.495609 3.8023344e-08 -1.2374084e-07 -1.8797581e-08 2.5660846e-07 -12.495609 0 Loop time of 2.60254 on 1 procs for 930 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 = -12.4953035936 -12.4956093648 -12.4956093648 Force two-norm initial, final = 0.0741714 2.06656e-09 Force max component initial, final = 0.0695864 8.41005e-10 Final line search alpha, max atom move = 1 8.41005e-10 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4655 | 2.4655 | 2.4655 | 0.0 | 94.74 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.46 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 0.98 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.04 Other | | 0.0983 | | | 3.78 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 25 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 : 1130637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130637 -12.500692 -12.500692 -7.8469469 4.8867796 -5.874664 -22.552956 -12.500692 0 1130700 -12.501032 -12.501032 0.44106363 -1.1575916 0.21930667 2.2614758 -12.501032 0 1130800 -12.501039 -12.501039 0.10710219 0.13992038 -0.015594565 0.19698075 -12.501039 0 1130900 -12.501039 -12.501039 -0.0051561275 0.0030736801 -0.0022723331 -0.016269729 -12.501039 0 1131000 -12.501039 -12.501039 -0.0061498687 -0.0064160691 -0.0059335361 -0.0061000007 -12.501039 0 1131100 -12.501039 -12.501039 -0.00010077514 -0.00011016124 -0.00035424834 0.00016208415 -12.501039 0 1131101 -12.501039 -12.501039 -6.9587682e-05 6.100147e-05 -4.7380008e-05 -0.00022238451 -12.501039 0 Loop time of 1.60338 on 1 procs for 464 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 = -12.5006923733 -12.5010393212 -12.5010393212 Force two-norm initial, final = 0.07948 9.35384e-07 Force max component initial, final = 0.0738896 7.28632e-07 Final line search alpha, max atom move = 1 7.28632e-07 Iterations, force evaluations = 464 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 95.94 Neigh | 0.011869 | 0.011869 | 0.011869 | 0.0 | 0.74 Comm | 0.012778 | 0.012778 | 0.012778 | 0.0 | 0.80 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.03 Other | | 0.03988 | | | 2.49 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131101 -12.505895 -12.505895 -6.7325656 5.8695456 -5.6419917 -20.425251 -12.505895 0 1131200 -12.506198 -12.506198 -0.11695008 -0.16470215 0.43243563 -0.61858371 -12.506198 0 1131300 -12.506198 -12.506198 0.035917022 0.12211763 -0.026409676 0.012043113 -12.506198 0 1131400 -12.506198 -12.506198 0.039348337 -0.01378516 0.0044129323 0.12741724 -12.506198 0 1131500 -12.506198 -12.506198 -0.0032474092 -0.0049825046 -0.0034032635 -0.0013564595 -12.506198 0 1131600 -12.506198 -12.506198 8.8361131e-05 -3.8651148e-05 4.6267256e-05 0.00025746728 -12.506198 0 1131700 -12.506198 -12.506198 2.1868521e-06 5.3960335e-06 1.7884463e-06 -6.2392358e-07 -12.506198 0 1131748 -12.506198 -12.506198 -1.372662e-08 3.8760341e-07 1.9076133e-07 -6.1954461e-07 -12.506198 0 Loop time of 1.35667 on 1 procs for 647 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 = -12.5058949921 -12.5061984152 -12.5061984152 Force two-norm initial, final = 0.0734324 2.69521e-09 Force max component initial, final = 0.0668986 2.02932e-09 Final line search alpha, max atom move = 1 2.02932e-09 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2728 | 1.2728 | 1.2728 | 0.0 | 93.82 Neigh | 0.0072293 | 0.0072293 | 0.0072293 | 0.0 | 0.53 Comm | 0.027713 | 0.027713 | 0.027713 | 0.0 | 2.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.04822 | | | 3.55 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1131748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131748 -12.510025 -12.510025 -5.7261992 6.223891 -6.8105348 -16.591954 -12.510025 0 1131800 -12.510222 -12.510222 0.21908887 0.32371511 0.15368341 0.1798681 -12.510222 0 1131900 -12.510228 -12.510228 -0.015437482 -0.0005027347 0.0064590201 -0.052268731 -12.510228 0 1132000 -12.510228 -12.510228 0.0034867989 0.0045624594 0.012421514 -0.0065235769 -12.510228 0 1132100 -12.510228 -12.510228 -0.0003827748 -0.0012233174 -0.00083788148 0.00091287446 -12.510228 0 1132200 -12.510228 -12.510228 0.00063251458 0.0013846965 9.2457961e-05 0.00042038932 -12.510228 0 1132263 -12.510228 -12.510228 -5.6269864e-05 0.00015750098 -0.00025428775 -7.2022815e-05 -12.510228 0 Loop time of 1.51782 on 1 procs for 515 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 = -12.5100253498 -12.51022847 -12.51022847 Force two-norm initial, final = 0.063195 1.22169e-06 Force max component initial, final = 0.054329 8.32583e-07 Final line search alpha, max atom move = 1 8.32583e-07 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 94.66 Neigh | 0.005949 | 0.005949 | 0.005949 | 0.0 | 0.39 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 0.83 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.03 Other | | 0.0619 | | | 4.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1132263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132263 -12.511932 -12.511932 -2.4502923 6.6828346 -6.5943591 -7.4393522 -12.511932 0 1132300 -12.511972 -12.511972 0.017550414 0.7257836 -1.1482228 0.47509045 -12.511972 0 1132400 -12.511973 -12.511973 -0.016504347 -0.018902079 -0.015019188 -0.015591775 -12.511973 0 1132500 -12.511973 -12.511973 0.00042051886 -0.0017307707 -0.002795468 0.0057877953 -12.511973 0 1132599 -12.511973 -12.511973 -1.8678199e-05 5.8222813e-05 -1.1392334e-05 -0.00010286508 -12.511973 0 Loop time of 0.683875 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5119317249 -12.511973005 -12.511973005 Force two-norm initial, final = 0.0395483 5.24379e-07 Force max component initial, final = 0.024354 3.36758e-07 Final line search alpha, max atom move = 1 3.36758e-07 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64598 | 0.64598 | 0.64598 | 0.0 | 94.46 Neigh | 0.0027399 | 0.0027399 | 0.0027399 | 0.0 | 0.40 Comm | 0.0082569 | 0.0082569 | 0.0082569 | 0.0 | 1.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Other | | 0.02652 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132599 -12.510476 -12.510476 2.3543693 6.6543953 -5.6511645 6.0598772 -12.510476 0 1132600 -12.510479 -12.510479 -2.218481 -1.0596741 -3.181358 -2.4144109 -12.510479 0 1132700 -12.510501 -12.510501 -0.045903193 -0.1284472 -0.070556389 0.061294005 -12.510501 0 1132800 -12.510501 -12.510501 -0.027934761 -0.047757552 -0.055115592 0.019068861 -12.510501 0 1132900 -12.510502 -12.510502 0.029181719 0.073657247 0.079377891 -0.065489983 -12.510502 0 1133000 -12.510502 -12.510502 0.0033043021 -0.0016367193 -0.00074897956 0.012298605 -12.510502 0 1133100 -12.510502 -12.510502 0.0030138736 0.00082503401 0.0082955209 -7.8934193e-05 -12.510502 0 1133200 -12.510502 -12.510502 0.00027839245 0.00097062803 -1.9165505e-05 -0.00011628518 -12.510502 0 1133300 -12.510502 -12.510502 4.4952831e-06 3.150679e-06 -2.1507016e-06 1.2485872e-05 -12.510502 0 1133400 -12.510502 -12.510502 4.5639166e-07 4.0146043e-07 1.1163237e-06 -1.4860917e-07 -12.510502 0 1133500 -12.510502 -12.510502 1.1560809e-07 1.6889947e-08 3.4076868e-07 -1.083435e-08 -12.510502 0 1133600 -12.510502 -12.510502 9.7175251e-08 -3.2391056e-08 3.4562316e-07 -2.1706351e-08 -12.510502 0 1133700 -12.510502 -12.510502 2.1348582e-09 3.2155253e-08 3.0656193e-09 -2.8816298e-08 -12.510502 0 1133723 -12.510502 -12.510502 3.6515573e-09 -2.6352332e-09 -2.0809133e-09 1.5670819e-08 -12.510502 0 Loop time of 2.64225 on 1 procs for 1124 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 = -12.5104757834 -12.5105018749 -12.5105018749 Force two-norm initial, final = 0.0350383 5.30819e-11 Force max component initial, final = 0.0217825 5.12961e-11 Final line search alpha, max atom move = 1 5.12961e-11 Iterations, force evaluations = 1124 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4757 | 2.4757 | 2.4757 | 0.0 | 93.70 Neigh | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.07 Comm | 0.062121 | 0.062121 | 0.062121 | 0.0 | 2.35 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.04 Other | | 0.1013 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1133723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133723 -12.505457 -12.505457 7.7145261 6.1301303 -4.4173267 21.430775 -12.505457 0 1133800 -12.505735 -12.505735 0.032089489 0.01777058 -0.033874437 0.11237232 -12.505735 0 1133900 -12.505738 -12.505738 -0.0260512 0.057387636 -0.096952724 -0.038588511 -12.505738 0 1134000 -12.505738 -12.505738 -0.046961156 -0.035131235 -0.095561032 -0.010191201 -12.505738 0 1134100 -12.505738 -12.505738 -9.7975408e-05 -0.0027539868 -0.0029855606 0.0054456212 -12.505738 0 1134200 -12.505738 -12.505738 0.00045698739 0.0004552998 0.00053089685 0.00038476553 -12.505738 0 1134300 -12.505738 -12.505738 -1.2320942e-06 7.9417477e-06 1.1161581e-06 -1.2754188e-05 -12.505738 0 1134310 -12.505738 -12.505738 1.3873591e-06 4.9890363e-06 6.1338167e-06 -6.9607756e-06 -12.505738 0 Loop time of 1.36259 on 1 procs for 587 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 = -12.5054570149 -12.5057380952 -12.5057380952 Force two-norm initial, final = 0.0758513 6.33896e-08 Force max component initial, final = 0.0701568 2.27857e-08 Final line search alpha, max atom move = 1 2.27857e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 94.47 Neigh | 0.014374 | 0.014374 | 0.014374 | 0.0 | 1.05 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 1.10 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.04536 | | | 3.33 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 33 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 : 1134310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134310 -12.497704 -12.497704 11.937663 3.63308 -2.6725695 34.852478 -12.497704 0 1134400 -12.498398 -12.498398 -0.043008455 -0.15208758 -0.093790823 0.11685303 -12.498398 0 1134500 -12.498403 -12.498403 -0.0042781546 -0.0072376826 0.0058971553 -0.011493936 -12.498403 0 1134600 -12.498403 -12.498403 -0.0072876917 0.0052108652 -0.018670092 -0.0084038482 -12.498403 0 1134700 -12.498403 -12.498403 -0.0016830624 0.00015129311 0.00090471032 -0.0061051907 -12.498403 0 1134782 -12.498403 -12.498403 -1.494247e-05 -3.1379672e-05 -2.7888659e-05 1.4440922e-05 -12.498403 0 Loop time of 1.03388 on 1 procs for 472 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 = -12.4977041366 -12.4984034941 -12.4984034941 Force two-norm initial, final = 0.117535 2.07903e-07 Force max component initial, final = 0.114123 1.02799e-07 Final line search alpha, max atom move = 1 1.02799e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97287 | 0.97287 | 0.97287 | 0.0 | 94.10 Neigh | 0.011454 | 0.011454 | 0.011454 | 0.0 | 1.11 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 1.17 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.04 Other | | 0.03693 | | | 3.57 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1134782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134782 -12.488562 -12.488562 15.101209 2.5921036 -1.1705295 43.882054 -12.488562 0 1134800 -12.489501 -12.489501 0.72379332 0.10218663 0.31163582 1.7575575 -12.489501 0 1134900 -12.489613 -12.489613 -0.072503091 -0.72141267 0.055764367 0.44813902 -12.489613 0 1135000 -12.489616 -12.489616 -0.1768124 -0.28168016 -0.24378992 -0.0049671057 -12.489616 0 1135100 -12.489616 -12.489616 0.028572868 0.079407568 0.068013932 -0.061702896 -12.489616 0 1135200 -12.489616 -12.489616 -0.00031048621 -0.0039388931 -0.00069384256 0.003701277 -12.489616 0 1135300 -12.489616 -12.489616 8.7381649e-05 0.0015890685 -0.00082074698 -0.0005061766 -12.489616 0 1135400 -12.489616 -12.489616 3.4603803e-08 -2.1687994e-05 1.999257e-05 1.7992353e-06 -12.489616 0 1135442 -12.489616 -12.489616 9.3189374e-07 -2.8512022e-05 2.3507137e-05 7.8005661e-06 -12.489616 0 Loop time of 2.02632 on 1 procs for 660 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 = -12.4885617499 -12.4896157442 -12.4896157442 Force two-norm initial, final = 0.147084 1.25155e-07 Force max component initial, final = 0.143746 9.34542e-08 Final line search alpha, max atom move = 1 9.34542e-08 Iterations, force evaluations = 660 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9204 | 1.9204 | 1.9204 | 0.0 | 94.77 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 0.64 Comm | 0.034359 | 0.034359 | 0.034359 | 0.0 | 1.70 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.03 Other | | 0.05779 | | | 2.85 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1135442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135442 -12.479256 -12.479256 16.723459 1.9911439 0.42299603 47.756237 -12.479256 0 1135500 -12.480419 -12.480419 1.6492129 2.6093608 1.5751665 0.76311146 -12.480419 0 1135600 -12.480462 -12.480462 0.00044095934 -0.0071724813 -0.006264309 0.014759668 -12.480462 0 1135700 -12.480463 -12.480463 0.099049528 0.11180088 0.08102289 0.10432482 -12.480463 0 1135800 -12.480463 -12.480463 0.00046473584 -0.0030437788 0.01193894 -0.0075009541 -12.480463 0 1135900 -12.480463 -12.480463 0.00087126061 0.00096191865 0.0013333201 0.00031854306 -12.480463 0 1136000 -12.480463 -12.480463 -1.2641805e-05 -1.9363317e-05 -9.915622e-06 -8.6464763e-06 -12.480463 0 1136007 -12.480463 -12.480463 2.3661308e-05 1.7499091e-05 -2.2276047e-05 7.576088e-05 -12.480463 0 Loop time of 1.3616 on 1 procs for 565 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 = -12.4792563868 -12.4804628125 -12.4804628125 Force two-norm initial, final = 0.159867 2.73523e-07 Force max component initial, final = 0.156515 2.48284e-07 Final line search alpha, max atom move = 1 2.48284e-07 Iterations, force evaluations = 565 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 94.02 Neigh | 0.013854 | 0.013854 | 0.013854 | 0.0 | 1.02 Comm | 0.016055 | 0.016055 | 0.016055 | 0.0 | 1.18 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.04 Other | | 0.05085 | | | 3.73 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136007 -12.470549 -12.470549 15.898766 0.33661951 0.32929327 47.030384 -12.470549 0 1136100 -12.471687 -12.471687 0.43481207 0.0081465434 0.91118062 0.38510904 -12.471687 0 1136200 -12.471697 -12.471697 0.19489312 0.4909762 0.19288035 -0.099177192 -12.471697 0 1136300 -12.471698 -12.471698 -0.093889872 -0.049187952 -0.19409561 -0.038386049 -12.471698 0 1136400 -12.471698 -12.471698 -0.00046738119 -0.00056391035 -0.0006790753 -0.00015915793 -12.471698 0 1136500 -12.471698 -12.471698 -7.9676001e-06 -4.6366565e-06 -5.1751496e-06 -1.4090994e-05 -12.471698 0 1136600 -12.471698 -12.471698 -1.0431409e-08 -1.1247633e-09 -1.1728758e-08 -1.8440705e-08 -12.471698 0 1136700 -12.471698 -12.471698 -7.3194539e-11 -9.2492649e-11 -1.576009e-10 3.0509933e-11 -12.471698 0 1136756 -12.471698 -12.471698 8.9465437e-12 -1.2178229e-11 1.0626637e-11 2.8391223e-11 -12.471698 0 Loop time of 1.85488 on 1 procs for 749 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 = -12.470549337 -12.4716977549 -12.4716977549 Force two-norm initial, final = 0.157297 1.67544e-13 Force max component initial, final = 0.154223 9.30978e-14 Final line search alpha, max atom move = 1 9.30978e-14 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7377 | 1.7377 | 1.7377 | 0.0 | 93.68 Neigh | 0.014764 | 0.014764 | 0.014764 | 0.0 | 0.80 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 1.14 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.05 Other | | 0.0801 | | | 4.32 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1136756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136756 -12.462774 -12.462774 14.575588 -1.7209423 0.9725154 44.475191 -12.462774 0 1136800 -12.46373 -12.46373 1.7290919 0.6939808 1.4949255 2.9983694 -12.46373 0 1136900 -12.463767 -12.463767 0.087359675 0.20865157 -0.074521195 0.12794865 -12.463767 0 1137000 -12.463772 -12.463772 -0.013382815 -0.052654675 0.089677785 -0.077171554 -12.463772 0 1137100 -12.463773 -12.463773 0.03326706 0.053111574 0.072536817 -0.025847211 -12.463773 0 1137200 -12.463774 -12.463774 -0.00032724576 0.0014175705 0.00046218272 -0.0028614905 -12.463774 0 1137300 -12.463774 -12.463774 0.00045425498 -0.00052543327 -0.0011918169 0.0030800151 -12.463774 0 1137400 -12.463774 -12.463774 5.3297115e-05 -2.0080282e-05 0.00011118828 6.8783351e-05 -12.463774 0 1137461 -12.463774 -12.463774 -1.6678963e-07 -1.2526241e-06 1.6603983e-06 -9.0814305e-07 -12.463774 0 Loop time of 2.21282 on 1 procs for 705 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4627743226 -12.4637737071 -12.4637737071 Force two-norm initial, final = 0.148793 9.9086e-09 Force max component initial, final = 0.145927 5.45048e-09 Final line search alpha, max atom move = 0.5 2.72524e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0863 | 2.0863 | 2.0863 | 0.0 | 94.28 Neigh | 0.012284 | 0.012284 | 0.012284 | 0.0 | 0.56 Comm | 0.040729 | 0.040729 | 0.040729 | 0.0 | 1.84 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.03 Other | | 0.07269 | | | 3.28 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1137461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137461 -12.465915 -12.465915 -3.1460721 -0.13723567 1.30015 -10.601131 -12.465915 0 1137500 -12.465977 -12.465977 0.28586985 0.720803 0.92948092 -0.79267437 -12.465977 0 1137600 -12.465983 -12.465983 -0.19035469 -0.23459085 -0.16976136 -0.16671185 -12.465983 0 1137700 -12.465984 -12.465984 -0.027982812 -0.16940067 -0.068915383 0.15436761 -12.465984 0 1137800 -12.465984 -12.465984 0.0055903258 0.0053435056 -0.0092245812 0.020652053 -12.465984 0 1137900 -12.465984 -12.465984 0.0011253308 0.0034856845 -0.0038052686 0.0036955766 -12.465984 0 1138000 -12.465984 -12.465984 -0.0019178751 -0.0030201282 -0.0021350308 -0.00059846622 -12.465984 0 1138100 -12.465984 -12.465984 -0.00023460554 -0.00090856714 0.00067765871 -0.00047290819 -12.465984 0 1138167 -12.465984 -12.465984 -1.4473036e-07 -3.6553998e-06 3.6794134e-06 -4.5820469e-07 -12.465984 0 Loop time of 1.58344 on 1 procs for 706 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4659152088 -12.4659841972 -12.4659841972 Force two-norm initial, final = 0.0357147 2.21177e-07 Force max component initial, final = 0.0348019 6.18108e-08 Final line search alpha, max atom move = 0.5 3.09054e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 94.30 Neigh | 0.0052335 | 0.0052335 | 0.0052335 | 0.0 | 0.33 Comm | 0.031902 | 0.031902 | 0.031902 | 0.0 | 2.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.04 Other | | 0.05239 | | | 3.31 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1138167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138167 -12.458307 -12.458307 12.06714 -2.7821151 0.67554635 38.307988 -12.458307 0 1138200 -12.459007 -12.459007 -1.0704397 1.5315761 -2.5145252 -2.22837 -12.459007 0 1138300 -12.459068 -12.459068 -0.13179142 -0.90419049 -0.19294144 0.70175767 -12.459068 0 1138400 -12.459069 -12.459069 0.03003257 0.010890866 0.014492212 0.064714633 -12.459069 0 1138500 -12.459069 -12.459069 0.11437732 0.21236105 0.081301966 0.049468947 -12.459069 0 1138600 -12.459069 -12.459069 8.4071549e-05 0.012431001 0.0051427423 -0.017321529 -12.459069 0 1138700 -12.459069 -12.459069 -0.016543081 -0.0039526476 -0.054545119 0.008868523 -12.459069 0 1138800 -12.459069 -12.459069 0.0055090867 0.0095357848 0.0021980734 0.0047934019 -12.459069 0 1138900 -12.459069 -12.459069 -0.00055196121 -0.00074920346 -0.00085464304 -5.2037127e-05 -12.459069 0 1138962 -12.459069 -12.459069 -0.00017213454 -0.00020142381 -5.5460887e-05 -0.00025951891 -12.459069 0 Loop time of 1.65049 on 1 procs for 795 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 = -12.4583065142 -12.4590691339 -12.4590691339 Force two-norm initial, final = 0.128464 1.59618e-06 Force max component initial, final = 0.125742 8.51816e-07 Final line search alpha, max atom move = 1 8.51816e-07 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 93.72 Neigh | 0.012458 | 0.012458 | 0.012458 | 0.0 | 0.75 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 1.17 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.05 Other | | 0.07084 | | | 4.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1138962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138962 -12.452572 -12.452572 10.638703 -2.2616683 0.84139885 33.336379 -12.452572 0 1139000 -12.453105 -12.453105 0.55133797 -1.2346913 3.9872248 -1.0985196 -12.453105 0 1139100 -12.453144 -12.453144 0.054215996 -0.24167996 -0.15815899 0.56248694 -12.453144 0 1139200 -12.453146 -12.453146 0.13262306 0.10329335 0.039065199 0.25551064 -12.453146 0 1139300 -12.453148 -12.453148 -0.34591077 -0.35644364 -0.29071054 -0.39057814 -12.453148 0 1139400 -12.453151 -12.453151 0.027234517 0.041476544 0.0057760576 0.03445095 -12.453151 0 1139500 -12.453151 -12.453151 0.00021071467 0.00023898382 0.00026132371 0.00013183647 -12.453151 0 1139600 -12.453151 -12.453151 -1.7343866e-05 -2.6024764e-05 -3.0183743e-05 4.1769093e-06 -12.453151 0 1139657 -12.453151 -12.453151 -5.4487046e-06 -4.4603006e-06 -6.9260193e-06 -4.959794e-06 -12.453151 0 Loop time of 1.35657 on 1 procs for 695 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 = -12.4525716975 -12.4531512998 -12.4531512998 Force two-norm initial, final = 0.111774 3.24383e-08 Force max component initial, final = 0.109474 2.27532e-08 Final line search alpha, max atom move = 1 2.27532e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 94.37 Neigh | 0.0075302 | 0.0075302 | 0.0075302 | 0.0 | 0.56 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 1.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.05 Other | | 0.05178 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1139657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139657 -12.447839 -12.447839 8.1298353 -2.74186 0.29190333 26.839462 -12.447839 0 1139700 -12.448218 -12.448218 0.28966953 0.53074583 0.3849382 -0.046675434 -12.448218 0 1139800 -12.448239 -12.448239 0.097084782 0.066184381 0.31960336 -0.094533399 -12.448239 0 1139900 -12.448239 -12.448239 0.077207057 0.16178729 0.045553943 0.024279934 -12.448239 0 1140000 -12.448239 -12.448239 0.018468414 0.0040971616 0.021051167 0.030256913 -12.448239 0 1140100 -12.44824 -12.44824 -0.0047341602 -0.0056441436 0.00043550516 -0.0089938421 -12.44824 0 1140200 -12.44824 -12.44824 6.4271213e-05 0.0010125007 -0.0020204733 0.0012007862 -12.44824 0 1140281 -12.44824 -12.44824 1.1511892e-05 4.1850573e-05 -5.6175502e-05 4.8860606e-05 -12.44824 0 Loop time of 1.49194 on 1 procs for 624 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 = -12.4478390909 -12.4482398714 -12.4482398714 Force two-norm initial, final = 0.0903113 2.91289e-07 Force max component initial, final = 0.0881762 1.84615e-07 Final line search alpha, max atom move = 1 1.84615e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 94.88 Neigh | 0.011106 | 0.011106 | 0.011106 | 0.0 | 0.74 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 1.04 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.04893 | | | 3.28 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140281 -12.444091 -12.444091 6.309449 -2.4658659 0.14145118 21.252762 -12.444091 0 1140300 -12.444312 -12.444312 1.4699887 -3.4393977 3.298355 4.5510087 -12.444312 0 1140400 -12.44434 -12.44434 -0.11315139 -0.34038039 0.40654624 -0.40562002 -12.44434 0 1140500 -12.444342 -12.444342 0.09334801 -0.21898232 0.25643094 0.24259542 -12.444342 0 1140600 -12.444342 -12.444342 -0.0001924167 0.0038183316 -0.032666411 0.028270829 -12.444342 0 1140700 -12.444342 -12.444342 -0.0024454384 -0.01228103 0.0025974563 0.0023472584 -12.444342 0 1140800 -12.444342 -12.444342 -0.0021592212 -0.0057129071 0.00238573 -0.0031504865 -12.444342 0 1140900 -12.444342 -12.444342 0.0057850385 0.0083657794 0.0060157685 0.0029735676 -12.444342 0 1141000 -12.444342 -12.444342 0.00072400574 0.00062444888 0.00050188709 0.0010456813 -12.444342 0 1141100 -12.444342 -12.444342 -0.0011549058 -0.0027409657 -0.0011301262 0.00040637461 -12.444342 0 1141200 -12.444342 -12.444342 -7.6222044e-06 0.0010330071 0.00079904846 -0.0018549222 -12.444342 0 1141300 -12.444342 -12.444342 1.8461669e-05 1.5670259e-05 -4.3362119e-06 4.405096e-05 -12.444342 0 1141338 -12.444342 -12.444342 -1.904652e-09 8.0726641e-08 -6.4633506e-08 -2.1807091e-08 -12.444342 0 Loop time of 3.1261 on 1 procs for 1057 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4440905291 -12.4443420125 -12.4443420125 Force two-norm initial, final = 0.0716375 2.26602e-08 Force max component initial, final = 0.0698474 4.57352e-09 Final line search alpha, max atom move = 0.5 2.28676e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9641 | 2.9641 | 2.9641 | 0.0 | 94.82 Neigh | 0.0071883 | 0.0071883 | 0.0071883 | 0.0 | 0.23 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 0.80 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.03 Other | | 0.1286 | | | 4.12 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1141338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141338 -12.441252 -12.441252 5.2612414 -1.5219055 0.43548944 16.87014 -12.441252 0 1141400 -12.441399 -12.441399 -0.073541223 -0.034936677 -0.19665629 0.010969302 -12.441399 0 1141500 -12.441404 -12.441404 0.0061782671 0.15169693 0.082545717 -0.21570784 -12.441404 0 1141600 -12.441405 -12.441405 0.025041122 -0.074628729 0.014864398 0.1348877 -12.441405 0 1141700 -12.441405 -12.441405 -0.093777324 0.1020418 -0.42338555 0.040011783 -12.441405 0 1141800 -12.441406 -12.441406 -0.022033182 -0.035097767 -0.010744791 -0.020256988 -12.441406 0 1141900 -12.441406 -12.441406 -6.2652277e-05 8.42267e-05 -0.00013149668 -0.00014068686 -12.441406 0 1141997 -12.441406 -12.441406 -2.972418e-05 0.00010884054 -0.00014560302 -5.2410051e-05 -12.441406 0 Loop time of 1.35621 on 1 procs for 659 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 = -12.4412519924 -12.4414055034 -12.4414055034 Force two-norm initial, final = 0.0566705 6.25599e-07 Force max component initial, final = 0.0554591 4.78757e-07 Final line search alpha, max atom move = 1 4.78757e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 94.37 Neigh | 0.007576 | 0.007576 | 0.007576 | 0.0 | 0.56 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 1.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.05181 | | | 3.82 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1141997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141997 -12.439313 -12.439313 3.5931693 -1.0781569 0.29136339 11.566301 -12.439313 0 1142000 -12.439318 -12.439318 2.2984782 1.2536758 1.006617 4.6351419 -12.439318 0 1142100 -12.439386 -12.439386 0.00074091479 0.0062574598 -0.0074677667 0.0034330513 -12.439386 0 1142200 -12.439386 -12.439386 -0.0049330633 -0.010695276 -0.011589078 0.0074851639 -12.439386 0 1142300 -12.439386 -12.439386 -0.0002085533 -0.0020469332 0.0015398285 -0.00011855523 -12.439386 0 1142400 -12.439386 -12.439386 0.0085092382 0.0093582696 0.0083466678 0.0078227772 -12.439386 0 1142500 -12.439386 -12.439386 -5.5472912e-05 0.00047285191 -0.00031466913 -0.00032460152 -12.439386 0 1142600 -12.439386 -12.439386 -7.6670162e-06 -4.1158078e-06 -1.0236884e-05 -8.6483572e-06 -12.439386 0 1142700 -12.439386 -12.439386 2.7717762e-08 -1.2569353e-07 6.2615524e-08 1.4623129e-07 -12.439386 0 Loop time of 1.6388 on 1 procs for 703 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 = -12.4393130169 -12.4393863013 -12.4393863013 Force two-norm initial, final = 0.0388651 1.43302e-09 Force max component initial, final = 0.0380319 4.80833e-10 Final line search alpha, max atom move = 1 4.80833e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5606 | 1.5606 | 1.5606 | 0.0 | 95.23 Neigh | 0.0038188 | 0.0038188 | 0.0038188 | 0.0 | 0.23 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 1.06 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.05612 | | | 3.42 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142700 -12.438233 -12.438233 1.9934934 -0.60085259 0.15006405 6.4312688 -12.438233 0 1142800 -12.438256 -12.438256 -0.044094405 -0.090137377 0.024045581 -0.066191419 -12.438256 0 1142900 -12.438256 -12.438256 -0.04550895 -0.088182332 -0.012978662 -0.035365857 -12.438256 0 1143000 -12.438256 -12.438256 0.00099518018 0.00064391561 0.0013528727 0.00098875227 -12.438256 0 1143100 -12.438256 -12.438256 0.00082210923 0.0015805916 0.0019475793 -0.0010618433 -12.438256 0 1143200 -12.438256 -12.438256 0.00032390193 0.00024978987 0.00012745613 0.00059445979 -12.438256 0 1143300 -12.438256 -12.438256 -0.00025576871 -0.00059143091 -0.0004439964 0.00026812117 -12.438256 0 1143400 -12.438256 -12.438256 -0.00050851228 -0.00025912969 -0.00043261277 -0.00083379439 -12.438256 0 1143420 -12.438256 -12.438256 -5.3983842e-07 -5.5834343e-07 -5.7939035e-07 -4.8178147e-07 -12.438256 0 Loop time of 1.59386 on 1 procs for 720 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4382332909 -12.4382563338 -12.4382563338 Force two-norm initial, final = 0.0216107 4.47669e-08 Force max component initial, final = 0.0211505 1.13019e-08 Final line search alpha, max atom move = 0.5 5.65094e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 94.96 Neigh | 0.0027325 | 0.0027325 | 0.0027325 | 0.0 | 0.17 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 1.13 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.04 Other | | 0.05884 | | | 3.69 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143420 -12.437997 -12.437997 0.4513194 -0.11449909 0.012449213 1.4560081 -12.437997 0 1143500 -12.437999 -12.437999 0.022487252 0.0010204464 0.037618078 0.028823231 -12.437999 0 1143584 -12.437999 -12.437999 0.00066472142 0.00027839929 0.00098664058 0.00072912438 -12.437999 0 Loop time of 0.642438 on 1 procs for 164 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 = -12.4379974612 -12.437998666 -12.437998666 Force two-norm initial, final = 0.00488593 4.78524e-06 Force max component initial, final = 0.00478879 3.24511e-06 Final line search alpha, max atom move = 1 3.24511e-06 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.81 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Other | | 0.02748 | | | 4.28 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143584 -12.438603 -12.438603 -1.0459322 0.36073706 -0.12021377 -3.3783198 -12.438603 0 1143600 -12.438608 -12.438608 -1.3397647 -1.4036944 -1.4933473 -1.1222524 -12.438608 0 1143700 -12.438609 -12.438609 -0.0036004 -0.0029634905 -0.0029848198 -0.0048528897 -12.438609 0 1143800 -12.438609 -12.438609 4.8934816e-05 -0.0016825149 -0.0013329604 0.0031622797 -12.438609 0 1143827 -12.438609 -12.438609 0.00017086929 0.00048433345 0.00059282545 -0.00056455102 -12.438609 0 Loop time of 0.966856 on 1 procs for 243 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 = -12.4386025841 -12.4386091631 -12.4386091631 Force two-norm initial, final = 0.0113703 4.44493e-06 Force max component initial, final = 0.0111115 1.94975e-06 Final line search alpha, max atom move = 1 1.94975e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90761 | 0.90761 | 0.90761 | 0.0 | 93.87 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 2.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Other | | 0.03875 | | | 4.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1143827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143827 -12.440058 -12.440058 -2.5133842 0.80643427 -0.25042061 -8.0961663 -12.440058 0 1143900 -12.440095 -12.440095 -0.15214704 -0.29085701 -0.06679053 -0.098793586 -12.440095 0 1144000 -12.440096 -12.440096 -0.10997838 -0.059233256 -0.18984016 -0.080861718 -12.440096 0 1144100 -12.440096 -12.440096 -0.046299001 -0.0047114076 0.0033835515 -0.13756915 -12.440096 0 1144200 -12.440097 -12.440097 -0.012528436 -0.00044369184 -0.046522509 0.009380894 -12.440097 0 1144300 -12.440097 -12.440097 0.0025948387 0.0027933626 0.001402677 0.0035884766 -12.440097 0 1144400 -12.440097 -12.440097 -0.00029985632 -4.6996168e-05 -0.00038174843 -0.00047082435 -12.440097 0 1144500 -12.440097 -12.440097 2.2428943e-07 4.7655229e-09 -1.1972966e-07 7.8783243e-07 -12.440097 0 1144543 -12.440097 -12.440097 -1.5307917e-07 -1.4533474e-08 -2.8218497e-07 -1.6251907e-07 -12.440097 0 Loop time of 2.84092 on 1 procs for 716 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4400583079 -12.4400968223 -12.4400968223 Force two-norm initial, final = 0.0272256 1.25033e-09 Force max component initial, final = 0.0266275 9.27978e-10 Final line search alpha, max atom move = 0.5 4.63989e-10 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7052 | 2.7052 | 2.7052 | 0.0 | 95.22 Neigh | 0.0033123 | 0.0033123 | 0.0033123 | 0.0 | 0.12 Comm | 0.04492 | 0.04492 | 0.04492 | 0.0 | 1.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.08663 | | | 3.05 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1144543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144543 -12.442386 -12.442386 -3.9608954 1.2041899 -0.37661104 -12.710265 -12.442386 0 1144600 -12.442481 -12.442481 0.44476102 1.1194331 0.68823357 -0.47338364 -12.442481 0 1144700 -12.442483 -12.442483 -0.049273667 -0.039340115 -0.044719382 -0.063761506 -12.442483 0 1144800 -12.442483 -12.442483 -0.0016892556 0.0025030632 -0.01316793 0.0055970999 -12.442483 0 1144900 -12.442483 -12.442483 -5.8786837e-07 -8.9642805e-05 -0.00010720823 0.00019508743 -12.442483 0 1145000 -12.442483 -12.442483 3.809756e-05 0.00013294889 -0.00019503511 0.0001763789 -12.442483 0 1145100 -12.442483 -12.442483 -0.00035144644 0.00020519835 -0.00083539638 -0.00042414129 -12.442483 0 1145102 -12.442483 -12.442483 0.00017933844 -0.00010733868 0.00045062382 0.00019473016 -12.442483 0 Loop time of 1.85381 on 1 procs for 559 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 = -12.442386048 -12.4424829403 -12.4424829403 Force two-norm initial, final = 0.0427204 1.66652e-06 Force max component initial, final = 0.0417978 1.48163e-06 Final line search alpha, max atom move = 1 1.48163e-06 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7413 | 1.7413 | 1.7413 | 0.0 | 93.93 Neigh | 0.0049152 | 0.0049152 | 0.0049152 | 0.0 | 0.27 Comm | 0.031178 | 0.031178 | 0.031178 | 0.0 | 1.68 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.03 Other | | 0.07567 | | | 4.08 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1145102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145102 -12.445617 -12.445617 -5.3958507 1.5357774 -0.49583216 -17.227497 -12.445617 0 1145200 -12.445795 -12.445795 0.15184834 0.055628698 0.082761176 0.31715514 -12.445795 0 1145300 -12.445797 -12.445797 -0.13325082 -0.1610239 -0.046588513 -0.19214003 -12.445797 0 1145400 -12.445798 -12.445798 -0.035717703 0.024295141 -0.16678219 0.035333938 -12.445798 0 1145500 -12.445799 -12.445799 -0.0029105271 0.018899043 -0.019259817 -0.0083708064 -12.445799 0 1145600 -12.445799 -12.445799 -0.00029352138 -0.00019863828 0.00054405521 -0.0012259811 -12.445799 0 1145700 -12.445799 -12.445799 -1.3178054e-05 4.7376835e-07 1.1247711e-06 -4.1132702e-05 -12.445799 0 1145800 -12.445799 -12.445799 -2.1294628e-06 4.9558274e-07 -1.1971111e-06 -5.68686e-06 -12.445799 0 1145814 -12.445799 -12.445799 -3.4114534e-06 -3.6299986e-06 -3.3838445e-06 -3.2205172e-06 -12.445799 0 Loop time of 1.59851 on 1 procs for 712 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4456169865 -12.4457987226 -12.4457987226 Force two-norm initial, final = 0.0578717 2.54235e-08 Force max component initial, final = 0.0566421 1.19317e-08 Final line search alpha, max atom move = 0.5 5.96584e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 94.66 Neigh | 0.007827 | 0.007827 | 0.007827 | 0.0 | 0.49 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 1.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.04 Other | | 0.05774 | | | 3.61 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 19 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 : 1145814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145814 -12.449799 -12.449799 -6.1490733 2.6409062 -0.4667745 -20.621352 -12.449799 0 1145900 -12.450065 -12.450065 0.43252507 0.95195671 0.72923841 -0.38361991 -12.450065 0 1146000 -12.450075 -12.450075 0.47693453 0.60035625 0.26364573 0.56680161 -12.450075 0 1146100 -12.450078 -12.450078 -0.033007648 0.087639554 -0.12234438 -0.064318124 -12.450078 0 1146200 -12.45008 -12.45008 0.031928758 0.028975131 0.02211324 0.044697903 -12.45008 0 1146300 -12.45008 -12.45008 0.003168383 -0.0047788589 0.0064655223 0.0078184857 -12.45008 0 1146400 -12.45008 -12.45008 -0.00052477283 -0.00097163895 0.0012350617 -0.0018377413 -12.45008 0 1146451 -12.45008 -12.45008 0.00040192063 0.00041716893 0.00025713998 0.00053145298 -12.45008 0 Loop time of 1.39771 on 1 procs for 637 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4497991685 -12.4500802604 -12.4500802604 Force two-norm initial, final = 0.0696252 3.71028e-06 Force max component initial, final = 0.0677833 1.74691e-06 Final line search alpha, max atom move = 1 1.74691e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 92.74 Neigh | 0.0074751 | 0.0074751 | 0.0074751 | 0.0 | 0.53 Comm | 0.029173 | 0.029173 | 0.029173 | 0.0 | 2.09 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.05 Other | | 0.06401 | | | 4.58 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1146451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146451 -12.454989 -12.454989 -7.575432 2.7540012 -0.56508338 -24.915214 -12.454989 0 1146500 -12.455376 -12.455376 -0.18433032 -0.030957217 0.88395224 -1.405986 -12.455376 0 1146600 -12.455401 -12.455401 0.062598917 0.36063791 0.057937953 -0.23077911 -12.455401 0 1146700 -12.455401 -12.455401 0.030319165 -0.046505762 0.0065032287 0.13096003 -12.455401 0 1146800 -12.455401 -12.455401 -0.021489789 -0.037655239 0.021061872 -0.047876 -12.455401 0 1146900 -12.455401 -12.455401 -0.008211477 0.00075485601 -0.0036262309 -0.021763056 -12.455401 0 1147000 -12.455401 -12.455401 -7.820054e-05 0.00018557471 -0.00061583846 0.00019566214 -12.455401 0 1147100 -12.455401 -12.455401 0.00067479344 0.0016745848 1.2562054e-05 0.0003372335 -12.455401 0 1147156 -12.455401 -12.455401 6.4590575e-06 -1.1731245e-08 6.2522277e-05 -4.3133373e-05 -12.455401 0 Loop time of 1.54134 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4549891952 -12.4554009366 -12.4554009366 Force two-norm initial, final = 0.0839303 3.05754e-07 Force max component initial, final = 0.0818709 2.05381e-07 Final line search alpha, max atom move = 0.5 1.02691e-07 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 93.98 Neigh | 0.012534 | 0.012534 | 0.012534 | 0.0 | 0.81 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 1.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.06038 | | | 3.92 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1147156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147156 -12.461145 -12.461145 -9.5687622 1.839843 -0.76059731 -29.785532 -12.461145 0 1147200 -12.461701 -12.461701 -0.079289951 -0.15740959 0.030644103 -0.11110436 -12.461701 0 1147300 -12.461726 -12.461726 0.16423474 0.31344874 0.12864521 0.050610274 -12.461726 0 1147400 -12.461726 -12.461726 0.047427835 -0.035017561 0.043341698 0.13395937 -12.461726 0 1147500 -12.461726 -12.461726 -0.00434328 -0.0094921003 -0.0080350309 0.0044972913 -12.461726 0 1147600 -12.461726 -12.461726 -0.00038834014 -0.00053172833 -0.00051748427 -0.00011580783 -12.461726 0 1147678 -12.461726 -12.461726 -9.8352504e-06 -0.0012033779 0.00040508229 0.00076878981 -12.461726 0 Loop time of 1.1051 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4611449165 -12.4617257319 -12.4617257319 Force two-norm initial, final = 0.099835 4.90738e-06 Force max component initial, final = 0.097839 3.95082e-06 Final line search alpha, max atom move = 1 3.95082e-06 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 93.50 Neigh | 0.014358 | 0.014358 | 0.014358 | 0.0 | 1.30 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 1.27 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.04283 | | | 3.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1147678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147678 -12.468312 -12.468312 -11.146716 1.2338685 -0.5897083 -34.084308 -12.468312 0 1147700 -12.46897 -12.46897 -0.60499916 -1.251665 -0.96854278 0.40521035 -12.46897 0 1147800 -12.469065 -12.469065 -0.17416265 -1.6727171 0.73570114 0.41452803 -12.469065 0 1147900 -12.469068 -12.469068 -0.080669903 -0.31381185 0.061382769 0.010419374 -12.469068 0 1148000 -12.469068 -12.469068 -0.047275109 -0.18997717 0.036920994 0.01123085 -12.469068 0 1148100 -12.469069 -12.469069 0.0023397656 0.0061249964 -0.010403643 0.011297943 -12.469069 0 1148200 -12.469069 -12.469069 -0.0010647632 0.0019573315 0.0010635714 -0.0062151924 -12.469069 0 1148300 -12.469069 -12.469069 0.00094843989 0.0014469104 0.0019551635 -0.0005567543 -12.469069 0 1148400 -12.469069 -12.469069 -9.7738569e-05 -0.00012311882 0.00012842816 -0.00029852505 -12.469069 0 1148500 -12.469069 -12.469069 -4.5627712e-05 -8.0731723e-05 -8.42589e-05 2.8107486e-05 -12.469069 0 1148600 -12.469069 -12.469069 5.9900798e-06 1.3617616e-05 9.871277e-06 -5.5186536e-06 -12.469069 0 1148700 -12.469069 -12.469069 -2.8088014e-06 -3.9913099e-06 -4.3932071e-06 -4.1887207e-08 -12.469069 0 1148735 -12.469069 -12.469069 3.4013758e-09 1.5475267e-09 6.5648132e-09 2.0917876e-09 -12.469069 0 Loop time of 2.31892 on 1 procs for 1057 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4683122458 -12.4690688525 -12.4690688525 Force two-norm initial, final = 0.113996 1.37512e-09 Force max component initial, final = 0.11191 3.07345e-10 Final line search alpha, max atom move = 0.5 1.53673e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1694 | 2.1694 | 2.1694 | 0.0 | 93.55 Neigh | 0.017517 | 0.017517 | 0.017517 | 0.0 | 0.76 Comm | 0.043237 | 0.043237 | 0.043237 | 0.0 | 1.86 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.0875 | | | 3.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1148735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148735 -12.476443 -12.476443 -11.516848 1.1835232 -0.64806865 -35.086 -12.476443 0 1148800 -12.477282 -12.477282 0.58895985 0.55121899 0.64635334 0.56930721 -12.477282 0 1148900 -12.477305 -12.477305 -0.011627727 0.053983425 -0.068226513 -0.020640092 -12.477305 0 1149000 -12.477305 -12.477305 -0.0011193666 -0.017169361 -0.0039115377 0.017722799 -12.477305 0 1149099 -12.477305 -12.477305 0.00072825176 0.0011580509 0.0010363458 -9.6414035e-06 -12.477305 0 Loop time of 0.849478 on 1 procs for 364 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 = -12.4764434246 -12.4773054766 -12.4773054766 Force two-norm initial, final = 0.11751 5.39684e-06 Force max component initial, final = 0.11514 3.79797e-06 Final line search alpha, max atom move = 1 3.79797e-06 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78926 | 0.78926 | 0.78926 | 0.0 | 92.91 Neigh | 0.019105 | 0.019105 | 0.019105 | 0.0 | 2.25 Comm | 0.010542 | 0.010542 | 0.010542 | 0.0 | 1.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.05 Other | | 0.03012 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1149099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149099 -12.485171 -12.485171 -13.415911 -1.0808198 -1.1143454 -38.052567 -12.485171 0 1149100 -12.485209 -12.485209 4.9930028 8.2945455 8.0783444 -1.3938816 -12.485209 0 1149200 -12.486135 -12.486135 -1.1375517 -0.81118178 -0.57554543 -2.0259279 -12.486135 0 1149300 -12.486148 -12.486148 -0.13844727 0.27038428 0.24619673 -0.93192281 -12.486148 0 1149400 -12.486151 -12.486151 -0.10395052 0.15423664 -0.032600314 -0.43348787 -12.486151 0 1149500 -12.486153 -12.486153 -0.041853828 -0.043023558 0.03057882 -0.11311675 -12.486153 0 1149600 -12.486153 -12.486153 -0.0039773294 -0.0012819944 -0.067225285 0.056575291 -12.486153 0 1149700 -12.486153 -12.486153 -0.00051737235 -0.038232344 0.0677976 -0.031117373 -12.486153 0 1149800 -12.486153 -12.486153 -0.0050484874 0.0095716544 -0.017984666 -0.0067324507 -12.486153 0 1149900 -12.486153 -12.486153 0.0010936183 0.0015522844 0.00091743829 0.00081113217 -12.486153 0 1150000 -12.486153 -12.486153 0.00051480044 -0.0010940729 0.0028951368 -0.00025666259 -12.486153 0 1150100 -12.486153 -12.486153 0.00010113058 0.00031121829 4.0729326e-05 -4.8555874e-05 -12.486153 0 1150114 -12.486153 -12.486153 3.8849831e-05 0.00013308266 -0.00016110209 0.00014456892 -12.486153 0 Loop time of 2.13653 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 = -12.4851713868 -12.4861532285 -12.4861532285 Force two-norm initial, final = 0.127267 8.87873e-07 Force max component initial, final = 0.124811 5.2814e-07 Final line search alpha, max atom move = 1 5.2814e-07 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9909 | 1.9909 | 1.9909 | 0.0 | 93.19 Neigh | 0.034257 | 0.034257 | 0.034257 | 0.0 | 1.60 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 1.29 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.08253 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1150114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150114 -12.494016 -12.494016 -12.531933 -1.8051795 0.060629351 -35.851249 -12.494016 0 1150200 -12.494906 -12.494906 -0.13900601 -0.66613512 -0.057445218 0.30656232 -12.494906 0 1150300 -12.494916 -12.494916 -0.066346463 -0.075211986 -0.032438333 -0.091389071 -12.494916 0 1150400 -12.494917 -12.494917 -0.035921642 -0.040116507 -0.038790837 -0.028857583 -12.494917 0 1150500 -12.494918 -12.494918 -0.14261673 0.030494393 -0.30347043 -0.15487416 -12.494918 0 1150600 -12.494918 -12.494918 -0.0025044291 0.0017808781 -0.00018817801 -0.0091059873 -12.494918 0 1150700 -12.494918 -12.494918 0.00068597975 -0.00044654249 0.00080115233 0.0017033294 -12.494918 0 1150773 -12.494918 -12.494918 -2.4177281e-05 -8.9508125e-05 -1.3206393e-05 3.0182675e-05 -12.494918 0 Loop time of 2.09381 on 1 procs for 659 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 = -12.4940161442 -12.494917733 -12.494917733 Force two-norm initial, final = 0.120041 3.14223e-07 Force max component initial, final = 0.117524 2.93236e-07 Final line search alpha, max atom move = 1 2.93236e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9498 | 1.9498 | 1.9498 | 0.0 | 93.12 Neigh | 0.024045 | 0.024045 | 0.024045 | 0.0 | 1.15 Comm | 0.029866 | 0.029866 | 0.029866 | 0.0 | 1.43 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.03 Other | | 0.08926 | | | 4.26 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1150773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150773 -12.501893 -12.501893 -10.707091 -2.3749687 1.0760839 -30.822387 -12.501893 0 1150800 -12.50249 -12.50249 -1.5035291 -0.31186455 -2.8209469 -1.3777757 -12.50249 0 1150900 -12.502559 -12.502559 -1.5735569 -0.52703747 -3.0547683 -1.1388651 -12.502559 0 1151000 -12.50256 -12.50256 -0.072180657 -0.12659819 -0.044993572 -0.044950204 -12.50256 0 1151100 -12.50256 -12.50256 0.052100119 0.071176634 0.014547169 0.070576555 -12.50256 0 1151200 -12.50256 -12.50256 -0.015282997 -0.01643264 -0.0072726267 -0.022143723 -12.50256 0 1151300 -12.50256 -12.50256 -0.00054008484 -0.00063880505 0.00085805032 -0.0018394998 -12.50256 0 1151400 -12.50256 -12.50256 4.7825717e-05 5.9256087e-05 0.00037159298 -0.00028737192 -12.50256 0 1151500 -12.50256 -12.50256 -9.7329712e-06 3.5206514e-06 -2.8472845e-05 -4.2467204e-06 -12.50256 0 1151596 -12.50256 -12.50256 -1.589445e-06 -1.9580723e-06 -7.9805398e-07 -2.0122089e-06 -12.50256 0 Loop time of 1.76314 on 1 procs for 823 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 = -12.5018931068 -12.5025604616 -12.5025604616 Force two-norm initial, final = 0.103439 9.56854e-09 Force max component initial, final = 0.100987 6.59339e-09 Final line search alpha, max atom move = 1 6.59339e-09 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6363 | 1.6363 | 1.6363 | 0.0 | 92.81 Neigh | 0.027031 | 0.027031 | 0.027031 | 0.0 | 1.53 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 1.14 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.0788 | | | 4.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1151596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151596 -12.507608 -12.507608 -7.3447436 -3.1001327 2.556728 -21.490826 -12.507608 0 1151600 -12.507745 -12.507745 -9.1152743 12.327627 -6.4046749 -33.268775 -12.507745 0 1151700 -12.507925 -12.507925 -0.55200377 -1.1504565 -0.03189376 -0.47366107 -12.507925 0 1151800 -12.507927 -12.507927 0.11391237 0.08509899 0.16015124 0.09648688 -12.507927 0 1151900 -12.507927 -12.507927 -0.017670171 -0.11698672 0.025720151 0.038256059 -12.507927 0 1152000 -12.507927 -12.507927 -0.0087551988 -0.0087736139 -0.005886256 -0.011605726 -12.507927 0 1152100 -12.507928 -12.507928 -0.00010054561 0.00033241933 0.00031321684 -0.000947273 -12.507928 0 1152158 -12.507928 -12.507928 -0.00070683581 -0.000434208 -8.6288059e-05 -0.0016000114 -12.507928 0 Loop time of 1.13074 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 = -12.5076079531 -12.5079275086 -12.5079275086 Force two-norm initial, final = 0.0730788 5.44391e-06 Force max component initial, final = 0.0703835 5.24052e-06 Final line search alpha, max atom move = 1 5.24052e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 93.78 Neigh | 0.012856 | 0.012856 | 0.012856 | 0.0 | 1.14 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 1.23 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.04284 | | | 3.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1152158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152158 -12.510037 -12.510037 -3.2396254 -5.1466183 4.0786648 -8.6509227 -12.510037 0 1152200 -12.510085 -12.510085 0.37587427 -0.094295285 0.64186756 0.58005054 -12.510085 0 1152300 -12.510087 -12.510087 -0.045145891 -0.035353438 -0.093841657 -0.006242578 -12.510087 0 1152400 -12.510088 -12.510088 0.074877481 0.027571311 0.1297235 0.06733763 -12.510088 0 1152500 -12.510088 -12.510088 -0.045821682 -0.0040304295 -0.099597554 -0.033837061 -12.510088 0 1152600 -12.510088 -12.510088 5.3810004e-05 -0.0036009733 0.0017995483 0.001962855 -12.510088 0 1152700 -12.510088 -12.510088 -5.9155299e-05 -0.00012340906 -3.8125874e-05 -1.5930963e-05 -12.510088 0 1152800 -12.510088 -12.510088 -6.7291638e-06 -4.6005637e-06 -8.1734739e-06 -7.4134539e-06 -12.510088 0 1152883 -12.510088 -12.510088 -7.3959834e-10 -7.7105939e-10 -1.6984262e-09 2.5069053e-10 -12.510088 0 Loop time of 1.4323 on 1 procs for 725 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5100367442 -12.5100878755 -12.5100878755 Force two-norm initial, final = 0.036051 8.5307e-11 Force max component initial, final = 0.0283245 2.62396e-11 Final line search alpha, max atom move = 0.5 1.31198e-11 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 94.75 Neigh | 0.0029707 | 0.0029707 | 0.0029707 | 0.0 | 0.21 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 1.17 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.06 Other | | 0.05457 | | | 3.81 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1152883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152883 -12.508895 -12.508895 1.7101825 -5.9358544 5.5971348 5.4692671 -12.508895 0 1152900 -12.508914 -12.508914 0.58215669 0.90258769 0.43606906 0.40781334 -12.508914 0 1153000 -12.508917 -12.508917 0.0096418448 0.011239545 0.0028993718 0.014786618 -12.508917 0 1153100 -12.508917 -12.508917 0.0011971142 0.0085467103 -0.00071608384 -0.0042392838 -12.508917 0 1153200 -12.508917 -12.508917 -0.0020240567 -0.0016716734 -0.0025886501 -0.0018118466 -12.508917 0 1153300 -12.508917 -12.508917 1.4568303e-05 -6.130884e-05 4.5892135e-05 5.9121613e-05 -12.508917 0 1153323 -12.508917 -12.508917 -3.3544882e-05 -0.00018431976 9.0319602e-06 7.4653156e-05 -12.508917 0 Loop time of 0.870453 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5088948285 -12.5089169568 -12.5089169568 Force two-norm initial, final = 0.032377 6.93917e-07 Force max component initial, final = 0.0194328 6.03557e-07 Final line search alpha, max atom move = 1 6.03557e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82472 | 0.82472 | 0.82472 | 0.0 | 94.75 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.08 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 1.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.05 Other | | 0.03405 | | | 3.91 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1153323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153323 -12.504954 -12.504954 5.8821482 -6.1671181 6.5513018 17.262261 -12.504954 0 1153400 -12.505138 -12.505138 -0.38429372 -0.51861982 0.40758576 -1.0418471 -12.505138 0 1153500 -12.505139 -12.505139 0.010092811 -0.018282625 -0.0095684493 0.058129507 -12.505139 0 1153600 -12.505139 -12.505139 -0.034398393 -0.069231639 -0.053511628 0.01954809 -12.505139 0 1153700 -12.505139 -12.505139 -0.006759258 0.0089347634 -0.010946722 -0.018265815 -12.505139 0 1153800 -12.505139 -12.505139 0.0047578064 0.0090927969 0.0037310158 0.0014496063 -12.505139 0 1153900 -12.505139 -12.505139 -0.0011504512 -0.0019012594 -0.0075910109 0.0060409167 -12.505139 0 1154000 -12.505139 -12.505139 -5.13747e-05 -5.6598976e-05 -9.3012033e-06 -8.822392e-05 -12.505139 0 1154042 -12.505139 -12.505139 4.3610758e-08 2.1618142e-07 -1.8405599e-07 9.8706849e-08 -12.505139 0 Loop time of 1.33277 on 1 procs for 719 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 = -12.504953996 -12.5051393675 -12.5051393675 Force two-norm initial, final = 0.0648293 2.3223e-08 Force max component initial, final = 0.0565164 4.05559e-09 Final line search alpha, max atom move = 0.5 2.02779e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2594 | 1.2594 | 1.2594 | 0.0 | 94.50 Neigh | 0.0038738 | 0.0038738 | 0.0038738 | 0.0 | 0.29 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 1.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.05227 | | | 3.92 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1154042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154042 -12.499523 -12.499523 8.7846659 -5.0695317 6.7714952 24.652034 -12.499523 0 1154100 -12.499872 -12.499872 -0.7559577 -0.31639743 -1.5960443 -0.3554314 -12.499872 0 1154200 -12.499882 -12.499882 0.0086332932 -0.031272223 0.062917425 -0.0057453231 -12.499882 0 1154300 -12.499883 -12.499883 0.0082610018 0.015750243 0.025264567 -0.016231804 -12.499883 0 1154400 -12.499883 -12.499883 0.0095868754 -0.0031480941 0.020638528 0.011270193 -12.499883 0 1154500 -12.499883 -12.499883 -0.00017344456 -0.00092873145 -0.0021166233 0.0025250211 -12.499883 0 1154600 -12.499883 -12.499883 0.0014336868 0.0040228632 0.0015867418 -0.0013085447 -12.499883 0 1154626 -12.499883 -12.499883 -5.0589417e-06 6.0942794e-05 0.00066925973 -0.00074537935 -12.499883 0 Loop time of 1.23712 on 1 procs for 584 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 = -12.4995231443 -12.4998826647 -12.4998826647 Force two-norm initial, final = 0.0869926 3.49761e-06 Force max component initial, final = 0.0807261 2.4407e-06 Final line search alpha, max atom move = 1 2.4407e-06 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 93.43 Neigh | 0.0063453 | 0.0063453 | 0.0063453 | 0.0 | 0.51 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 1.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.05 Other | | 0.06021 | | | 4.87 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1154626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154626 -12.493726 -12.493726 9.3679231 -5.4609166 6.3692987 27.195387 -12.493726 0 1154700 -12.494145 -12.494145 -0.78511768 -0.052853729 -1.0587513 -1.243748 -12.494145 0 1154800 -12.494151 -12.494151 -0.050423456 -0.049968376 -0.30507128 0.20376928 -12.494151 0 1154900 -12.494152 -12.494152 -0.014286554 -0.0052612453 -0.072101079 0.034502662 -12.494152 0 1155000 -12.494152 -12.494152 -0.0010279339 -0.0033469138 0.00060074825 -0.00033763616 -12.494152 0 1155100 -12.494152 -12.494152 0.0082480572 -0.0055255183 8.4101982e-05 0.030185588 -12.494152 0 1155200 -12.494152 -12.494152 0.010481055 0.0073373869 0.0049540432 0.019151735 -12.494152 0 1155300 -12.494152 -12.494152 0.0068653911 0.006452879 0.0069270002 0.0072162943 -12.494152 0 1155400 -12.494152 -12.494152 -0.0080322709 -0.0086324734 -0.015298897 -0.00016544278 -12.494152 0 1155500 -12.494152 -12.494152 0.0012766786 0.0052375794 0.00014262787 -0.0015501713 -12.494152 0 1155600 -12.494152 -12.494152 0.0017299686 0.00067073052 0.001866813 0.0026523622 -12.494152 0 1155700 -12.494152 -12.494152 -0.0031535491 -0.0024399412 -0.0037176893 -0.0033030168 -12.494152 0 1155800 -12.494152 -12.494152 -0.00015073416 -0.0001499155 -0.00021529818 -8.6988811e-05 -12.494152 0 1155830 -12.494152 -12.494152 -7.57905e-06 -1.3593015e-05 -9.7008829e-06 5.5674834e-07 -12.494152 0 Loop time of 2.44944 on 1 procs for 1204 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 = -12.4937255393 -12.4941517241 -12.4941517241 Force two-norm initial, final = 0.0950248 5.7463e-08 Force max component initial, final = 0.0890806 4.45456e-08 Final line search alpha, max atom move = 1 4.45456e-08 Iterations, force evaluations = 1204 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3166 | 2.3166 | 2.3166 | 0.0 | 94.58 Neigh | 0.01148 | 0.01148 | 0.01148 | 0.0 | 0.47 Comm | 0.02888 | 0.02888 | 0.02888 | 0.0 | 1.18 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.05 Other | | 0.09113 | | | 3.72 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1155830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155830 -12.48823 -12.48823 9.0892655 -4.7448924 5.6013213 26.411368 -12.48823 0 1155900 -12.488622 -12.488622 0.19405773 0.22900612 0.32268649 0.030480585 -12.488622 0 1156000 -12.488626 -12.488626 -0.020861087 0.048195333 -0.043511677 -0.067266917 -12.488626 0 1156100 -12.488626 -12.488626 0.057016886 0.13341316 0.044607506 -0.0069700123 -12.488626 0 1156200 -12.488626 -12.488626 -0.078622663 -0.11059711 -0.044361782 -0.080909098 -12.488626 0 1156300 -12.488627 -12.488627 0.022985064 0.016998535 0.031229362 0.020727294 -12.488627 0 1156400 -12.488627 -12.488627 0.0044525885 0.0054757863 0.0045450643 0.003336915 -12.488627 0 1156500 -12.488627 -12.488627 0.0023000036 0.003563817 0.00059420367 0.0027419902 -12.488627 0 1156550 -12.488627 -12.488627 1.8913968e-07 1.6985769e-06 -5.464819e-06 4.3336612e-06 -12.488627 0 Loop time of 1.4529 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4882302243 -12.4886265341 -12.4886265341 Force two-norm initial, final = 0.0915499 3.16449e-07 Force max component initial, final = 0.08654 7.41092e-08 Final line search alpha, max atom move = 0.5 3.70546e-08 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 94.05 Neigh | 0.012334 | 0.012334 | 0.012334 | 0.0 | 0.85 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 1.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.05573 | | | 3.84 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1156550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156550 -12.483428 -12.483428 7.7054628 -4.5357839 4.3548122 23.29736 -12.483428 0 1156600 -12.483722 -12.483722 -0.52805436 -2.4346506 0.78500673 0.065480794 -12.483722 0 1156700 -12.483735 -12.483735 -0.20642163 -0.22609116 -0.24126707 -0.15190666 -12.483735 0 1156800 -12.483735 -12.483735 -0.0031020275 0.029182607 0.035872664 -0.074361354 -12.483735 0 1156900 -12.483735 -12.483735 0.074272796 0.067973645 0.086550518 0.068294225 -12.483735 0 1157000 -12.483735 -12.483735 -0.0015452463 -0.002540594 -0.00040256659 -0.0016925783 -12.483735 0 1157100 -12.483735 -12.483735 -0.00040592451 -0.00063054045 -0.00019117328 -0.00039605981 -12.483735 0 1157200 -12.483735 -12.483735 -9.7854237e-06 -1.3589041e-05 -1.0432131e-05 -5.3350988e-06 -12.483735 0 1157267 -12.483735 -12.483735 -5.1117887e-08 -1.0746283e-07 1.0440704e-07 -1.5029787e-07 -12.483735 0 Loop time of 1.35548 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4834281616 -12.4837352962 -12.4837352962 Force two-norm initial, final = 0.0805926 1.20342e-08 Force max component initial, final = 0.0763608 2.7587e-09 Final line search alpha, max atom move = 0.5 1.37935e-09 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 94.41 Neigh | 0.0066013 | 0.0066013 | 0.0066013 | 0.0 | 0.49 Comm | 0.016508 | 0.016508 | 0.016508 | 0.0 | 1.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.05182 | | | 3.82 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1157267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157267 -12.479523 -12.479523 6.5756957 -3.1244029 3.6456701 19.20582 -12.479523 0 1157300 -12.479718 -12.479718 -0.42789728 -0.022064433 -0.32621539 -0.93541202 -12.479718 0 1157400 -12.479731 -12.479731 0.049958645 0.037810292 0.11607136 -0.0040057168 -12.479731 0 1157500 -12.479732 -12.479732 0.047239162 0.23435402 0.17660765 -0.26924418 -12.479732 0 1157600 -12.479732 -12.479732 0.066736616 0.089245479 0.115394 -0.0044296336 -12.479732 0 1157700 -12.479732 -12.479732 -0.0052720387 0.0027777834 -0.0041656259 -0.014428274 -12.479732 0 1157800 -12.479732 -12.479732 -0.0066817515 -9.7754293e-05 0.0067013113 -0.026648811 -12.479732 0 1157900 -12.479732 -12.479732 -0.00036271709 -0.0012527766 0.00050521719 -0.00034059185 -12.479732 0 1158000 -12.479732 -12.479732 -0.00074928986 -0.0021154784 -0.00059333345 0.00046094224 -12.479732 0 1158100 -12.479732 -12.479732 2.1069908e-05 2.4585625e-05 2.0454975e-05 1.8169124e-05 -12.479732 0 1158200 -12.479732 -12.479732 -7.5017324e-07 -4.0230767e-07 -9.2386552e-07 -9.2434653e-07 -12.479732 0 1158300 -12.479732 -12.479732 8.7006142e-10 -2.4873394e-09 -7.5794702e-10 5.8554707e-09 -12.479732 0 1158324 -12.479732 -12.479732 6.634299e-10 6.059078e-10 7.0910524e-10 6.7527665e-10 -12.479732 0 Loop time of 2.04411 on 1 procs for 1057 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 = -12.4795233124 -12.4797324307 -12.4797324307 Force two-norm initial, final = 0.0661258 4.68478e-12 Force max component initial, final = 0.0629676 2.32534e-12 Final line search alpha, max atom move = 1 2.32534e-12 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9367 | 1.9367 | 1.9367 | 0.0 | 94.75 Neigh | 0.0070252 | 0.0070252 | 0.0070252 | 0.0 | 0.34 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 1.17 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.05 Other | | 0.07533 | | | 3.68 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1158324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158324 -12.476607 -12.476607 5.2454534 -1.8465285 3.0918152 14.491074 -12.476607 0 1158400 -12.476726 -12.476726 0.1559624 0.089388005 0.16683665 0.21166254 -12.476726 0 1158500 -12.476726 -12.476726 -0.030141498 0.10555916 -0.14873337 -0.047250287 -12.476726 0 1158600 -12.476726 -12.476726 -0.025602746 -0.0018033931 0.042461267 -0.11746611 -12.476726 0 1158700 -12.476726 -12.476726 -0.0047033005 -0.018017834 -0.0043712558 0.0082791882 -12.476726 0 1158800 -12.476726 -12.476726 0.006503625 0.0090954475 0.0025414559 0.0078739715 -12.476726 0 1158900 -12.476726 -12.476726 -0.0032762204 -0.0037559393 0.0086340519 -0.014706774 -12.476726 0 1159000 -12.476726 -12.476726 -0.0034408759 -0.0033197415 -0.011542399 0.0045395126 -12.476726 0 1159100 -12.476726 -12.476726 0.0013511858 -0.00010194896 0.002847353 0.0013081533 -12.476726 0 1159200 -12.476726 -12.476726 7.8903923e-05 8.1101608e-05 8.3311922e-05 7.229824e-05 -12.476726 0 1159284 -12.476726 -12.476726 5.9835116e-05 0.00010772025 1.3966229e-05 5.7818869e-05 -12.476726 0 Loop time of 1.92827 on 1 procs for 960 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 = -12.4766065335 -12.4767264129 -12.4767264129 Force two-norm initial, final = 0.0498734 4.64244e-07 Force max component initial, final = 0.0475215 3.53333e-07 Final line search alpha, max atom move = 1 3.53333e-07 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8246 | 1.8246 | 1.8246 | 0.0 | 94.62 Neigh | 0.0068583 | 0.0068583 | 0.0068583 | 0.0 | 0.36 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.18 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.05 Other | | 0.07306 | | | 3.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1159284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159284 -12.474718 -12.474718 3.8353199 -0.81429985 2.1165311 10.203728 -12.474718 0 1159300 -12.474764 -12.474764 -0.059221344 0.57242097 -0.037856632 -0.71222837 -12.474764 0 1159400 -12.474773 -12.474773 -0.012725051 0.015056072 -0.063667462 0.010436237 -12.474773 0 1159500 -12.474773 -12.474773 -0.044515776 -0.024658679 -0.060046105 -0.048842546 -12.474773 0 1159600 -12.474773 -12.474773 -0.01909831 -0.0061365615 -0.017787545 -0.033370824 -12.474773 0 1159700 -12.474773 -12.474773 -3.2158672e-05 -0.0001509039 8.2124612e-05 -2.7696726e-05 -12.474773 0 1159800 -12.474773 -12.474773 -7.3869599e-05 -9.278211e-05 -8.6912672e-05 -4.1914016e-05 -12.474773 0 1159900 -12.474773 -12.474773 9.0970993e-07 -4.7796522e-06 1.3505695e-06 6.1582125e-06 -12.474773 0 1160000 -12.474773 -12.474773 4.579591e-07 4.1093223e-07 2.9784376e-07 6.6510131e-07 -12.474773 0 Loop time of 2.50972 on 1 procs for 716 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 = -12.4747184578 -12.4747734694 -12.4747734694 Force two-norm initial, final = 0.034835 2.74746e-09 Force max component initial, final = 0.0334683 2.18155e-09 Final line search alpha, max atom move = 1 2.18155e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3266 | 2.3266 | 2.3266 | 0.0 | 92.70 Neigh | 0.0050731 | 0.0050731 | 0.0050731 | 0.0 | 0.20 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 1.33 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.03 Other | | 0.1436 | | | 5.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1160000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160000 -12.473896 -12.473896 1.0458113 -0.96722495 0.89897359 3.2056854 -12.473896 0 1160100 -12.473903 -12.473903 0.024266204 0.11867764 -0.018785072 -0.027093955 -12.473903 0 1160200 -12.473903 -12.473903 0.0030236857 0.0097975529 0.0036992769 -0.0044257729 -12.473903 0 1160300 -12.473903 -12.473903 0.00032580434 0.001315797 -0.00023268124 -0.00010570273 -12.473903 0 1160400 -12.473903 -12.473903 -0.00027435474 -0.00071256654 -0.00058318958 0.00047269191 -12.473903 0 1160500 -12.473903 -12.473903 9.894893e-06 8.5125285e-05 9.126956e-05 -0.00014671017 -12.473903 0 1160600 -12.473903 -12.473903 2.6732778e-06 -1.9320445e-06 -6.2140689e-07 1.0573285e-05 -12.473903 0 1160664 -12.473903 -12.473903 1.0908767e-05 7.3930844e-06 8.4325318e-06 1.6900685e-05 -12.473903 0 Loop time of 1.44857 on 1 procs for 664 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 = -12.4738955108 -12.4739034944 -12.4739034944 Force two-norm initial, final = 0.0116555 6.67257e-08 Force max component initial, final = 0.0105162 5.54423e-08 Final line search alpha, max atom move = 1 5.54423e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 95.42 Neigh | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.10 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 1.05 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.04908 | | | 3.39 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1160664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160664 -12.474096 -12.474096 -0.67407879 0.065677297 -0.93325837 -1.1546553 -12.474096 0 1160700 -12.474096 -12.474096 -0.014409576 0.038572045 0.018957246 -0.10075802 -12.474096 0 1160800 -12.474096 -12.474096 0.00082218516 0.00021201308 -0.00061565514 0.0028701975 -12.474096 0 1160900 -12.474096 -12.474096 -5.2544881e-05 -1.0148244e-05 6.5376716e-05 -0.00021286311 -12.474096 0 1161000 -12.474096 -12.474096 2.4304558e-05 -6.6416754e-05 2.4904617e-05 0.00011442581 -12.474096 0 1161025 -12.474096 -12.474096 7.7859006e-09 2.3845527e-07 -4.2057814e-07 2.0548057e-07 -12.474096 0 Loop time of 0.744359 on 1 procs for 361 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4740956466 -12.4740964716 -12.4740964716 Force two-norm initial, final = 0.00493352 2.09902e-08 Force max component initial, final = 0.00378799 4.6845e-09 Final line search alpha, max atom move = 0.5 2.34225e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71006 | 0.71006 | 0.71006 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080574 | 0.0080574 | 0.0080574 | 0.0 | 1.08 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.05 Other | | 0.02582 | | | 3.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1161025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161025 -12.475316 -12.475316 -2.0022675 0.96328334 -1.0347853 -5.9353006 -12.475316 0 1161100 -12.475337 -12.475337 -0.0028782117 -0.10061117 0.04418394 0.047792599 -12.475337 0 1161200 -12.475338 -12.475338 -0.068093803 -0.082818545 -0.064955338 -0.056507528 -12.475338 0 1161300 -12.475338 -12.475338 0.0083498604 0.002251927 0.040691114 -0.01789346 -12.475338 0 1161400 -12.475338 -12.475338 0.00083890785 0.000441628 0.0049146056 -0.0028395101 -12.475338 0 1161500 -12.475338 -12.475338 -0.00051371597 0.003404452 -0.0043414445 -0.00060415545 -12.475338 0 1161600 -12.475338 -12.475338 0.0012021171 -0.0008003838 -0.00087543654 0.0052821716 -12.475338 0 1161700 -12.475338 -12.475338 -0.0012667487 -0.0010683758 -0.0012257259 -0.0015061443 -12.475338 0 1161800 -12.475338 -12.475338 3.2831845e-07 -9.2290235e-05 -1.1662091e-05 0.00010493728 -12.475338 0 1161900 -12.475338 -12.475338 -1.5713281e-06 -1.7196142e-06 -8.1804396e-07 -2.1763262e-06 -12.475338 0 1162000 -12.475338 -12.475338 2.2788783e-08 4.164785e-08 5.2178648e-08 -2.5460151e-08 -12.475338 0 1162034 -12.475338 -12.475338 1.0886195e-08 1.0882858e-08 -2.0795939e-08 4.2571665e-08 -12.475338 0 Loop time of 2.06919 on 1 procs for 1009 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 = -12.4753160252 -12.4753376281 -12.4753376281 Force two-norm initial, final = 0.0203865 1.6018e-10 Force max component initial, final = 0.019471 1.39659e-10 Final line search alpha, max atom move = 1 1.39659e-10 Iterations, force evaluations = 1009 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9613 | 1.9613 | 1.9613 | 0.0 | 94.78 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.12 Comm | 0.028342 | 0.028342 | 0.028342 | 0.0 | 1.37 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.07604 | | | 3.68 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1162034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162034 -12.477532 -12.477532 -3.5904394 1.7130482 -1.8613997 -10.622967 -12.477532 0 1162100 -12.477601 -12.477601 -0.074947364 -0.16763631 0.1194051 -0.17661088 -12.477601 0 1162200 -12.477602 -12.477602 0.0080223426 0.014090942 -0.056147161 0.066123247 -12.477602 0 1162300 -12.477602 -12.477602 0.0062109447 0.032277383 -0.0060277632 -0.0076167858 -12.477602 0 1162400 -12.477602 -12.477602 -0.0021823338 0.0026080805 -0.0027832406 -0.0063718413 -12.477602 0 1162500 -12.477602 -12.477602 -0.00018433771 -4.4268373e-07 2.4005595e-05 -0.00057657604 -12.477602 0 1162600 -12.477602 -12.477602 -1.2712268e-05 -1.9444732e-06 2.3770593e-05 -5.9962925e-05 -12.477602 0 1162694 -12.477602 -12.477602 -4.6096244e-06 -9.2920654e-06 -1.0517437e-05 5.9806295e-06 -12.477602 0 Loop time of 1.68063 on 1 procs for 660 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 = -12.4775317718 -12.4776023039 -12.4776023039 Force two-norm initial, final = 0.0364868 5.90314e-08 Force max component initial, final = 0.0348463 3.44956e-08 Final line search alpha, max atom move = 1 3.44956e-08 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6051 | 1.6051 | 1.6051 | 0.0 | 95.51 Neigh | 0.0046086 | 0.0046086 | 0.0046086 | 0.0 | 0.27 Comm | 0.016796 | 0.016796 | 0.016796 | 0.0 | 1.00 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.05329 | | | 3.17 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1162694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162694 -12.480737 -12.480737 -5.4250615 1.9957185 -3.1515073 -15.119396 -12.480737 0 1162700 -12.480833 -12.480833 -3.0553527 -2.9688888 -2.5206398 -3.6765295 -12.480833 0 1162800 -12.48088 -12.48088 -0.21030676 -0.25182944 -0.26759379 -0.11149705 -12.48088 0 1162900 -12.480881 -12.480881 -0.090442782 -0.0061447042 -0.18006032 -0.085123321 -12.480881 0 1163000 -12.480881 -12.480881 -0.096404455 -0.023725929 -0.064938946 -0.20054849 -12.480881 0 1163100 -12.480883 -12.480883 -0.062945293 0.0072057154 -0.17056277 -0.025478825 -12.480883 0 1163200 -12.480883 -12.480883 -0.021563907 -0.025490305 0.0068070355 -0.046008452 -12.480883 0 1163300 -12.480883 -12.480883 -0.0055053594 -0.011134937 -0.010209236 0.0048280946 -12.480883 0 1163400 -12.480883 -12.480883 0.00021193177 0.00020042267 0.00019182153 0.00024355111 -12.480883 0 1163500 -12.480883 -12.480883 -0.002087882 -0.0034426713 -0.0022666554 -0.00055431937 -12.480883 0 1163600 -12.480883 -12.480883 7.4036857e-05 7.0069232e-05 0.0001028517 4.9189643e-05 -12.480883 0 1163656 -12.480883 -12.480883 1.3677397e-05 -1.3160573e-05 1.3526346e-05 4.0666419e-05 -12.480883 0 Loop time of 2.96552 on 1 procs for 962 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4807370938 -12.4808828714 -12.4808828714 Force two-norm initial, final = 0.0520291 1.66447e-07 Force max component initial, final = 0.0495886 1.33378e-07 Final line search alpha, max atom move = 1 1.33378e-07 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7752 | 2.7752 | 2.7752 | 0.0 | 93.58 Neigh | 0.0050957 | 0.0050957 | 0.0050957 | 0.0 | 0.17 Comm | 0.055888 | 0.055888 | 0.055888 | 0.0 | 1.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.03 Other | | 0.1281 | | | 4.32 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1163656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163656 -12.484931 -12.484931 -4.75736 4.7144091 -2.1176909 -16.868798 -12.484931 0 1163700 -12.485127 -12.485127 0.038155982 -0.35142757 0.37077277 0.095122743 -12.485127 0 1163800 -12.485137 -12.485137 0.026302757 -0.01819369 -0.0084251856 0.10552715 -12.485137 0 1163900 -12.485137 -12.485137 -0.045952473 -0.16941006 -0.077751463 0.10930411 -12.485137 0 1164000 -12.485137 -12.485137 -0.083247289 -0.083465806 -0.13485475 -0.031421316 -12.485137 0 1164100 -12.485137 -12.485137 0.012281076 0.035581601 0.017847236 -0.01658561 -12.485137 0 1164200 -12.485137 -12.485137 0.00027137453 -4.249518e-05 -0.00040702348 0.0012636422 -12.485137 0 1164300 -12.485137 -12.485137 -0.00012094528 1.1799436e-05 -9.9391936e-05 -0.00027524333 -12.485137 0 1164362 -12.485137 -12.485137 -2.5687226e-09 3.3886812e-08 -5.1352343e-08 9.7593629e-09 -12.485137 0 Loop time of 2.35446 on 1 procs for 706 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4849312563 -12.4851374617 -12.4851374617 Force two-norm initial, final = 0.0590924 1.88271e-08 Force max component initial, final = 0.0553142 4.28891e-09 Final line search alpha, max atom move = 0.5 2.14445e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2212 | 2.2212 | 2.2212 | 0.0 | 94.34 Neigh | 0.0070159 | 0.0070159 | 0.0070159 | 0.0 | 0.30 Comm | 0.030392 | 0.030392 | 0.030392 | 0.0 | 1.29 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.03 Other | | 0.09496 | | | 4.03 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1164362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164362 -12.48991 -12.48991 -7.5002129 3.7335983 -4.3544448 -21.879792 -12.48991 0 1164400 -12.490205 -12.490205 0.36397579 1.1286778 -0.77865375 0.7419033 -12.490205 0 1164500 -12.490229 -12.490229 -0.018942842 -0.017975383 -0.016288912 -0.022564231 -12.490229 0 1164600 -12.490229 -12.490229 0.033198899 0.064853363 -0.0086558062 0.043399141 -12.490229 0 1164700 -12.490229 -12.490229 0.020387745 0.055560509 0.015736767 -0.01013404 -12.490229 0 1164800 -12.490229 -12.490229 -0.0052963418 -0.0081235182 -0.0052232938 -0.0025422133 -12.490229 0 1164900 -12.490229 -12.490229 0.00034579271 0.00099221495 0.0032639245 -0.0032187614 -12.490229 0 1165000 -12.490229 -12.490229 0.00058122562 0.00016973801 0.00057108838 0.0010028505 -12.490229 0 1165074 -12.490229 -12.490229 -1.8757568e-05 -2.0261631e-05 -1.8679671e-05 -1.7331403e-05 -12.490229 0 Loop time of 1.67474 on 1 procs for 712 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4899101959 -12.4902290524 -12.4902290524 Force two-norm initial, final = 0.0755565 2.84055e-07 Force max component initial, final = 0.071731 7.06155e-08 Final line search alpha, max atom move = 0.5 3.53078e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 93.64 Neigh | 0.011997 | 0.011997 | 0.011997 | 0.0 | 0.72 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 1.11 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.07497 | | | 4.48 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165074 -12.495471 -12.495471 -8.8038292 3.2478608 -5.0751277 -24.584221 -12.495471 0 1165100 -12.495829 -12.495829 -0.56145396 -0.19658476 0.33389105 -1.8216682 -12.495829 0 1165200 -12.495862 -12.495862 0.27782799 -0.19977718 1.0743094 -0.041048249 -12.495862 0 1165300 -12.495865 -12.495865 0.25402198 0.31838111 0.15052695 0.29315788 -12.495865 0 1165400 -12.495865 -12.495865 0.12150353 0.13680713 0.27570464 -0.048001174 -12.495865 0 1165500 -12.495866 -12.495866 0.038872487 -0.0043576529 0.12078541 0.00018970289 -12.495866 0 1165600 -12.495866 -12.495866 3.3376747e-05 -6.9777748e-05 1.388278e-05 0.00015602521 -12.495866 0 1165700 -12.495866 -12.495866 2.7568036e-06 9.0999574e-06 -2.1922604e-05 2.1093058e-05 -12.495866 0 1165733 -12.495866 -12.495866 -4.9794592e-06 2.5424956e-07 -9.2321751e-06 -5.9604521e-06 -12.495866 0 Loop time of 2.34374 on 1 procs for 659 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 = -12.495471192 -12.4958656037 -12.4958656037 Force two-norm initial, final = 0.0844731 3.60557e-08 Force max component initial, final = 0.0805729 3.02492e-08 Final line search alpha, max atom move = 1 3.02492e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2097 | 2.2097 | 2.2097 | 0.0 | 94.28 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 0.54 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 0.72 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.1037 | | | 4.42 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1165733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165733 -12.501095 -12.501095 -8.0134699 4.9251017 -5.6482194 -23.317292 -12.501095 0 1165800 -12.501462 -12.501462 0.098514135 -0.12194317 0.0095743205 0.40791125 -12.501462 0 1165900 -12.501468 -12.501468 0.050005581 -0.021919202 0.047530634 0.12440531 -12.501468 0 1166000 -12.501468 -12.501468 0.0073684756 0.017793755 -0.02272933 0.027041002 -12.501468 0 1166100 -12.501468 -12.501468 -0.049717563 -0.043158268 -0.07170308 -0.034291341 -12.501468 0 1166200 -12.501468 -12.501468 -0.0019953967 -0.0024159595 -0.0021765388 -0.0013936919 -12.501468 0 1166300 -12.501468 -12.501468 -2.3717262e-06 -8.4998233e-06 -5.8333217e-06 7.2179665e-06 -12.501468 0 1166317 -12.501468 -12.501468 1.2726718e-05 -4.1329546e-05 -5.9753261e-06 8.5485025e-05 -12.501468 0 Loop time of 1.39009 on 1 procs for 584 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 = -12.5010945274 -12.501468436 -12.501468436 Force two-norm initial, final = 0.0817643 3.12762e-07 Force max component initial, final = 0.0763945 2.80092e-07 Final line search alpha, max atom move = 1 2.80092e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 94.63 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 0.81 Comm | 0.015243 | 0.015243 | 0.015243 | 0.0 | 1.10 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.04742 | | | 3.41 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166317 -12.505963 -12.505963 -7.1171671 4.4596639 -5.9329996 -19.878166 -12.505963 0 1166400 -12.506229 -12.506229 -1.4144594 -2.8245097 -1.5555011 0.13663253 -12.506229 0 1166500 -12.506237 -12.506237 -0.015546562 -0.063099578 -0.024786536 0.04124643 -12.506237 0 1166600 -12.506237 -12.506237 -0.022998391 -0.040208253 -0.016420962 -0.012365957 -12.506237 0 1166700 -12.506237 -12.506237 -0.012917234 0.0079527177 -0.01928133 -0.02742309 -12.506237 0 1166800 -12.506237 -12.506237 -0.0013204944 -0.0046870646 0.0053308239 -0.0046052426 -12.506237 0 1166900 -12.506237 -12.506237 -0.00051497454 0.00018715621 -0.001212534 -0.00051954588 -12.506237 0 1167000 -12.506237 -12.506237 -4.4508197e-06 -2.0549877e-05 1.1908305e-05 -4.7108872e-06 -12.506237 0 1167021 -12.506237 -12.506237 -4.0087866e-07 3.0543195e-07 -1.149301e-06 -3.5876692e-07 -12.506237 0 Loop time of 2.2173 on 1 procs for 704 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5059627096 -12.5062366618 -12.5062366618 Force two-norm initial, final = 0.0707998 9.53253e-09 Force max component initial, final = 0.0651068 3.76374e-09 Final line search alpha, max atom move = 0.5 1.88187e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1099 | 2.1099 | 2.1099 | 0.0 | 95.16 Neigh | 0.011504 | 0.011504 | 0.011504 | 0.0 | 0.52 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 0.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.07618 | | | 3.44 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167021 -12.508946 -12.508946 -4.0183366 5.6572055 -5.7486946 -11.963521 -12.508946 0 1167100 -12.509044 -12.509044 -0.078794094 0.17406594 -0.55310449 0.14265627 -12.509044 0 1167200 -12.509049 -12.509049 -0.43181773 -0.0054889574 -0.84318662 -0.4467776 -12.509049 0 1167300 -12.50905 -12.50905 -0.03143497 0.0022630121 -0.088573073 -0.007994848 -12.50905 0 1167400 -12.50905 -12.50905 0.027804256 0.035319654 0.011904353 0.03618876 -12.50905 0 1167500 -12.50905 -12.50905 0.0023104519 0.0077981517 0.0046695927 -0.0055363885 -12.50905 0 1167600 -12.50905 -12.50905 0.0022219108 -0.001522856 0.0064038709 0.0017847175 -12.50905 0 1167700 -12.50905 -12.50905 0.00077267888 0.00015321706 0.0013141171 0.00085070249 -12.50905 0 1167800 -12.50905 -12.50905 -0.00024425829 -0.00048593542 -0.00044498718 0.00019814774 -12.50905 0 1167900 -12.50905 -12.50905 -8.0502247e-06 -2.4305546e-05 -2.3545934e-05 2.3700806e-05 -12.50905 0 1167927 -12.50905 -12.50905 -7.1427188e-06 -6.1829716e-06 -5.6212191e-06 -9.6239656e-06 -12.50905 0 Loop time of 2.23304 on 1 procs for 906 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 = -12.5089460926 -12.5090500055 -12.5090500055 Force two-norm initial, final = 0.0479533 4.89806e-08 Force max component initial, final = 0.0391737 3.15142e-08 Final line search alpha, max atom move = 1 3.15142e-08 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0996 | 2.0996 | 2.0996 | 0.0 | 94.03 Neigh | 0.007555 | 0.007555 | 0.007555 | 0.0 | 0.34 Comm | 0.02515 | 0.02515 | 0.02515 | 0.0 | 1.13 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.09952 | | | 4.46 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1167927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167927 -12.508915 -12.508915 0.30142273 5.6304339 -5.00811 0.28194432 -12.508915 0 1168000 -12.508917 -12.508917 -0.018587281 -0.0054447274 -0.022343473 -0.027973642 -12.508917 0 1168100 -12.508917 -12.508917 9.6852402e-05 -0.00013501863 0.00082871497 -0.00040313913 -12.508917 0 1168200 -12.508917 -12.508917 1.0901583e-05 4.6769937e-06 3.7670693e-06 2.4260685e-05 -12.508917 0 1168203 -12.508917 -12.508917 5.8257171e-06 -4.6672332e-05 2.8056637e-05 3.6092847e-05 -12.508917 0 Loop time of 1.13613 on 1 procs for 276 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 = -12.5089151141 -12.5089174045 -12.5089174045 Force two-norm initial, final = 0.0246882 2.1708e-07 Force max component initial, final = 0.0184334 1.52781e-07 Final line search alpha, max atom move = 1 1.52781e-07 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067933 | 0.0067933 | 0.0067933 | 0.0 | 0.60 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.03 Other | | 0.02277 | | | 2.00 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1168203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168203 -12.505342 -12.505342 5.5273445 5.201049 -3.9190372 15.300022 -12.505342 0 1168300 -12.505486 -12.505486 0.028279777 -0.17539933 0.10171348 0.15852518 -12.505486 0 1168400 -12.505487 -12.505487 0.078627232 0.0023149822 0.065851096 0.16771562 -12.505487 0 1168500 -12.505488 -12.505488 0.0019021773 -0.23773495 0.10922524 0.13421624 -12.505488 0 1168600 -12.505488 -12.505488 -0.01082542 -0.043013931 -0.0066540529 0.017191725 -12.505488 0 1168700 -12.505489 -12.505489 -0.00059646307 -0.00095254681 -0.00051442985 -0.00032241257 -12.505489 0 1168800 -12.505489 -12.505489 -9.5761794e-06 -1.175498e-05 2.2151839e-05 -3.9125396e-05 -12.505489 0 1168804 -12.505489 -12.505489 -1.7522397e-06 9.0240649e-08 -2.4093986e-06 -2.9375611e-06 -12.505489 0 Loop time of 1.76596 on 1 procs for 601 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.505342096 -12.5054885058 -12.5054885058 Force two-norm initial, final = 0.0554569 1.66143e-08 Force max component initial, final = 0.0500911 9.61693e-09 Final line search alpha, max atom move = 0.5 4.80847e-09 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6799 | 1.6799 | 1.6799 | 0.0 | 95.13 Neigh | 0.0069869 | 0.0069869 | 0.0069869 | 0.0 | 0.40 Comm | 0.015209 | 0.015209 | 0.015209 | 0.0 | 0.86 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.03 Other | | 0.06316 | | | 3.58 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1168804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168804 -12.498699 -12.498699 10.0594 2.9266776 -2.2702401 29.521764 -12.498699 0 1168900 -12.499209 -12.499209 0.030479932 -0.049598939 0.003782457 0.13725628 -12.499209 0 1169000 -12.49921 -12.49921 0.002965745 0.013382558 0.043543871 -0.048029194 -12.49921 0 1169100 -12.49921 -12.49921 -0.054747466 -0.063991227 -0.14988015 0.049628974 -12.49921 0 1169200 -12.49921 -12.49921 -0.012037195 -0.0024684513 -0.013195103 -0.020448032 -12.49921 0 1169300 -12.49921 -12.49921 -0.00089782875 -0.0022353521 -0.0010923899 0.00063425576 -12.49921 0 1169400 -12.49921 -12.49921 -4.6780578e-07 -0.00011084122 0.00021916327 -0.00010972546 -12.49921 0 1169500 -12.49921 -12.49921 0.0001061759 0.00014235868 -0.00019422494 0.00037039395 -12.49921 0 1169510 -12.49921 -12.49921 -5.7641427e-08 -1.0503962e-08 -3.4123975e-07 1.7881943e-07 -12.49921 0 Loop time of 1.60878 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4986986277 -12.4992096202 -12.4992096202 Force two-norm initial, final = 0.0995121 7.53503e-08 Force max component initial, final = 0.0966695 1.77352e-08 Final line search alpha, max atom move = 0.5 8.86761e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5245 | 1.5245 | 1.5245 | 0.0 | 94.76 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 0.66 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 1.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.05515 | | | 3.43 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1169510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169510 -12.490233 -12.490233 13.757184 2.1116041 -0.79959062 39.959537 -12.490233 0 1169600 -12.491113 -12.491113 0.10332435 0.097793451 0.70243996 -0.49026036 -12.491113 0 1169700 -12.491117 -12.491117 0.13997609 -0.059166426 0.031516632 0.44757807 -12.491117 0 1169800 -12.491119 -12.491119 0.00319328 0.13502246 -0.10652759 -0.018915023 -12.491119 0 1169900 -12.49112 -12.49112 0.0089967673 0.04396884 -0.044326901 0.027348363 -12.49112 0 1170000 -12.49112 -12.49112 -0.0050579796 0.0025354011 -0.011375971 -0.0063333694 -12.49112 0 1170100 -12.49112 -12.49112 0.012100176 0.012287037 0.0046167128 0.019396777 -12.49112 0 1170200 -12.49112 -12.49112 -0.0064981766 -0.012024957 0.00075450052 -0.0082240734 -12.49112 0 1170300 -12.49112 -12.49112 -0.0001527248 0.00069936265 0.00020289236 -0.0013604294 -12.49112 0 1170400 -12.49112 -12.49112 -3.7192033e-06 -1.5382591e-06 1.7052562e-07 -9.7898765e-06 -12.49112 0 1170452 -12.49112 -12.49112 -3.2846537e-06 -1.1114108e-06 -9.9254954e-07 -7.7500007e-06 -12.49112 0 Loop time of 2.21134 on 1 procs for 942 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4902328387 -12.4911204203 -12.4911204203 Force two-norm initial, final = 0.133875 2.63149e-08 Force max component initial, final = 0.130891 2.53837e-08 Final line search alpha, max atom move = 1 2.53837e-08 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0968 | 2.0968 | 2.0968 | 0.0 | 94.82 Neigh | 0.014526 | 0.014526 | 0.014526 | 0.0 | 0.66 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 1.08 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.04 Other | | 0.07498 | | | 3.39 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1170452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170452 -12.481277 -12.481277 15.548002 1.3324311 0.21454219 45.097032 -12.481277 0 1170500 -12.482324 -12.482324 -1.2986579 -1.89614 -1.1728153 -0.82701846 -12.482324 0 1170600 -12.482365 -12.482365 0.29128627 0.67283936 1.1549458 -0.95392635 -12.482365 0 1170700 -12.482365 -12.482365 -0.061807002 -0.094934513 -0.13891004 0.048423551 -12.482365 0 1170800 -12.482366 -12.482366 0.022115155 0.0290008 0.038185545 -0.00084088003 -12.482366 0 1170900 -12.482366 -12.482366 -0.045902999 -0.030536873 -0.044141258 -0.063030866 -12.482366 0 1171000 -12.482366 -12.482366 1.0696627e-05 7.78364e-05 0.00011424871 -0.00015999523 -12.482366 0 1171090 -12.482366 -12.482366 0.00015939675 0.00012379934 8.1747887e-05 0.00027264301 -12.482366 0 Loop time of 1.52137 on 1 procs for 638 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 = -12.4812771078 -12.4823656232 -12.4823656232 Force two-norm initial, final = 0.150902 1.05329e-06 Force max component initial, final = 0.147787 8.9342e-07 Final line search alpha, max atom move = 1 8.9342e-07 Iterations, force evaluations = 638 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4455 | 1.4455 | 1.4455 | 0.0 | 95.01 Neigh | 0.010554 | 0.010554 | 0.010554 | 0.0 | 0.69 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 1.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.04 Other | | 0.04882 | | | 3.21 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1171090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171090 -12.472695 -12.472695 15.455378 -0.44004708 1.2281228 45.578058 -12.472695 0 1171100 -12.473496 -12.473496 -2.5150558 -6.986571 -18.259031 17.700434 -12.473496 0 1171200 -12.473773 -12.473773 0.70997741 1.3709883 0.66126012 0.09768378 -12.473773 0 1171300 -12.473777 -12.473777 0.095769305 0.30130227 0.22768879 -0.24168314 -12.473777 0 1171400 -12.473781 -12.473781 0.15890426 0.27862252 0.24952601 -0.051435741 -12.473781 0 1171500 -12.473783 -12.473783 0.028656891 0.042771993 -0.023924676 0.067123357 -12.473783 0 1171600 -12.473784 -12.473784 0.080908142 0.072782861 0.17045693 -0.00051536632 -12.473784 0 1171700 -12.473784 -12.473784 0.026028857 0.052307729 0.02256935 0.0032094937 -12.473784 0 1171800 -12.473784 -12.473784 0.0031484114 -0.0045353299 0.0096514199 0.0043291443 -12.473784 0 1171900 -12.473784 -12.473784 -0.0011283988 -0.0014836447 -0.0011145387 -0.00078701299 -12.473784 0 1172000 -12.473784 -12.473784 -1.9695309e-06 -3.8741726e-06 1.7031878e-07 -2.2047388e-06 -12.473784 0 1172100 -12.473784 -12.473784 1.9527018e-09 4.2021462e-09 7.2147568e-10 9.3448345e-10 -12.473784 0 1172148 -12.473784 -12.473784 3.1656101e-10 2.7741882e-10 3.1217903e-10 3.6008519e-10 -12.473784 0 Loop time of 2.34467 on 1 procs for 1058 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4726949679 -12.4737839787 -12.4737839787 Force two-norm initial, final = 0.152493 2.45438e-12 Force max component initial, final = 0.149442 1.18062e-12 Final line search alpha, max atom move = 0.5 5.90309e-13 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2229 | 2.2229 | 2.2229 | 0.0 | 94.81 Neigh | 0.011303 | 0.011303 | 0.011303 | 0.0 | 0.48 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 1.12 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.05 Other | | 0.08286 | | | 3.53 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172148 -12.464948 -12.464948 14.022283 -1.6647853 0.88934292 42.842292 -12.464948 0 1172200 -12.465871 -12.465871 -0.7984086 -0.422356 -0.86243249 -1.1104373 -12.465871 0 1172300 -12.465902 -12.465902 -0.30756743 -0.34899195 -0.73648298 0.16277264 -12.465902 0 1172400 -12.465903 -12.465903 -0.0027860666 -0.0043887563 -0.0020569534 -0.0019124901 -12.465903 0 1172473 -12.465903 -12.465903 0.0001124848 0.00028514424 0.00035928794 -0.00030697776 -12.465903 0 Loop time of 0.798576 on 1 procs for 325 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 = -12.4649484215 -12.4659029859 -12.4659029859 Force two-norm initial, final = 0.143413 2.36124e-06 Force max component initial, final = 0.14055 1.17925e-06 Final line search alpha, max atom move = 1 1.17925e-06 Iterations, force evaluations = 325 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74655 | 0.74655 | 0.74655 | 0.0 | 93.49 Neigh | 0.015192 | 0.015192 | 0.015192 | 0.0 | 1.90 Comm | 0.0094345 | 0.0094345 | 0.0094345 | 0.0 | 1.18 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.05 Other | | 0.02697 | | | 3.38 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172473 -12.46837 -12.46837 -4.6591905 -1.3671353 0.55926367 -13.1697 -12.46837 0 1172500 -12.468458 -12.468458 0.47837746 0.13481214 0.75158305 0.54873717 -12.468458 0 1172600 -12.468469 -12.468469 0.15188272 0.10348262 0.29398074 0.058184795 -12.468469 0 1172700 -12.468469 -12.468469 0.031917862 0.0062793978 0.052173043 0.037301144 -12.468469 0 1172800 -12.468469 -12.468469 0.052141248 0.067912179 0.042391864 0.046119701 -12.468469 0 1172900 -12.46847 -12.46847 0.002963177 -0.00058705295 0.0059393563 0.0035372277 -12.46847 0 1173000 -12.46847 -12.46847 0.00028656186 0.00029865253 0.00036773765 0.00019329542 -12.46847 0 1173009 -12.46847 -12.46847 -4.7547252e-06 -1.7026713e-05 5.8160434e-06 -3.0535056e-06 -12.46847 0 Loop time of 1.13145 on 1 procs for 536 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 = -12.4683697663 -12.4684696132 -12.4684696132 Force two-norm initial, final = 0.0442241 3.02059e-07 Force max component initial, final = 0.0432284 5.64916e-08 Final line search alpha, max atom move = 1 5.64916e-08 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 94.43 Neigh | 0.005501 | 0.005501 | 0.005501 | 0.0 | 0.49 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 1.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.04337 | | | 3.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173009 -12.460764 -12.460764 12.686074 -2.4698504 1.5995537 38.928518 -12.460764 0 1173100 -12.46153 -12.46153 0.00039197291 0.012693685 0.55337566 -0.56489342 -12.46153 0 1173200 -12.461535 -12.461535 0.011072473 -0.021113043 0.043631681 0.010698782 -12.461535 0 1173300 -12.461535 -12.461535 -0.0012155315 -0.00025262688 -0.0016600711 -0.0017338964 -12.461535 0 1173364 -12.461535 -12.461535 -3.3401388e-07 6.4837211e-07 -1.1225831e-05 9.5754174e-06 -12.461535 0 Loop time of 1.06813 on 1 procs for 355 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.460763738 -12.4615353518 -12.4615353518 Force two-norm initial, final = 0.130459 6.65323e-07 Force max component initial, final = 0.127755 1.42285e-07 Final line search alpha, max atom move = 0.5 7.11426e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 95.64 Neigh | 0.0083804 | 0.0083804 | 0.0083804 | 0.0 | 0.78 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 1.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.03 Other | | 0.02639 | | | 2.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1173364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173364 -12.45503 -12.45503 10.603033 -2.3913346 1.1082877 33.092147 -12.45503 0 1173400 -12.455559 -12.455559 0.43434423 4.82226 -0.84888556 -2.6703417 -12.455559 0 1173500 -12.455603 -12.455603 -0.14828195 -0.13861207 -0.27514884 -0.031084934 -12.455603 0 1173600 -12.455604 -12.455604 0.093219847 0.043525931 0.26860447 -0.03247086 -12.455604 0 1173700 -12.455604 -12.455604 -0.031738132 -0.038644109 -0.081421685 0.0248514 -12.455604 0 1173800 -12.455604 -12.455604 -0.0097227884 -0.0061388652 -0.017086877 -0.0059426234 -12.455604 0 1173900 -12.455604 -12.455604 -0.00056662041 -4.7482362e-05 0.00019658699 -0.0018489659 -12.455604 0 1174000 -12.455604 -12.455604 5.3594163e-07 -2.772034e-05 2.4832495e-05 4.4956703e-06 -12.455604 0 1174070 -12.455604 -12.455604 -2.7297925e-08 -3.2786699e-07 2.0773507e-07 3.8238146e-08 -12.455604 0 Loop time of 1.72899 on 1 procs for 706 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4550298229 -12.4556038248 -12.4556038248 Force two-norm initial, final = 0.111013 3.26638e-08 Force max component initial, final = 0.108653 7.08781e-09 Final line search alpha, max atom move = 0.5 3.54391e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6295 | 1.6295 | 1.6295 | 0.0 | 94.25 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 0.77 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 1.01 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.06795 | | | 3.93 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1174070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174070 -12.450256 -12.450256 8.8168367 -2.2564198 0.95290541 27.754025 -12.450256 0 1174100 -12.450632 -12.450632 -0.53441213 -0.23319094 0.58540203 -1.9554475 -12.450632 0 1174200 -12.450662 -12.450662 0.017066197 0.12234366 0.00072627733 -0.07187135 -12.450662 0 1174300 -12.450663 -12.450663 -0.0014370162 -0.00098515611 0.0035515539 -0.0068774465 -12.450663 0 1174400 -12.450663 -12.450663 0.00082896159 0.0012202022 0.00039468487 0.00087199766 -12.450663 0 1174431 -12.450663 -12.450663 3.4359103e-05 -6.5681275e-05 0.00012600019 4.2758392e-05 -12.450663 0 Loop time of 1.54447 on 1 procs for 361 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 = -12.4502559616 -12.4506628123 -12.4506628123 Force two-norm initial, final = 0.0931722 1.09409e-06 Force max component initial, final = 0.0911646 4.14011e-07 Final line search alpha, max atom move = 1 4.14011e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4342 | 1.4342 | 1.4342 | 0.0 | 92.86 Neigh | 0.020303 | 0.020303 | 0.020303 | 0.0 | 1.31 Comm | 0.022009 | 0.022009 | 0.022009 | 0.0 | 1.42 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Other | | 0.06749 | | | 4.37 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1174431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174431 -12.446464 -12.446464 6.3399215 -2.5278557 0.30506039 21.24256 -12.446464 0 1174500 -12.446705 -12.446705 0.23451925 -0.15064998 0.41128398 0.44292374 -12.446705 0 1174600 -12.44671 -12.44671 -0.37679847 -0.19092627 -0.22453289 -0.71493625 -12.44671 0 1174700 -12.446712 -12.446712 0.062243289 -0.044604414 0.24190585 -0.010571565 -12.446712 0 1174800 -12.446715 -12.446715 -0.10654124 0.023390003 -0.32508161 -0.017932107 -12.446715 0 1174900 -12.446715 -12.446715 -0.092670022 -0.078430369 0.010092589 -0.20967229 -12.446715 0 1175000 -12.446716 -12.446716 -0.044590552 0.022891983 -0.075642544 -0.081021094 -12.446716 0 1175100 -12.446716 -12.446716 -0.026532334 -0.027635939 -0.061180101 0.0092190367 -12.446716 0 1175200 -12.446716 -12.446716 0.0066018251 0.017205748 0.0095221234 -0.0069223965 -12.446716 0 1175300 -12.446716 -12.446716 -0.00086068752 -0.0011181885 -0.0011716266 -0.0002922474 -12.446716 0 1175400 -12.446716 -12.446716 0.0001306876 9.6465536e-05 8.2597889e-05 0.00021299938 -12.446716 0 1175488 -12.446716 -12.446716 -1.8590757e-07 -4.0531073e-06 2.8515262e-06 6.438584e-07 -12.446716 0 Loop time of 2.44616 on 1 procs for 1057 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.446463897 -12.4467157853 -12.4467157853 Force two-norm initial, final = 0.0716294 1.5646e-07 Force max component initial, final = 0.0698013 2.77013e-08 Final line search alpha, max atom move = 0.5 1.38507e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2991 | 2.2991 | 2.2991 | 0.0 | 93.99 Neigh | 0.0063879 | 0.0063879 | 0.0063879 | 0.0 | 0.26 Comm | 0.025531 | 0.025531 | 0.025531 | 0.0 | 1.04 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.04 Other | | 0.114 | | | 4.66 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175488 -12.443598 -12.443598 5.2812628 -1.5734193 0.56161814 16.85559 -12.443598 0 1175500 -12.443721 -12.443721 -0.35061008 -0.32280591 -0.42368101 -0.30534333 -12.443721 0 1175600 -12.443748 -12.443748 0.3287592 0.27853868 0.1592695 0.54846941 -12.443748 0 1175700 -12.44375 -12.44375 0.016501079 -0.049726875 0.17901243 -0.07978232 -12.44375 0 1175800 -12.443751 -12.443751 0.057404351 0.2564154 0.0050812713 -0.089283618 -12.443751 0 1175900 -12.443752 -12.443752 -0.020564386 0.0055307679 -0.057461129 -0.0097627981 -12.443752 0 1176000 -12.443752 -12.443752 -0.027811949 -0.015790021 -0.042244958 -0.025400867 -12.443752 0 1176100 -12.443752 -12.443752 -0.00020418511 -0.00030409012 -4.0099314e-05 -0.00026836589 -12.443752 0 1176194 -12.443752 -12.443752 -2.1837127e-06 -4.8454897e-06 -7.3750004e-07 -9.6814831e-07 -12.443752 0 Loop time of 1.57521 on 1 procs for 706 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4435984835 -12.4437522176 -12.4437522176 Force two-norm initial, final = 0.0566477 4.48386e-07 Force max component initial, final = 0.0554011 1.01377e-07 Final line search alpha, max atom move = 0.5 5.06887e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4766 | 1.4766 | 1.4766 | 0.0 | 93.74 Neigh | 0.0069523 | 0.0069523 | 0.0069523 | 0.0 | 0.44 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 1.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.0728 | | | 4.62 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1176194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176194 -12.441642 -12.441642 3.6054661 -1.1103524 0.37617637 11.550574 -12.441642 0 1176200 -12.44169 -12.44169 -2.3103638 -1.8081983 -1.4977053 -3.6251878 -12.44169 0 1176300 -12.441715 -12.441715 -0.054698067 0.24068209 -0.13899527 -0.26578103 -12.441715 0 1176400 -12.441715 -12.441715 0.018023336 0.048344508 -0.05861932 0.06434482 -12.441715 0 1176500 -12.441715 -12.441715 -0.0073317122 0.028903626 0.0024297959 -0.053328559 -12.441715 0 1176600 -12.441715 -12.441715 -0.0071462775 0.0062457247 -0.0054166011 -0.022267956 -12.441715 0 1176700 -12.441715 -12.441715 -0.015274522 -0.011505833 -0.013960054 -0.020357677 -12.441715 0 1176800 -12.441715 -12.441715 -0.0082854714 -0.014560669 -0.0086096572 -0.0016860878 -12.441715 0 1176900 -12.441715 -12.441715 0.0068126059 0.0073820145 0.0065575415 0.0064982615 -12.441715 0 1177000 -12.441715 -12.441715 0.00012654998 0.00059888255 -0.0010434599 0.00082422727 -12.441715 0 1177011 -12.441715 -12.441715 -0.00041197233 -0.0006310627 -0.00024703599 -0.00035781828 -12.441715 0 Loop time of 1.74916 on 1 procs for 817 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 = -12.4416420843 -12.4417153888 -12.4417153888 Force two-norm initial, final = 0.0388293 2.9394e-06 Force max component initial, final = 0.0379732 2.07501e-06 Final line search alpha, max atom move = 1 2.07501e-06 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6587 | 1.6587 | 1.6587 | 0.0 | 94.83 Neigh | 0.0026784 | 0.0026784 | 0.0026784 | 0.0 | 0.15 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 1.15 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.06668 | | | 3.81 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1177011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177011 -12.440556 -12.440556 1.9935332 -0.61614635 0.19560041 6.4011455 -12.440556 0 1177100 -12.440579 -12.440579 0.20297077 0.2481717 0.15249897 0.20824165 -12.440579 0 1177200 -12.440579 -12.440579 -0.00095655995 -0.0051696834 0.00014226989 0.0021577336 -12.440579 0 1177300 -12.440579 -12.440579 -0.0018202536 -0.00041641536 -0.002819111 -0.0022252344 -12.440579 0 1177383 -12.440579 -12.440579 2.7671934e-05 8.3351319e-06 1.7955906e-05 5.6724764e-05 -12.440579 0 Loop time of 0.839939 on 1 procs for 372 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4405564704 -12.4405793609 -12.4405793609 Force two-norm initial, final = 0.0215186 3.02919e-07 Force max component initial, final = 0.0210475 1.86516e-07 Final line search alpha, max atom move = 0.5 9.3258e-08 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78133 | 0.78133 | 0.78133 | 0.0 | 93.02 Neigh | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.29 Comm | 0.0092998 | 0.0092998 | 0.0092998 | 0.0 | 1.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.04 Other | | 0.04648 | | | 5.53 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177383 -12.440327 -12.440327 0.43827763 -0.11313732 0.021373978 1.4065962 -12.440327 0 1177400 -12.440328 -12.440328 0.073281787 -0.00094635243 0.12880044 0.091991277 -12.440328 0 1177500 -12.440328 -12.440328 0.0018610889 0.0043648539 -0.0020096514 0.0032280643 -12.440328 0 1177600 -12.440328 -12.440328 1.4553476e-05 -2.9958373e-05 4.2358836e-05 3.1259965e-05 -12.440328 0 1177700 -12.440328 -12.440328 8.8733843e-06 3.5554825e-06 1.2310476e-05 1.0754194e-05 -12.440328 0 1177738 -12.440328 -12.440328 9.5217565e-10 2.7135378e-08 -3.399483e-08 9.7159791e-09 -12.440328 0 Loop time of 0.70245 on 1 procs for 355 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 = -12.4403271047 -12.440328233 -12.440328233 Force two-norm initial, final = 0.0047211 8.46041e-10 Force max component initial, final = 0.00462542 2.1404e-10 Final line search alpha, max atom move = 0.5 1.0702e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66618 | 0.66618 | 0.66618 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082967 | 0.0082967 | 0.0082967 | 0.0 | 1.18 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.05 Other | | 0.02754 | | | 3.92 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177738 -12.440951 -12.440951 -1.073375 0.37702852 -0.14778678 -3.4493668 -12.440951 0 1177800 -12.440958 -12.440958 -0.0011572664 0.019709228 -0.0056949797 -0.017486047 -12.440958 0 1177900 -12.440958 -12.440958 0.0038190081 0.01884619 0.0077274799 -0.015116645 -12.440958 0 1178000 -12.440958 -12.440958 2.3513325e-05 -6.0176814e-05 2.3109512e-05 0.00010760728 -12.440958 0 1178079 -12.440958 -12.440958 -1.6307727e-05 -3.8330261e-05 -2.0854559e-05 1.026164e-05 -12.440958 0 Loop time of 0.708026 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4409513282 -12.4409581999 -12.4409581999 Force two-norm initial, final = 0.0116149 1.47707e-07 Force max component initial, final = 0.0113431 1.2604e-07 Final line search alpha, max atom move = 1 1.2604e-07 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67098 | 0.67098 | 0.67098 | 0.0 | 94.77 Neigh | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.10 Comm | 0.0084026 | 0.0084026 | 0.0084026 | 0.0 | 1.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Other | | 0.02755 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1178079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178079 -12.442438 -12.442438 -2.5529099 0.83746651 -0.31232824 -8.1838681 -12.442438 0 1178100 -12.442474 -12.442474 0.10529467 0.2852522 -0.26555996 0.29619177 -12.442474 0 1178200 -12.442478 -12.442478 0.0078149554 0.0074179709 0.011469183 0.0045577122 -12.442478 0 1178300 -12.442478 -12.442478 5.990186e-05 0.0005778396 0.00074934431 -0.0011474783 -12.442478 0 1178381 -12.442478 -12.442478 -0.00017999299 -0.00051871467 0.0010426799 -0.0010639442 -12.442478 0 Loop time of 0.625612 on 1 procs for 302 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4424384906 -12.4424779579 -12.4424779579 Force two-norm initial, final = 0.0275333 5.20587e-06 Force max component initial, final = 0.0269109 3.49854e-06 Final line search alpha, max atom move = 1 3.49854e-06 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59024 | 0.59024 | 0.59024 | 0.0 | 94.35 Neigh | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 0.49 Comm | 0.0075834 | 0.0075834 | 0.0075834 | 0.0 | 1.21 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.05 Other | | 0.02438 | | | 3.90 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1178381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178381 -12.444809 -12.444809 -4.0103551 1.2505723 -0.47132847 -12.810309 -12.444809 0 1178400 -12.444894 -12.444894 0.069586898 0.057774657 -0.018670574 0.16965661 -12.444894 0 1178500 -12.444908 -12.444908 0.0075759997 0.0049284065 0.0032183471 0.014581245 -12.444908 0 1178600 -12.444908 -12.444908 0.0046773664 0.0030045529 0.0057649866 0.0052625595 -12.444908 0 1178700 -12.444908 -12.444908 0.00016053589 0.00015138562 0.00029353779 3.6684254e-05 -12.444908 0 1178745 -12.444908 -12.444908 1.9929183e-05 1.5159196e-05 2.9224214e-05 1.5404138e-05 -12.444908 0 Loop time of 0.788597 on 1 procs for 364 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4448089817 -12.4449076416 -12.4449076416 Force two-norm initial, final = 0.0430761 1.38289e-07 Force max component initial, final = 0.0421189 9.60696e-08 Final line search alpha, max atom move = 0.5 4.80348e-08 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74618 | 0.74618 | 0.74618 | 0.0 | 94.62 Neigh | 0.0047565 | 0.0047565 | 0.0047565 | 0.0 | 0.60 Comm | 0.0093694 | 0.0093694 | 0.0093694 | 0.0 | 1.19 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.04 Other | | 0.02788 | | | 3.54 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1178745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178745 -12.448092 -12.448092 -5.4503795 1.5990865 -0.62665765 -17.323567 -12.448092 0 1178800 -12.448262 -12.448262 0.38050931 0.3241843 1.1262449 -0.3089013 -12.448262 0 1178900 -12.448271 -12.448271 0.46191449 0.68733901 -0.12749059 0.82589507 -12.448271 0 1179000 -12.448275 -12.448275 0.18014259 0.3178183 -0.16385354 0.386463 -12.448275 0 1179100 -12.448276 -12.448276 -0.00056112728 -0.0095962234 -0.0062088541 0.014121696 -12.448276 0 1179200 -12.448276 -12.448276 0.0046308368 0.01235671 0.0043162532 -0.0027804525 -12.448276 0 1179300 -12.448276 -12.448276 -0.023001192 -0.046645438 -0.023018666 0.0006605292 -12.448276 0 1179400 -12.448276 -12.448276 0.0002893976 0.0005279835 0.00027403603 6.6173281e-05 -12.448276 0 1179500 -12.448276 -12.448276 -0.00014999024 1.4631911e-05 2.3384393e-05 -0.00048798702 -12.448276 0 1179600 -12.448276 -12.448276 -1.4042717e-05 -6.6159563e-05 -8.8197316e-05 0.00011222873 -12.448276 0 1179653 -12.448276 -12.448276 4.7521223e-05 7.6273783e-05 7.7203924e-05 -1.0914039e-05 -12.448276 0 Loop time of 2.01405 on 1 procs for 908 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4480915786 -12.4482758255 -12.4482758255 Force two-norm initial, final = 0.0582218 3.73154e-07 Force max component initial, final = 0.0569472 2.53731e-07 Final line search alpha, max atom move = 1 2.53731e-07 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8997 | 1.8997 | 1.8997 | 0.0 | 94.32 Neigh | 0.017125 | 0.017125 | 0.017125 | 0.0 | 0.85 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 1.20 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.05 Other | | 0.07189 | | | 3.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 40 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 : 1179653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179653 -12.452336 -12.452336 -6.2041017 2.7155431 -0.624478 -20.70337 -12.452336 0 1179700 -12.452609 -12.452609 -0.018929796 0.11985798 0.045682714 -0.22233008 -12.452609 0 1179800 -12.452616 -12.452616 0.097519004 0.016573101 0.20277565 0.073208264 -12.452616 0 1179900 -12.452617 -12.452617 -0.21727426 -0.12601845 -0.38368386 -0.14212046 -12.452617 0 1180000 -12.452617 -12.452617 -0.0054343079 0.081640915 -0.0085251834 -0.089418655 -12.452617 0 1180100 -12.452618 -12.452618 0.033186312 0.011002016 0.074887291 0.01366963 -12.452618 0 1180200 -12.452618 -12.452618 0.002075599 0.013911826 -0.00062889062 -0.0070561382 -12.452618 0 1180300 -12.452618 -12.452618 -0.012509905 -0.0077013225 -0.024612984 -0.0052154076 -12.452618 0 1180400 -12.452618 -12.452618 -0.0031471068 -0.0018205081 -0.0044492262 -0.0031715862 -12.452618 0 1180500 -12.452618 -12.452618 -0.0012591919 -0.00099923539 -0.0014256346 -0.0013527058 -12.452618 0 1180600 -12.452618 -12.452618 -0.00044917308 -0.00015604798 -0.00049705629 -0.00069441497 -12.452618 0 1180700 -12.452618 -12.452618 -1.5805379e-05 -9.292319e-06 -8.4713213e-06 -2.9652496e-05 -12.452618 0 1180710 -12.452618 -12.452618 -1.8367784e-09 -5.5316758e-09 1.0869717e-08 -1.0848377e-08 -12.452618 0 Loop time of 2.4607 on 1 procs for 1057 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4523363582 -12.4526177084 -12.4526177084 Force two-norm initial, final = 0.0699391 2.11921e-08 Force max component initial, final = 0.0680401 6.04266e-09 Final line search alpha, max atom move = 0.5 3.02133e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3383 | 2.3383 | 2.3383 | 0.0 | 95.02 Neigh | 0.0080321 | 0.0080321 | 0.0080321 | 0.0 | 0.33 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 1.13 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.08532 | | | 3.47 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1180710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180710 -12.457561 -12.457561 -8.2644506 1.9699061 -0.90518897 -25.858069 -12.457561 0 1180800 -12.457988 -12.457988 -0.37179553 -0.52730725 0.72160558 -1.3096849 -12.457988 0 1180900 -12.45799 -12.45799 0.0080610427 0.018727966 0.033207997 -0.027752835 -12.45799 0 1181000 -12.45799 -12.45799 -0.0070053095 0.0032722654 0.0047466774 -0.029034871 -12.45799 0 1181100 -12.45799 -12.45799 -0.0002110621 -0.001887658 0.00093674681 0.00031772488 -12.45799 0 1181200 -12.45799 -12.45799 -0.00071985268 4.7959205e-05 -0.0011628882 -0.001044629 -12.45799 0 1181300 -12.45799 -12.45799 0.0027913256 0.0029058464 0.0024618253 0.0030063052 -12.45799 0 1181400 -12.45799 -12.45799 -4.7848739e-05 -9.9471733e-05 5.5836444e-06 -4.9658129e-05 -12.45799 0 1181416 -12.45799 -12.45799 -3.6994564e-08 1.1634362e-08 -1.6036005e-07 3.7741996e-08 -12.45799 0 Loop time of 1.70003 on 1 procs for 706 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4575611061 -12.4579900027 -12.4579900027 Force two-norm initial, final = 0.0867778 4.35871e-08 Force max component initial, final = 0.0849552 9.64496e-09 Final line search alpha, max atom move = 0.5 4.82248e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6091 | 1.6091 | 1.6091 | 0.0 | 94.65 Neigh | 0.012371 | 0.012371 | 0.012371 | 0.0 | 0.73 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 1.09 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.04 Other | | 0.05915 | | | 3.48 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1181416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181416 -12.463768 -12.463768 -9.2260289 2.6081444 -0.77127995 -29.514951 -12.463768 0 1181500 -12.464332 -12.464332 -0.47974295 -0.63520358 -0.46468832 -0.33933695 -12.464332 0 1181600 -12.464337 -12.464337 -0.099370396 -0.055266058 0.26892203 -0.51176716 -12.464337 0 1181700 -12.464338 -12.464338 -0.13791269 -0.12403113 -0.3028276 0.013120665 -12.464338 0 1181800 -12.46434 -12.46434 -0.020299223 -0.058682517 0.13290235 -0.1351175 -12.46434 0 1181900 -12.46434 -12.46434 0.00040784417 3.8534671e-05 0.0011508124 3.4185397e-05 -12.46434 0 1182000 -12.46434 -12.46434 0.00060595125 0.00063097522 0.00043523233 0.00075164618 -12.46434 0 1182100 -12.46434 -12.46434 2.4204868e-06 -9.9701602e-06 1.5237805e-05 1.9938153e-06 -12.46434 0 1182104 -12.46434 -12.46434 1.7562678e-06 -5.730976e-06 8.9178355e-06 2.081944e-06 -12.46434 0 Loop time of 2.74927 on 1 procs for 688 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 = -12.4637682132 -12.464340307 -12.464340307 Force two-norm initial, final = 0.0991175 1.13029e-07 Force max component initial, final = 0.0969322 2.92765e-08 Final line search alpha, max atom move = 1 2.92765e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5566 | 2.5566 | 2.5566 | 0.0 | 92.99 Neigh | 0.010471 | 0.010471 | 0.010471 | 0.0 | 0.38 Comm | 0.0482 | 0.0482 | 0.0482 | 0.0 | 1.75 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.03 Other | | 0.133 | | | 4.84 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1182104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182104 -12.47093 -12.47093 -11.405233 0.70009955 -1.0773757 -33.838422 -12.47093 0 1182200 -12.471669 -12.471669 0.10586824 1.4858603 -0.89488288 -0.27337275 -12.471669 0 1182300 -12.471677 -12.471677 -0.037969822 0.035215501 0.05876417 -0.20788914 -12.471677 0 1182400 -12.471677 -12.471677 0.019012381 0.015590612 0.03031756 0.011128973 -12.471677 0 1182500 -12.471677 -12.471677 -0.010891977 -0.0048697149 -0.010556136 -0.01725008 -12.471677 0 1182600 -12.471677 -12.471677 -0.00016322752 0.00041129612 7.5554498e-05 -0.00097653318 -12.471677 0 1182700 -12.471677 -12.471677 0.0029473947 0.0029946813 0.0018484216 0.0039990812 -12.471677 0 1182800 -12.471677 -12.471677 -0.0011392425 0.00031829711 0.00053614133 -0.0042721658 -12.471677 0 1182900 -12.471677 -12.471677 0.00020813192 0.001985362 -0.00091348747 -0.00044747871 -12.471677 0 1183000 -12.471677 -12.471677 1.7119673e-06 -8.8465526e-06 2.2269888e-05 -8.2874338e-06 -12.471677 0 1183004 -12.471677 -12.471677 1.0892288e-06 -7.3525095e-07 4.1665628e-06 -1.636254e-07 -12.471677 0 Loop time of 3.52673 on 1 procs for 900 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4709298542 -12.4716769729 -12.4716769729 Force two-norm initial, final = 0.113162 1.75671e-08 Force max component initial, final = 0.111083 1.36716e-08 Final line search alpha, max atom move = 1 1.36716e-08 Iterations, force evaluations = 900 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2949 | 3.2949 | 3.2949 | 0.0 | 93.43 Neigh | 0.054526 | 0.054526 | 0.054526 | 0.0 | 1.55 Comm | 0.067122 | 0.067122 | 0.067122 | 0.0 | 1.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.1091 | | | 3.09 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1183004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183004 -12.478946 -12.478946 -11.623356 1.0458216 -1.505325 -34.410564 -12.478946 0 1183100 -12.479764 -12.479764 0.20579762 0.097408407 0.43477445 0.085209986 -12.479764 0 1183200 -12.479783 -12.479783 0.04209856 0.17243432 0.042716654 -0.088855292 -12.479783 0 1183300 -12.479783 -12.479783 -0.028011451 -0.033504361 -0.055137118 0.0046071251 -12.479783 0 1183400 -12.479783 -12.479783 -0.0034874051 -0.001759578 -0.0033998783 -0.0053027591 -12.479783 0 1183500 -12.479783 -12.479783 -8.0145049e-06 -2.3573299e-05 -1.9273122e-05 1.8802907e-05 -12.479783 0 1183565 -12.479783 -12.479783 -7.8969279e-07 -1.5230525e-06 -3.3410473e-06 2.4950214e-06 -12.479783 0 Loop time of 1.2115 on 1 procs for 561 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4789464076 -12.4797834217 -12.4797834217 Force two-norm initial, final = 0.115327 2.83198e-08 Force max component initial, final = 0.112904 1.09571e-08 Final line search alpha, max atom move = 1 1.09571e-08 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 93.60 Neigh | 0.017441 | 0.017441 | 0.017441 | 0.0 | 1.44 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 1.23 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.05 Other | | 0.04455 | | | 3.68 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1183565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183565 -12.487413 -12.487413 -11.962388 0.53377419 -0.84327724 -35.577662 -12.487413 0 1183600 -12.488234 -12.488234 -0.19564506 0.45982982 -1.0807456 0.033980577 -12.488234 0 1183700 -12.48829 -12.48829 0.0039033813 -0.03471198 0.028986974 0.01743515 -12.48829 0 1183800 -12.48829 -12.48829 -0.0066543268 -0.033813889 0.015174491 -0.0013235829 -12.48829 0 1183900 -12.48829 -12.48829 -0.0088515927 0.020531922 0.027108517 -0.074195217 -12.48829 0 1184000 -12.48829 -12.48829 0.006602027 0.01507534 0.014662127 -0.0099313866 -12.48829 0 1184100 -12.48829 -12.48829 0.0003966442 -0.0014059259 -0.002549377 0.0051452355 -12.48829 0 1184200 -12.48829 -12.48829 -0.0062125211 -0.0045634089 -0.0037513741 -0.01032278 -12.48829 0 1184300 -12.48829 -12.48829 0.00140168 0.00075901736 0.0026590416 0.00078698109 -12.48829 0 1184400 -12.48829 -12.48829 0.00049836612 -0.00060670403 0.00092483655 0.0011769658 -12.48829 0 1184500 -12.48829 -12.48829 1.5500676e-05 2.5189207e-05 9.7040611e-06 1.160876e-05 -12.48829 0 1184576 -12.48829 -12.48829 3.7010473e-05 -1.4267018e-06 5.2277115e-05 6.0181005e-05 -12.48829 0 Loop time of 2.24934 on 1 procs for 1011 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 = -12.4874130307 -12.4882904252 -12.4882904252 Force two-norm initial, final = 0.119023 2.64369e-07 Force max component initial, final = 0.116671 1.97367e-07 Final line search alpha, max atom move = 1 1.97367e-07 Iterations, force evaluations = 1011 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1214 | 2.1214 | 2.1214 | 0.0 | 94.31 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.82 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 1.17 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.04 Other | | 0.08204 | | | 3.65 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1184576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184576 -12.495638 -12.495638 -11.680409 -1.4755014 -0.24870906 -33.317016 -12.495638 0 1184600 -12.496305 -12.496305 -3.3630676 -4.2803289 -4.9424083 -0.86646547 -12.496305 0 1184700 -12.496409 -12.496409 -0.18546018 -0.24413678 -0.13054134 -0.18170242 -12.496409 0 1184800 -12.496413 -12.496413 -0.026774607 -0.034496323 -0.047710539 0.0018830407 -12.496413 0 1184900 -12.496413 -12.496413 0.01152456 0.0054991975 0.0081360278 0.020938454 -12.496413 0 1185000 -12.496413 -12.496413 0.016745238 0.0079032999 0.033889968 0.0084424472 -12.496413 0 1185100 -12.496413 -12.496413 -0.0018377484 0.0048836306 -0.0097698298 -0.00062704589 -12.496413 0 1185200 -12.496413 -12.496413 -0.0023015161 -0.0088120114 0.0091318032 -0.0072243402 -12.496413 0 1185300 -12.496413 -12.496413 -0.001486108 -0.0050707313 0.0016769886 -0.0010645814 -12.496413 0 1185400 -12.496413 -12.496413 0.00017743671 0.00049387912 0.00094917633 -0.00091074534 -12.496413 0 1185439 -12.496413 -12.496413 0.00016770743 0.00044916737 -2.7040418e-05 8.0995332e-05 -12.496413 0 Loop time of 1.9847 on 1 procs for 863 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 = -12.4956375212 -12.4964127918 -12.4964127918 Force two-norm initial, final = 0.111529 1.54164e-06 Force max component initial, final = 0.109203 1.47139e-06 Final line search alpha, max atom move = 1 1.47139e-06 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8526 | 1.8526 | 1.8526 | 0.0 | 93.34 Neigh | 0.043571 | 0.043571 | 0.043571 | 0.0 | 2.20 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 1.12 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.04 Other | | 0.06526 | | | 3.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1185439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185439 -12.502533 -12.502533 -9.3570347 -1.9386822 0.78243984 -26.914862 -12.502533 0 1185500 -12.503021 -12.503021 -0.13385526 0.030226581 -0.17378513 -0.25800724 -12.503021 0 1185600 -12.503035 -12.503035 -0.25267325 -0.71086088 0.1338392 -0.18099806 -12.503035 0 1185700 -12.503036 -12.503036 0.10310117 0.014813489 0.067384459 0.22710557 -12.503036 0 1185800 -12.503037 -12.503037 -0.066855266 -0.033263023 -0.063982769 -0.10332001 -12.503037 0 1185900 -12.503037 -12.503037 -0.0032781797 -0.013628326 -0.013022591 0.016816378 -12.503037 0 1186000 -12.503037 -12.503037 0.002072339 0.01125606 -0.0062673283 0.0012282855 -12.503037 0 1186100 -12.503037 -12.503037 0.00057549225 0.0014803473 -0.0003723536 0.00061848302 -12.503037 0 1186200 -12.503037 -12.503037 2.5335659e-05 3.8589849e-05 1.3648664e-05 2.3768463e-05 -12.503037 0 1186300 -12.503037 -12.503037 1.2596553e-05 1.7883585e-05 7.0954728e-06 1.2810602e-05 -12.503037 0 1186400 -12.503037 -12.503037 2.7678354e-08 4.4376328e-08 1.1668497e-08 2.6990236e-08 -12.503037 0 1186401 -12.503037 -12.503037 4.817004e-10 -3.1405807e-09 1.3415836e-10 4.4515236e-09 -12.503037 0 Loop time of 2.00185 on 1 procs for 962 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 = -12.5025332599 -12.5030368974 -12.5030368974 Force two-norm initial, final = 0.0902786 2.31091e-11 Force max component initial, final = 0.088177 1.45849e-11 Final line search alpha, max atom move = 1 1.45849e-11 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8901 | 1.8901 | 1.8901 | 0.0 | 94.42 Neigh | 0.012335 | 0.012335 | 0.012335 | 0.0 | 0.62 Comm | 0.023626 | 0.023626 | 0.023626 | 0.0 | 1.18 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.05 Other | | 0.07468 | | | 3.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1186401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186401 -12.506856 -12.506856 -5.4683469 -2.4925004 2.252063 -16.164603 -12.506856 0 1186500 -12.507033 -12.507033 0.13712359 0.26461543 0.24378077 -0.097025432 -12.507033 0 1186600 -12.507034 -12.507034 -0.026310449 -0.0026578619 -0.04131294 -0.034960545 -12.507034 0 1186700 -12.507034 -12.507034 -0.021888416 -0.099316259 0.015586747 0.018064263 -12.507034 0 1186800 -12.507034 -12.507034 -0.0038642502 -0.011558657 0.016076147 -0.01611024 -12.507034 0 1186900 -12.507034 -12.507034 -0.0001651159 -0.0014477187 -0.00010760184 0.0010599729 -12.507034 0 1187000 -12.507034 -12.507034 -2.0070962e-05 -1.1481811e-05 -1.4483904e-05 -3.4247173e-05 -12.507034 0 1187100 -12.507034 -12.507034 -1.9008356e-06 -6.3465743e-06 -5.5372363e-06 6.1813037e-06 -12.507034 0 1187107 -12.507034 -12.507034 -2.2724763e-10 3.0268634e-08 -5.7823162e-08 2.6872785e-08 -12.507034 0 Loop time of 1.46361 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.5068562674 -12.5070338376 -12.5070338376 Force two-norm initial, final = 0.055176 3.87356e-09 Force max component initial, final = 0.0529386 8.08408e-10 Final line search alpha, max atom move = 0.5 4.04204e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 94.23 Neigh | 0.010152 | 0.010152 | 0.010152 | 0.0 | 0.69 Comm | 0.017429 | 0.017429 | 0.017429 | 0.0 | 1.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.05601 | | | 3.83 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1187107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187107 -12.507708 -12.507708 -1.0649688 -4.3967506 3.6959616 -2.4941175 -12.507708 0 1187200 -12.507713 -12.507713 -0.016767948 -0.028903274 0.012497489 -0.033898061 -12.507713 0 1187300 -12.507713 -12.507713 -0.00017506901 -7.2527462e-05 -0.00044265382 -1.0025761e-05 -12.507713 0 1187307 -12.507713 -12.507713 1.7150766e-05 -7.5882525e-06 0.00012503902 -6.5998469e-05 -12.507713 0 Loop time of 0.453049 on 1 procs for 200 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 = -12.5077078998 -12.5077130949 -12.5077130949 Force two-norm initial, final = 0.0205736 6.78962e-07 Force max component initial, final = 0.0143964 4.09364e-07 Final line search alpha, max atom move = 1 4.09364e-07 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 95.05 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.16 Comm | 0.005007 | 0.005007 | 0.005007 | 0.0 | 1.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.04 Other | | 0.0165 | | | 3.64 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1187307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187307 -12.505164 -12.505164 3.7651803 -5.090838 5.0435733 11.342806 -12.505164 0 1187400 -12.505245 -12.505245 -0.089805754 -0.16318513 0.095778251 -0.20201038 -12.505245 0 1187500 -12.505246 -12.505246 -0.014918244 -0.017475521 -0.070966187 0.043686976 -12.505246 0 1187600 -12.505246 -12.505246 0.038838289 0.057203872 0.029006022 0.030304973 -12.505246 0 1187700 -12.505247 -12.505247 0.0016457503 -0.0082766654 0.015233337 -0.0020194209 -12.505247 0 1187800 -12.505247 -12.505247 0.00075831732 0.0021388034 4.4563057e-05 9.1585473e-05 -12.505247 0 1187900 -12.505247 -12.505247 2.2970039e-05 3.6853835e-05 3.1151384e-05 9.0489778e-07 -12.505247 0 1187913 -12.505247 -12.505247 -1.1531246e-06 -1.5023656e-05 1.4117979e-05 -2.5536962e-06 -12.505247 0 Loop time of 1.38835 on 1 procs for 606 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 = -12.5051637708 -12.5052465591 -12.5052465591 Force two-norm initial, final = 0.0446162 7.39339e-08 Force max component initial, final = 0.0371386 4.92045e-08 Final line search alpha, max atom move = 1 4.92045e-08 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 94.86 Neigh | 0.0059509 | 0.0059509 | 0.0059509 | 0.0 | 0.43 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.12 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.04 Other | | 0.04907 | | | 3.53 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1187913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187913 -12.500258 -12.500258 7.4582018 -5.3325168 5.8073993 21.899723 -12.500258 0 1188000 -12.500544 -12.500544 -0.93219 -0.11478888 -2.0171256 -0.66465548 -12.500544 0 1188100 -12.500546 -12.500546 -0.0940662 -0.16913841 -0.037271701 -0.07578849 -12.500546 0 1188200 -12.500546 -12.500546 -0.00025193571 -0.018711554 -0.014597719 0.032553466 -12.500546 0 1188300 -12.500546 -12.500546 -0.018211115 -0.039848456 -0.0081343754 -0.0066505136 -12.500546 0 1188400 -12.500546 -12.500546 -0.0050353367 -0.0044119723 -0.004563083 -0.0061309549 -12.500546 0 1188500 -12.500546 -12.500546 -0.00044638983 0.00035804286 -0.00080395306 -0.0008932593 -12.500546 0 1188507 -12.500546 -12.500546 -4.8425274e-05 -8.9524935e-05 0.00025601933 -0.00031177022 -12.500546 0 Loop time of 2.0749 on 1 procs for 594 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 = -12.5002578854 -12.5005460069 -12.5005460069 Force two-norm initial, final = 0.0776763 1.37665e-06 Force max component initial, final = 0.0717131 1.02086e-06 Final line search alpha, max atom move = 1 1.02086e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9385 | 1.9385 | 1.9385 | 0.0 | 93.43 Neigh | 0.041929 | 0.041929 | 0.041929 | 0.0 | 2.02 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.72 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.07892 | | | 3.80 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1188507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188507 -12.494303 -12.494303 9.7831501 -4.3405853 5.9123387 27.777697 -12.494303 0 1188600 -12.494745 -12.494745 0.098122621 -0.23103977 1.3742543 -0.84884667 -12.494745 0 1188700 -12.494748 -12.494748 -0.13116574 -0.17969485 -0.061819254 -0.15198312 -12.494748 0 1188800 -12.494748 -12.494748 -0.02390967 -0.13722211 0.012262704 0.053230393 -12.494748 0 1188900 -12.494748 -12.494748 -0.10077255 -0.050693197 -0.050700471 -0.20092398 -12.494748 0 1189000 -12.494748 -12.494748 -0.0064430966 0.022092216 0.0046973021 -0.046118808 -12.494748 0 1189100 -12.494748 -12.494748 0.00045209394 0.00032260594 0.0015210047 -0.00048732878 -12.494748 0 1189153 -12.494748 -12.494748 -4.0264095e-05 -0.00035660293 8.1585481e-06 0.0002276521 -12.494748 0 Loop time of 1.38449 on 1 procs for 646 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 = -12.4943029531 -12.4947483095 -12.4947483095 Force two-norm initial, final = 0.0959696 1.43506e-06 Force max component initial, final = 0.0909839 1.16858e-06 Final line search alpha, max atom move = 1 1.16858e-06 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 93.58 Neigh | 0.0094082 | 0.0094082 | 0.0094082 | 0.0 | 0.68 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 1.12 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.05 Other | | 0.06314 | | | 4.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1189153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189153 -12.488274 -12.488274 9.901546 -4.851002 5.498161 29.057479 -12.488274 0 1189200 -12.488733 -12.488733 0.43760787 0.50149431 0.9623111 -0.1509818 -12.488733 0 1189300 -12.488751 -12.488751 0.0065281844 0.03379276 -0.016118669 0.0019104625 -12.488751 0 1189400 -12.488751 -12.488751 0.00052572842 -0.0010884458 0.010722004 -0.0080563732 -12.488751 0 1189500 -12.488751 -12.488751 -0.0043506668 -0.0033583073 -0.001964593 -0.0077291001 -12.488751 0 1189600 -12.488751 -12.488751 -0.0014747066 -0.00099882251 -0.0017193249 -0.0017059723 -12.488751 0 1189700 -12.488751 -12.488751 -0.00011705191 -0.0006039375 0.00021977749 3.3004291e-05 -12.488751 0 1189800 -12.488751 -12.488751 0.00012471538 1.8421832e-05 0.00018136069 0.00017436361 -12.488751 0 1189830 -12.488751 -12.488751 0.00014585806 0.00015063804 0.00019792241 8.9013724e-05 -12.488751 0 Loop time of 1.45441 on 1 procs for 677 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 = -12.4882744984 -12.4887514993 -12.4887514993 Force two-norm initial, final = 0.100111 8.67164e-07 Force max component initial, final = 0.0952072 6.48669e-07 Final line search alpha, max atom move = 1 6.48669e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 94.54 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.82 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 1.13 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.04 Other | | 0.05026 | | | 3.46 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1189830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189830 -12.482715 -12.482715 9.3160446 -4.2647686 4.8036431 27.409259 -12.482715 0 1189900 -12.483131 -12.483131 0.27437347 0.35742293 0.13340764 0.33228984 -12.483131 0 1190000 -12.483134 -12.483134 7.7048786e-05 0.04487548 0.041436073 -0.086080407 -12.483134 0 1190100 -12.483135 -12.483135 -0.045892331 0.011827646 -0.054488611 -0.095016029 -12.483135 0 1190200 -12.483135 -12.483135 -0.011076984 -0.015169519 -0.011663652 -0.0063977807 -12.483135 0 1190300 -12.483135 -12.483135 0.0015651749 0.00064363119 0.0029603983 0.0010914952 -12.483135 0 1190400 -12.483135 -12.483135 -0.00058140466 -0.00032992559 -0.00041570065 -0.00099858775 -12.483135 0 1190500 -12.483135 -12.483135 1.5073556e-05 3.2368602e-05 1.1685335e-06 1.1683533e-05 -12.483135 0 1190560 -12.483135 -12.483135 -2.5225594e-06 -5.2077346e-06 -1.799902e-06 -5.6004177e-07 -12.483135 0 Loop time of 1.53034 on 1 procs for 730 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4827146237 -12.4831346303 -12.4831346303 Force two-norm initial, final = 0.0940531 2.97657e-08 Force max component initial, final = 0.0898376 1.70763e-08 Final line search alpha, max atom move = 0.5 8.53817e-09 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 93.81 Neigh | 0.0099666 | 0.0099666 | 0.0099666 | 0.0 | 0.65 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 1.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.06662 | | | 4.35 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1190560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190560 -12.477941 -12.477941 7.7519023 -4.1876094 3.6777054 23.765611 -12.477941 0 1190600 -12.478241 -12.478241 0.16848294 2.1013773 -1.0634589 -0.53246958 -12.478241 0 1190700 -12.478256 -12.478256 0.062920361 0.078185854 0.10200016 0.0085750702 -12.478256 0 1190800 -12.478256 -12.478256 -0.050368989 -0.051629073 -0.068057547 -0.031420349 -12.478256 0 1190900 -12.478256 -12.478256 0.016084904 0.013399883 0.013095068 0.02175976 -12.478256 0 1191000 -12.478256 -12.478256 0.0014021974 0.0011004673 0.0013139894 0.0017921354 -12.478256 0 1191100 -12.478256 -12.478256 3.2208127e-05 -0.00039269677 0.0019062778 -0.0014169566 -12.478256 0 1191172 -12.478256 -12.478256 0.00020607735 -3.5617925e-05 0.0002862884 0.00036756158 -12.478256 0 Loop time of 1.31351 on 1 procs for 612 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 = -12.477941191 -12.4782564838 -12.4782564838 Force two-norm initial, final = 0.0815493 1.72287e-06 Force max component initial, final = 0.0779209 1.20509e-06 Final line search alpha, max atom move = 1 1.20509e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 93.53 Neigh | 0.0091267 | 0.0091267 | 0.0091267 | 0.0 | 0.69 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 1.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.05986 | | | 4.56 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191172 -12.4741 -12.4741 6.8769153 -2.4408407 3.5558142 19.515772 -12.4741 0 1191200 -12.474299 -12.474299 -0.064702151 -1.3512391 -2.9428399 4.0999725 -12.474299 0 1191300 -12.474313 -12.474313 -0.022543832 0.032704043 -0.10939103 0.00905549 -12.474313 0 1191400 -12.474313 -12.474313 0.0064206119 -0.065594303 0.10831464 -0.023458499 -12.474313 0 1191497 -12.474313 -12.474313 -0.00065277441 -0.00061247972 0.00085225725 -0.0021981008 -12.474313 0 Loop time of 0.676193 on 1 procs for 325 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 = -12.4740999775 -12.4743133747 -12.4743133747 Force two-norm initial, final = 0.0667747 8.17671e-06 Force max component initial, final = 0.0640051 7.20899e-06 Final line search alpha, max atom move = 1 7.20899e-06 Iterations, force evaluations = 325 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63415 | 0.63415 | 0.63415 | 0.0 | 93.78 Neigh | 0.0085132 | 0.0085132 | 0.0085132 | 0.0 | 1.26 Comm | 0.0081835 | 0.0081835 | 0.0081835 | 0.0 | 1.21 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.05 Other | | 0.02493 | | | 3.69 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1191497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191497 -12.471256 -12.471256 5.5145523 -1.490487 2.6895258 15.344618 -12.471256 0 1191500 -12.471265 -12.471265 3.0079947 2.0512594 1.6650161 5.3077086 -12.471265 0 1191600 -12.471382 -12.471382 -0.24709434 0.016875625 -0.31983171 -0.43832693 -12.471382 0 1191700 -12.471382 -12.471382 -0.049505442 -0.20891146 0.015007223 0.045387909 -12.471382 0 1191800 -12.471382 -12.471382 0.00048874476 0.0086183192 -0.0010716457 -0.0060804392 -12.471382 0 1191900 -12.471382 -12.471382 0.0013593931 -0.00014439652 -0.00014850666 0.0043710826 -12.471382 0 1192000 -12.471382 -12.471382 -0.011316444 -0.0075729257 -0.0095428306 -0.016833576 -12.471382 0 1192100 -12.471382 -12.471382 0.00010283044 0.00014901121 0.00013066805 2.8812055e-05 -12.471382 0 1192200 -12.471382 -12.471382 -2.7826193e-05 -6.7686466e-05 1.5693702e-05 -3.1485816e-05 -12.471382 0 1192203 -12.471382 -12.471382 -3.9589002e-08 5.2032774e-08 -1.3479451e-07 -3.6005272e-08 -12.471382 0 Loop time of 1.454 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.471256099 -12.4713821085 -12.4713821085 Force two-norm initial, final = 0.052206 4.42332e-08 Force max component initial, final = 0.0503381 8.9823e-09 Final line search alpha, max atom move = 0.5 4.49115e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 94.64 Neigh | 0.0055971 | 0.0055971 | 0.0055971 | 0.0 | 0.38 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 1.16 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.05 Other | | 0.05463 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1192203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192203 -12.469467 -12.469467 2.3880853 -1.7986907 0.79283323 8.1701133 -12.469467 0 1192300 -12.469511 -12.469511 0.17592699 0.23689833 0.17718493 0.11369771 -12.469511 0 1192400 -12.469513 -12.469513 -0.095683953 -0.14235008 -0.061373392 -0.083328384 -12.469513 0 1192500 -12.469513 -12.469513 0.015378843 -0.0021574908 0.074129785 -0.025835764 -12.469513 0 1192600 -12.469513 -12.469513 0.02237625 0.017505812 0.034492631 0.015130309 -12.469513 0 1192700 -12.469513 -12.469513 0.01310124 -0.0048418607 0.012383314 0.031762268 -12.469513 0 1192800 -12.469513 -12.469513 0.011661487 0.028591892 -0.0040221075 0.010414676 -12.469513 0 1192900 -12.469513 -12.469513 0.011402604 0.01557604 0.016514913 0.0021168607 -12.469513 0 1193000 -12.469513 -12.469513 0.0010732545 0.00079876229 0.00020592838 0.0022150728 -12.469513 0 1193100 -12.469513 -12.469513 0.00037860308 0.0014972831 -0.0011006378 0.000739164 -12.469513 0 1193200 -12.469513 -12.469513 -0.00034615145 -0.00018193967 -0.00057504549 -0.0002814692 -12.469513 0 1193263 -12.469513 -12.469513 1.2391263e-06 -5.9191928e-05 -1.3458595e-05 7.6367902e-05 -12.469513 0 Loop time of 2.0732 on 1 procs for 1060 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 = -12.4694669258 -12.4695132354 -12.4695132354 Force two-norm initial, final = 0.0281631 4.24807e-07 Force max component initial, final = 0.026808 2.50579e-07 Final line search alpha, max atom move = 1 2.50579e-07 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9635 | 1.9635 | 1.9635 | 0.0 | 94.71 Neigh | 0.0035825 | 0.0035825 | 0.0035825 | 0.0 | 0.17 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 1.19 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.05 Other | | 0.0802 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1193263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193263 -12.468687 -12.468687 0.65434814 -1.0355564 0.0050380347 2.9935628 -12.468687 0 1193300 -12.468694 -12.468694 0.054586097 0.035051705 0.075898621 0.052807966 -12.468694 0 1193400 -12.468694 -12.468694 0.0027047727 0.0016737154 0.006870416 -0.0004298135 -12.468694 0 1193500 -12.468694 -12.468694 -0.00063304993 -0.00061773045 0.002843039 -0.0041244584 -12.468694 0 1193600 -12.468694 -12.468694 -0.0065284421 -0.0095114356 -0.0039867738 -0.0060871171 -12.468694 0 1193667 -12.468694 -12.468694 -0.00047944217 -0.00037127477 0.00012016484 -0.0011872166 -12.468694 0 Loop time of 0.78426 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4686870717 -12.4686941297 -12.4686941297 Force two-norm initial, final = 0.0106683 4.19599e-06 Force max component initial, final = 0.00982376 3.89595e-06 Final line search alpha, max atom move = 1 3.89595e-06 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74305 | 0.74305 | 0.74305 | 0.0 | 94.75 Neigh | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Comm | 0.0094736 | 0.0094736 | 0.0094736 | 0.0 | 1.21 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.05 Other | | 0.03059 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1193667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193667 -12.468892 -12.468892 -0.34834652 0.17837714 -0.14653167 -1.076885 -12.468892 0 1193700 -12.468893 -12.468893 0.0034575891 0.094774511 -0.052726741 -0.031675003 -12.468893 0 1193800 -12.468893 -12.468893 -0.00019168088 0.0015986707 -0.00075133865 -0.0014223747 -12.468893 0 1193900 -12.468893 -12.468893 -0.00068390163 -0.0007351921 -0.0012772542 -3.9258556e-05 -12.468893 0 1193972 -12.468893 -12.468893 5.8057526e-05 0.00030340103 0.00011764176 -0.00024687021 -12.468893 0 Loop time of 0.602791 on 1 procs for 305 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.46889219 -12.4688928856 -12.4688928856 Force two-norm initial, final = 0.00368131 1.34788e-06 Force max component initial, final = 0.00353405 9.95664e-07 Final line search alpha, max atom move = 1 9.95664e-07 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57153 | 0.57153 | 0.57153 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071759 | 0.0071759 | 0.0071759 | 0.0 | 1.19 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.05 Other | | 0.02373 | | | 3.94 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1193972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193972 -12.470094 -12.470094 -1.3113732 1.0293825 0.056284167 -5.0197863 -12.470094 0 1194000 -12.470112 -12.470112 -0.080940982 -0.10650023 -0.05279322 -0.083529497 -12.470112 0 1194100 -12.470113 -12.470113 0.14363324 0.049566513 0.35820857 0.023124641 -12.470113 0 1194200 -12.470113 -12.470113 0.014431617 0.005976135 0.022055949 0.015262765 -12.470113 0 1194300 -12.470113 -12.470113 0.0012640505 -0.0037332643 0.0040563478 0.003469068 -12.470113 0 1194400 -12.470113 -12.470113 -0.0017544799 -0.00078703253 -0.001190248 -0.0032861592 -12.470113 0 1194500 -12.470113 -12.470113 0.0040370496 0.0015985528 0.0045014066 0.0060111892 -12.470113 0 1194600 -12.470113 -12.470113 -0.00016166685 -6.3754086e-05 -0.0002554781 -0.00016576836 -12.470113 0 1194700 -12.470113 -12.470113 1.5250318e-06 -3.2952912e-06 -4.2077943e-06 1.2078181e-05 -12.470113 0 1194800 -12.470113 -12.470113 6.1185257e-06 -1.3465641e-06 1.5263781e-05 4.4383602e-06 -12.470113 0 1194900 -12.470113 -12.470113 7.0790546e-07 1.7141658e-05 -1.4188752e-05 -8.2918967e-07 -12.470113 0 1195000 -12.470113 -12.470113 8.4763031e-06 5.4177785e-06 1.1468727e-05 8.5424035e-06 -12.470113 0 1195029 -12.470113 -12.470113 8.4562594e-09 4.0848466e-08 -7.0311906e-08 5.4832218e-08 -12.470113 0 Loop time of 2.08404 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4700943658 -12.4701126844 -12.4701126844 Force two-norm initial, final = 0.0172217 5.55262e-09 Force max component initial, final = 0.0164734 1.12641e-09 Final line search alpha, max atom move = 0.5 5.63204e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9742 | 1.9742 | 1.9742 | 0.0 | 94.73 Neigh | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.13 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 1.20 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.05 Other | | 0.08086 | | | 3.88 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1195029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195029 -12.472287 -12.472287 -3.9045812 1.4914312 -2.374074 -10.831101 -12.472287 0 1195100 -12.472359 -12.472359 -0.057212253 -0.046459882 -0.076368051 -0.048808825 -12.472359 0 1195200 -12.47236 -12.47236 0.011058559 0.0085432743 0.014154951 0.010477451 -12.47236 0 1195300 -12.47236 -12.47236 -0.00032621014 -0.0024397621 -0.00043880636 0.001899938 -12.47236 0 1195384 -12.47236 -12.47236 3.3664585e-08 -3.3204794e-09 4.2851149e-08 6.1463086e-08 -12.47236 0 Loop time of 0.741657 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4722871785 -12.4723599189 -12.4723599189 Force two-norm initial, final = 0.0373748 1.00779e-07 Force max component initial, final = 0.0355421 2.59899e-08 Final line search alpha, max atom move = 0.5 1.2995e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70054 | 0.70054 | 0.70054 | 0.0 | 94.46 Neigh | 0.002876 | 0.002876 | 0.002876 | 0.0 | 0.39 Comm | 0.0093677 | 0.0093677 | 0.0093677 | 0.0 | 1.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Other | | 0.02845 | | | 3.84 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1195384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195384 -12.475465 -12.475465 -5.0593078 2.2524525 -2.3043844 -15.125992 -12.475465 0 1195400 -12.475591 -12.475591 -0.2746712 -1.155111 0.22742504 0.10367239 -12.475591 0 1195500 -12.475608 -12.475608 -0.1429079 -0.18410077 -0.22708812 -0.017534796 -12.475608 0 1195600 -12.475609 -12.475609 0.16807292 0.16824478 0.26262331 0.073350682 -12.475609 0 1195700 -12.475609 -12.475609 -0.064773383 -0.0438006 -0.071925282 -0.078594268 -12.475609 0 1195800 -12.475609 -12.475609 0.013863084 0.026651551 -0.011931365 0.026869065 -12.475609 0 1195900 -12.475609 -12.475609 0.0063909592 0.019236704 -0.00039534185 0.00033151578 -12.475609 0 1196000 -12.475609 -12.475609 -0.0028930667 -0.0035670535 0.00018515112 -0.0052972978 -12.475609 0 1196100 -12.475609 -12.475609 5.3428563e-05 -1.2526499e-05 7.4556907e-05 9.8255282e-05 -12.475609 0 1196200 -12.475609 -12.475609 8.1098248e-05 7.7140588e-05 8.8192791e-05 7.7961365e-05 -12.475609 0 1196300 -12.475609 -12.475609 2.1324473e-06 4.2192699e-06 2.1193412e-06 5.8730754e-08 -12.475609 0 1196400 -12.475609 -12.475609 4.1341879e-09 4.5272693e-08 7.3736694e-09 -4.0243799e-08 -12.475609 0 1196500 -12.475609 -12.475609 1.5240235e-09 2.9256351e-09 1.7029639e-09 -5.652861e-11 -12.475609 0 1196523 -12.475609 -12.475609 -1.7932972e-10 -2.5313973e-10 -2.5722727e-10 -2.7622163e-11 -12.475609 0 Loop time of 2.83721 on 1 procs for 1139 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 = -12.4754645342 -12.4756092761 -12.4756092761 Force two-norm initial, final = 0.0516825 1.35958e-12 Force max component initial, final = 0.0496278 8.43794e-13 Final line search alpha, max atom move = 1 8.43794e-13 Iterations, force evaluations = 1139 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7011 | 2.7011 | 2.7011 | 0.0 | 95.20 Neigh | 0.0062866 | 0.0062866 | 0.0062866 | 0.0 | 0.22 Comm | 0.027903 | 0.027903 | 0.027903 | 0.0 | 0.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.04 Other | | 0.1005 | | | 3.54 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1196523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196523 -12.479623 -12.479623 -5.7660848 3.8619614 -2.9767404 -18.183475 -12.479623 0 1196600 -12.479837 -12.479837 0.29658362 0.19841873 0.18094339 0.51038875 -12.479837 0 1196700 -12.479845 -12.479845 0.093035169 0.027968184 -0.020322069 0.27145939 -12.479845 0 1196800 -12.479847 -12.479847 0.32599297 0.39148949 0.23729721 0.34919222 -12.479847 0 1196900 -12.479849 -12.479849 0.048957237 -0.26541181 0.26164855 0.15063497 -12.479849 0 1197000 -12.479849 -12.479849 -0.0073912564 -0.018617638 -0.0077049429 0.0041488114 -12.479849 0 1197100 -12.479849 -12.479849 -0.00090673159 -0.0049662063 -0.0012630522 0.0035090637 -12.479849 0 1197200 -12.479849 -12.479849 -0.00010288332 -0.00036582497 -0.00029534359 0.0003525186 -12.479849 0 1197260 -12.479849 -12.479849 0.0002049667 -0.00046298902 0.00048872513 0.00058916398 -12.479849 0 Loop time of 1.57948 on 1 procs for 737 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 = -12.4796233735 -12.4798487025 -12.4798487025 Force two-norm initial, final = 0.0629722 2.94543e-06 Force max component initial, final = 0.0596467 1.93266e-06 Final line search alpha, max atom move = 1 1.93266e-06 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4883 | 1.4883 | 1.4883 | 0.0 | 94.23 Neigh | 0.0058672 | 0.0058672 | 0.0058672 | 0.0 | 0.37 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 1.16 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.05 Other | | 0.0661 | | | 4.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1197260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197260 -12.484657 -12.484657 -7.2611027 3.9688098 -3.4315853 -22.320533 -12.484657 0 1197300 -12.484965 -12.484965 0.063283481 -0.30718936 2.9941164 -2.4970766 -12.484965 0 1197400 -12.484986 -12.484986 -0.024442198 -0.02539733 -0.02531517 -0.022614093 -12.484986 0 1197500 -12.484986 -12.484986 -0.043554507 -0.062618094 -0.062368918 -0.0056765114 -12.484986 0 1197600 -12.484986 -12.484986 -0.02133922 -0.03467287 -0.034056021 0.00471123 -12.484986 0 1197700 -12.484986 -12.484986 -0.0016023464 -0.00023113414 -0.00034679313 -0.0042291119 -12.484986 0 1197800 -12.484986 -12.484986 0.00033687579 0.00064678754 0.00020813337 0.00015570646 -12.484986 0 1197817 -12.484986 -12.484986 4.6364702e-05 -6.7695445e-06 5.8158242e-05 8.7705407e-05 -12.484986 0 Loop time of 1.14757 on 1 procs for 557 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 = -12.4846567347 -12.4849856928 -12.4849856928 Force two-norm initial, final = 0.0766073 4.05563e-07 Force max component initial, final = 0.0731987 2.87637e-07 Final line search alpha, max atom move = 1 2.87637e-07 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 92.96 Neigh | 0.0087929 | 0.0087929 | 0.0087929 | 0.0 | 0.77 Comm | 0.013227 | 0.013227 | 0.013227 | 0.0 | 1.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.05813 | | | 5.07 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1197817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197817 -12.490341 -12.490341 -9.046375 2.7897796 -4.3426947 -25.58621 -12.490341 0 1197900 -12.490764 -12.490764 -0.17909388 -0.20367296 -0.11387818 -0.21973048 -12.490764 0 1198000 -12.490765 -12.490765 0.0072280553 -0.021912066 0.030231653 0.013364579 -12.490765 0 1198100 -12.490765 -12.490765 -0.0032061021 0.01231545 -0.018539345 -0.0033944115 -12.490765 0 1198200 -12.490765 -12.490765 0.028755639 0.068314148 -0.031439229 0.049391997 -12.490765 0 1198300 -12.490765 -12.490765 -0.00085984301 0.00072604762 -0.0027058813 -0.00059969533 -12.490765 0 1198400 -12.490765 -12.490765 -0.0025121147 -0.0032494916 -0.00067346046 -0.0036133919 -12.490765 0 1198500 -12.490765 -12.490765 0.00028560648 0.00061044768 0.0015130379 -0.0012666661 -12.490765 0 1198523 -12.490765 -12.490765 -1.1304058e-06 -1.6419078e-06 -2.7887981e-06 1.0394885e-06 -12.490765 0 Loop time of 1.32943 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4903405213 -12.4907652604 -12.4907652604 Force two-norm initial, final = 0.0871416 2.85964e-07 Force max component initial, final = 0.0838829 5.70497e-08 Final line search alpha, max atom move = 0.5 2.85249e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 94.00 Neigh | 0.011038 | 0.011038 | 0.011038 | 0.0 | 0.83 Comm | 0.016743 | 0.016743 | 0.016743 | 0.0 | 1.26 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.05 Other | | 0.05118 | | | 3.85 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1198523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198523 -12.496301 -12.496301 -8.5389592 4.301803 -4.8403672 -25.078313 -12.496301 0 1198600 -12.496725 -12.496725 0.1609143 -0.10073458 0.13228748 0.45118999 -12.496725 0 1198700 -12.496731 -12.496731 0.0066915722 -0.018806319 0.019682487 0.019198548 -12.496731 0 1198800 -12.496731 -12.496731 -0.029246263 -0.10420267 -0.00085033321 0.017314214 -12.496731 0 1198900 -12.496731 -12.496731 0.00012174981 0.00095422107 -0.0075112131 0.0069222415 -12.496731 0 1199000 -12.496731 -12.496731 -0.00074391012 0.012668813 -0.016123969 0.0012234259 -12.496731 0 1199100 -12.496731 -12.496731 0.004013858 0.00049470806 0.0062580282 0.0052888377 -12.496731 0 1199200 -12.496731 -12.496731 0.00088475228 0.00035178936 0.0015687987 0.00073366873 -12.496731 0 1199232 -12.496731 -12.496731 1.2770892e-06 -3.1196452e-05 -2.9679862e-05 6.4707581e-05 -12.496731 0 Loop time of 1.48322 on 1 procs for 709 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4963014275 -12.49673124 -12.49673124 Force two-norm initial, final = 0.0865198 6.56812e-07 Force max component initial, final = 0.0821881 2.12074e-07 Final line search alpha, max atom move = 0.5 1.06037e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4042 | 1.4042 | 1.4042 | 0.0 | 94.67 Neigh | 0.0085611 | 0.0085611 | 0.0085611 | 0.0 | 0.58 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 1.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.04 Other | | 0.05286 | | | 3.56 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1199232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199232 -12.50182 -12.50182 -8.0737821 3.7051536 -5.1225462 -22.803954 -12.50182 0 1199300 -12.502163 -12.502163 -0.30836145 -0.65113715 0.072317667 -0.34626486 -12.502163 0 1199400 -12.502171 -12.502171 -0.21685361 -0.27008589 0.28119282 -0.66166777 -12.502171 0 1199500 -12.502174 -12.502174 0.31944871 0.41680534 0.097078837 0.44446195 -12.502174 0 1199600 -12.502177 -12.502177 0.17197423 0.052740394 0.22092751 0.24225477 -12.502177 0 1199700 -12.502178 -12.502178 0.01639705 0.01207226 0.01424591 0.022872978 -12.502178 0 1199800 -12.502178 -12.502178 0.00010048955 0.00042179799 0.00038970577 -0.0005100351 -12.502178 0 1199900 -12.502178 -12.502178 -2.2808426e-05 -1.5017951e-05 -4.0758204e-05 -1.2649122e-05 -12.502178 0 1199994 -12.502178 -12.502178 5.6159755e-07 2.7052929e-06 1.1327644e-06 -2.1532647e-06 -12.502178 0 Loop time of 1.69931 on 1 procs for 762 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5018198496 -12.5021777556 -12.5021777556 Force two-norm initial, final = 0.0790383 1.35733e-08 Force max component initial, final = 0.0747076 8.85869e-09 Final line search alpha, max atom move = 0.5 4.42934e-09 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 94.25 Neigh | 0.010589 | 0.010589 | 0.010589 | 0.0 | 0.62 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 1.61 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.04 Other | | 0.05896 | | | 3.47 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1199994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199994 -12.505849 -12.505849 -5.5081874 4.7541792 -4.9906695 -16.288072 -12.505849 0 1200000 -12.505968 -12.505968 -3.6191948 -2.203168 -5.1183643 -3.5360522 -12.505968 0 1200100 -12.506032 -12.506032 0.0052452704 -0.09042287 -0.049502542 0.15566122 -12.506032 0 1200200 -12.506032 -12.506032 -0.014147829 -0.045728832 -0.069438951 0.072724295 -12.506032 0 1200300 -12.506032 -12.506032 -0.020624179 -0.024878695 -0.01409274 -0.022901103 -12.506032 0 1200400 -12.506032 -12.506032 5.3968904e-05 1.6287838e-05 8.5808838e-05 5.9810036e-05 -12.506032 0 1200500 -12.506032 -12.506032 6.4075258e-05 6.6129449e-05 -5.3340124e-05 0.00017943645 -12.506032 0 1200600 -12.506032 -12.506032 1.3491339e-07 2.3697899e-07 1.527781e-07 1.4983081e-08 -12.506032 0 1200700 -12.506032 -12.506032 1.6323979e-08 1.6095829e-08 1.7083095e-08 1.5793014e-08 -12.506032 0 1200770 -12.506032 -12.506032 1.0162766e-10 2.8125932e-10 -3.2064305e-11 5.5687956e-11 -12.506032 0 Loop time of 1.9258 on 1 procs for 776 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5058487727 -12.5060321761 -12.5060321761 Force two-norm initial, final = 0.0589795 1.62967e-12 Force max component initial, final = 0.0533447 9.208e-13 Final line search alpha, max atom move = 1 9.208e-13 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8372 | 1.8372 | 1.8372 | 0.0 | 95.40 Neigh | 0.0066226 | 0.0066226 | 0.0066226 | 0.0 | 0.34 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 1.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.04 Other | | 0.06168 | | | 3.20 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1200770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200770 -12.507181 -12.507181 -2.3565366 3.7401826 -4.5498253 -6.2599669 -12.507181 0 1200800 -12.507203 -12.507203 -0.36541545 -0.44068076 -0.65690876 0.0013431645 -12.507203 0 1200900 -12.507205 -12.507205 0.029828579 0.054693114 -0.030690411 0.065483035 -12.507205 0 1201000 -12.507205 -12.507205 0.063921658 0.081979035 0.071308205 0.038477735 -12.507205 0 1201100 -12.507205 -12.507205 0.020851705 0.061696292 0.024316842 -0.02345802 -12.507205 0 1201200 -12.507205 -12.507205 0.0021835215 0.0039640563 -0.0049982748 0.0075847829 -12.507205 0 1201300 -12.507205 -12.507205 0.0010556315 0.0034684903 -0.0022215333 0.0019199375 -12.507205 0 1201400 -12.507205 -12.507205 0.00016465456 8.1511909e-05 -3.0952176e-05 0.00044340394 -12.507205 0 1201442 -12.507205 -12.507205 0.00013592665 0.0010831642 -0.00039969402 -0.0002756902 -12.507205 0 Loop time of 1.67814 on 1 procs for 672 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 = -12.5071806195 -12.5072049884 -12.5072049884 Force two-norm initial, final = 0.0284064 3.90163e-06 Force max component initial, final = 0.0204977 3.54601e-06 Final line search alpha, max atom move = 1 3.54601e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5893 | 1.5893 | 1.5893 | 0.0 | 94.71 Neigh | 0.0030732 | 0.0030732 | 0.0030732 | 0.0 | 0.18 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 1.00 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.06806 | | | 4.06 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1201442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201442 -12.505116 -12.505116 3.2907872 4.9679491 -4.0949135 8.999326 -12.505116 0 1201500 -12.505165 -12.505165 -0.28259326 -0.078562739 -0.58497768 -0.18423935 -12.505165 0 1201600 -12.505168 -12.505168 0.07056384 -0.27492777 0.23838872 0.24823057 -12.505168 0 1201700 -12.505169 -12.505169 -0.02204783 -0.052705464 0.020475638 -0.033913664 -12.505169 0 1201800 -12.505169 -12.505169 7.7938131e-05 0.0033861867 -0.0036887971 0.00053642479 -12.505169 0 1201900 -12.505169 -12.505169 -0.0024492855 -0.0028216779 -0.002300101 -0.0022260776 -12.505169 0 1202000 -12.505169 -12.505169 -0.00032229933 -0.00034199416 -0.00023398733 -0.00039091651 -12.505169 0 1202100 -12.505169 -12.505169 -2.2723662e-05 -5.9949407e-06 2.095969e-05 -8.3135734e-05 -12.505169 0 1202148 -12.505169 -12.505169 -5.5510383e-09 -5.0385982e-08 -2.1694159e-07 2.5067446e-07 -12.505169 0 Loop time of 1.60818 on 1 procs for 706 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5051162792 -12.5051687081 -12.5051687081 Force two-norm initial, final = 0.0367591 1.91046e-08 Force max component initial, final = 0.0294651 5.1481e-09 Final line search alpha, max atom move = 0.5 2.57405e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 93.67 Neigh | 0.0038168 | 0.0038168 | 0.0038168 | 0.0 | 0.24 Comm | 0.02889 | 0.02889 | 0.02889 | 0.0 | 1.80 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.04 Other | | 0.06822 | | | 4.24 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1202148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202148 -12.499717 -12.499717 8.0315015 2.1676346 -1.8359444 23.762814 -12.499717 0 1202200 -12.500042 -12.500042 0.00054739921 1.7603619 -2.0656763 0.3069566 -12.500042 0 1202300 -12.500055 -12.500055 0.058777619 -0.019834686 -0.038904913 0.23507245 -12.500055 0 1202400 -12.500056 -12.500056 -0.050456401 -0.10601254 0.043438308 -0.08879497 -12.500056 0 1202500 -12.500056 -12.500056 0.026082179 0.032702569 -0.040090233 0.0856342 -12.500056 0 1202600 -12.500056 -12.500056 -0.0029474939 -0.0033047669 -0.0013740097 -0.0041637052 -12.500056 0 1202700 -12.500056 -12.500056 -0.00092839873 -0.0055031962 0.0016034272 0.0011145728 -12.500056 0 1202800 -12.500056 -12.500056 -0.00051386581 -0.0016439884 -0.0014822206 0.0015846116 -12.500056 0 1202865 -12.500056 -12.500056 9.898886e-08 -1.4542783e-06 -6.3311257e-06 8.0823706e-06 -12.500056 0 Loop time of 1.67687 on 1 procs for 717 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4997168128 -12.5000559788 -12.5000559788 Force two-norm initial, final = 0.0800449 1.88086e-07 Force max component initial, final = 0.0778116 4.20949e-08 Final line search alpha, max atom move = 0.5 2.10475e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 94.86 Neigh | 0.0090935 | 0.0090935 | 0.0090935 | 0.0 | 0.54 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 1.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.04 Other | | 0.05797 | | | 3.46 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1202865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202865 -12.492075 -12.492075 12.216396 1.5629125 -0.39179688 35.478073 -12.492075 0 1202900 -12.492743 -12.492743 0.23744765 0.24464974 0.33653596 0.13115725 -12.492743 0 1203000 -12.492785 -12.492785 0.38625021 0.20434765 0.3093342 0.64506877 -12.492785 0 1203100 -12.492786 -12.492786 0.032400265 0.06123586 0.020753631 0.015211303 -12.492786 0 1203200 -12.492786 -12.492786 0.1169445 0.21739099 0.12733146 0.0061110476 -12.492786 0 1203300 -12.492787 -12.492787 -0.00052018811 -0.00056928155 -0.00387332 0.0028820372 -12.492787 0 1203400 -12.492787 -12.492787 -0.0014755315 -0.001090742 -0.0029564221 -0.00037943032 -12.492787 0 1203485 -12.492787 -12.492787 -8.5302432e-05 -4.0678815e-05 -5.4516113e-05 -0.00016071237 -12.492787 0 Loop time of 1.4922 on 1 procs for 620 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4920745473 -12.4927866778 -12.4927866778 Force two-norm initial, final = 0.118799 6.12521e-07 Force max component initial, final = 0.116207 5.26363e-07 Final line search alpha, max atom move = 1 5.26363e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 92.91 Neigh | 0.014711 | 0.014711 | 0.014711 | 0.0 | 0.99 Comm | 0.016024 | 0.016024 | 0.016024 | 0.0 | 1.07 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.04 Other | | 0.07431 | | | 4.98 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1203485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203485 -12.483564 -12.483564 14.55458 0.92980798 0.62504657 42.108886 -12.483564 0 1203500 -12.484385 -12.484385 -1.3290159 -0.23873094 -2.4470838 -1.3012331 -12.484385 0 1203600 -12.484524 -12.484524 0.19757406 0.33297597 -0.57994576 0.83969196 -12.484524 0 1203700 -12.484526 -12.484526 0.00057612025 0.014610442 -0.022400783 0.0095187017 -12.484526 0 1203800 -12.484526 -12.484526 -0.022052915 -0.022837054 -0.028205719 -0.015115972 -12.484526 0 1203900 -12.484526 -12.484526 -0.0021044509 -0.010562559 1.1286906e-05 0.004237919 -12.484526 0 1204000 -12.484526 -12.484526 -0.00025427106 -0.00036264088 6.1207051e-05 -0.00046137934 -12.484526 0 1204075 -12.484526 -12.484526 -5.9796706e-06 -3.7118299e-05 7.9750057e-05 -6.0570769e-05 -12.484526 0 Loop time of 1.30436 on 1 procs for 590 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 = -12.4835639371 -12.4845263578 -12.4845263578 Force two-norm initial, final = 0.140894 3.97522e-07 Force max component initial, final = 0.137982 2.61441e-07 Final line search alpha, max atom move = 1 2.61441e-07 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 92.17 Neigh | 0.010527 | 0.010527 | 0.010527 | 0.0 | 0.81 Comm | 0.031298 | 0.031298 | 0.031298 | 0.0 | 2.40 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.04 Other | | 0.05964 | | | 4.57 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1204075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204075 -12.475163 -12.475163 14.565621 -1.0471922 1.0781234 43.665932 -12.475163 0 1204100 -12.476077 -12.476077 -0.39043912 -0.037635286 0.23656657 -1.3702486 -12.476077 0 1204200 -12.476171 -12.476171 -0.28219157 -0.21189945 -0.4630962 -0.17157907 -12.476171 0 1204300 -12.476172 -12.476172 -0.013148056 0.0087912887 0.0033667752 -0.051602232 -12.476172 0 1204400 -12.476172 -12.476172 0.013993331 -0.0030326734 -0.037138389 0.082151057 -12.476172 0 1204500 -12.476172 -12.476172 -0.0038114564 -0.001200155 -0.0006855904 -0.009548624 -12.476172 0 1204600 -12.476172 -12.476172 -0.0031488503 -0.0025071244 -0.0024328658 -0.0045065607 -12.476172 0 1204679 -12.476172 -12.476172 0.001272595 0.0010314272 0.0010286674 0.0017576903 -12.476172 0 Loop time of 1.19866 on 1 procs for 604 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 = -12.4751632426 -12.4761720166 -12.4761720166 Force two-norm initial, final = 0.146124 7.514e-06 Force max component initial, final = 0.143154 5.76208e-06 Final line search alpha, max atom move = 1 5.76208e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 93.38 Neigh | 0.011751 | 0.011751 | 0.011751 | 0.0 | 0.98 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 1.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.11 Other | | 0.05078 | | | 4.24 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1204679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204679 -12.467461 -12.467461 14.441817 -0.67394631 1.8230601 42.176338 -12.467461 0 1204700 -12.468278 -12.468278 6.3578157 7.7237286 3.5775179 7.7722006 -12.468278 0 1204800 -12.468388 -12.468388 -0.53310037 -0.77870477 -0.024170614 -0.79642572 -12.468388 0 1204900 -12.468389 -12.468389 0.042272485 0.056112031 0.10441072 -0.033705297 -12.468389 0 1205000 -12.468389 -12.468389 0.0098864459 0.014341311 0.0016239472 0.013694079 -12.468389 0 1205100 -12.468389 -12.468389 0.0025700842 0.010369363 -0.0027951466 0.00013603576 -12.468389 0 1205200 -12.468389 -12.468389 0.0029075613 0.0049220004 0.0019417672 0.0018589163 -12.468389 0 1205300 -12.468389 -12.468389 6.2563989e-05 0.0012682996 -0.00071550285 -0.00036510476 -12.468389 0 1205334 -12.468389 -12.468389 -0.00026764858 -0.00021952671 -0.00023453715 -0.00034888188 -12.468389 0 Loop time of 1.2733 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 = -12.4674605683 -12.4683893133 -12.4683893133 Force two-norm initial, final = 0.141194 1.63463e-06 Force max component initial, final = 0.138342 1.14434e-06 Final line search alpha, max atom move = 1 1.14434e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 93.98 Neigh | 0.0099432 | 0.0099432 | 0.0099432 | 0.0 | 0.78 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 1.24 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.05017 | | | 3.94 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1205334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205334 -12.471165 -12.471165 -4.470486 -1.011604 1.203388 -13.603242 -12.471165 0 1205400 -12.471277 -12.471277 -0.18655063 -0.99245662 0.77606398 -0.34325925 -12.471277 0 1205500 -12.47128 -12.47128 -0.0036696799 0.13110797 -0.092864005 -0.049253003 -12.47128 0 1205600 -12.47128 -12.47128 -0.017942455 -0.081868765 -0.0025189878 0.030560387 -12.47128 0 1205700 -12.47128 -12.47128 0.002852219 -0.0017129965 0.0030014646 0.007268189 -12.47128 0 1205800 -12.47128 -12.47128 0.00029004288 0.0024567106 0.0021950507 -0.0037816327 -12.47128 0 1205900 -12.47128 -12.47128 0.0014642773 0.002037521 -0.0006531625 0.0030084735 -12.47128 0 1206000 -12.47128 -12.47128 0.00026476536 -0.0013384846 0.0017133227 0.00041945799 -12.47128 0 1206100 -12.47128 -12.47128 0.00058062267 0.00080080671 0.00083554451 0.00010551681 -12.47128 0 1206200 -12.47128 -12.47128 -2.784064e-06 -2.4100102e-06 -2.46758e-06 -3.4746019e-06 -12.47128 0 1206300 -12.47128 -12.47128 1.6285431e-06 1.293374e-06 1.264353e-06 2.3279023e-06 -12.47128 0 1206400 -12.47128 -12.47128 -1.7361471e-10 -1.0032455e-09 2.0165579e-09 -1.5341566e-09 -12.47128 0 1206451 -12.47128 -12.47128 2.7176656e-10 7.4948388e-10 -4.7570844e-10 5.4152424e-10 -12.47128 0 Loop time of 2.55544 on 1 procs for 1117 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 = -12.4711647812 -12.4712799765 -12.4712799765 Force two-norm initial, final = 0.045785 4.09264e-12 Force max component initial, final = 0.0446431 2.45921e-12 Final line search alpha, max atom move = 1 2.45921e-12 Iterations, force evaluations = 1117 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4251 | 2.4251 | 2.4251 | 0.0 | 94.90 Neigh | 0.0047266 | 0.0047266 | 0.0047266 | 0.0 | 0.18 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 1.02 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.04 Other | | 0.0983 | | | 3.85 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206451 -12.463611 -12.463611 11.867389 -3.1284448 1.3927743 37.337838 -12.463611 0 1206500 -12.464316 -12.464316 0.13468644 0.39725642 0.88211938 -0.87531648 -12.464316 0 1206600 -12.464342 -12.464342 0.0021394657 -0.0026160127 -0.030450872 0.039485282 -12.464342 0 1206700 -12.464342 -12.464342 -0.016242533 0.022078361 0.046800748 -0.11760671 -12.464342 0 1206800 -12.464343 -12.464343 0.011619011 -0.022641789 -0.0070160846 0.064514907 -12.464343 0 1206900 -12.464343 -12.464343 -0.0077109746 -0.0012207693 -0.014468521 -0.0074436332 -12.464343 0 1207000 -12.464343 -12.464343 0.00049082674 0.00086192048 0.00028145685 0.00032910289 -12.464343 0 1207100 -12.464343 -12.464343 -6.5025606e-06 -3.6716201e-06 -6.3974029e-06 -9.4386586e-06 -12.464343 0 1207132 -12.464343 -12.464343 -1.2732074e-06 -1.4275836e-05 -5.7875691e-06 1.6243783e-05 -12.464343 0 Loop time of 1.32537 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 = -12.4636112348 -12.4643425434 -12.4643425434 Force two-norm initial, final = 0.125373 7.37225e-08 Force max component initial, final = 0.122512 5.32966e-08 Final line search alpha, max atom move = 1 5.32966e-08 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 93.95 Neigh | 0.011061 | 0.011061 | 0.011061 | 0.0 | 0.83 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 1.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.05178 | | | 3.91 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207132 -12.457808 -12.457808 11.265138 -2.0730041 1.9937291 33.874689 -12.457808 0 1207200 -12.458382 -12.458382 -3.0927233 -2.0190693 -4.0677511 -3.1913494 -12.458382 0 1207300 -12.458395 -12.458395 0.057766327 0.15290376 0.068571892 -0.048176675 -12.458395 0 1207400 -12.458396 -12.458396 0.039373626 -0.03628396 0.079571758 0.074833081 -12.458396 0 1207500 -12.458396 -12.458396 -0.0036918176 -0.05150119 -0.089526096 0.12995183 -12.458396 0 1207600 -12.458396 -12.458396 0.0088137768 0.0064330948 0.0089081119 0.011100124 -12.458396 0 1207700 -12.458396 -12.458396 0.0025052886 0.0036353187 0.0080908107 -0.0042102636 -12.458396 0 1207800 -12.458396 -12.458396 -0.00012147345 -0.00011930671 4.0217657e-05 -0.0002853313 -12.458396 0 1207869 -12.458396 -12.458396 -9.7195917e-07 4.4619948e-06 -4.3685821e-06 -3.0092902e-06 -12.458396 0 Loop time of 1.79215 on 1 procs for 737 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4578083824 -12.4583958032 -12.4583958032 Force two-norm initial, final = 0.113595 1.81948e-07 Force max component initial, final = 0.111199 3.67192e-08 Final line search alpha, max atom move = 0.5 1.83596e-08 Iterations, force evaluations = 737 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7086 | 1.7086 | 1.7086 | 0.0 | 95.34 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 0.64 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 0.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.05387 | | | 3.01 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1207869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207869 -12.453019 -12.453019 8.8191578 -2.3755613 1.2089168 27.624118 -12.453019 0 1207900 -12.453388 -12.453388 -1.2462818 -3.3462951 -0.91802328 0.52547297 -12.453388 0 1208000 -12.453423 -12.453423 -0.12879356 -0.021102725 -0.44094393 0.07566596 -12.453423 0 1208100 -12.453424 -12.453424 -0.014905223 -0.063232115 0.11107666 -0.092560213 -12.453424 0 1208200 -12.453424 -12.453424 0.02954886 0.042654057 -0.00062467253 0.046617196 -12.453424 0 1208300 -12.453424 -12.453424 0.010449103 0.00076322543 0.00062738392 0.029956699 -12.453424 0 1208400 -12.453424 -12.453424 -0.0072347678 0.037268392 -0.026797407 -0.032175288 -12.453424 0 1208500 -12.453424 -12.453424 -0.00050735554 -0.0028035682 -0.0050749377 0.0063564392 -12.453424 0 1208600 -12.453424 -12.453424 0.00054753046 -0.0005019359 0.0025561319 -0.00041160461 -12.453424 0 1208700 -12.453424 -12.453424 0.0010654607 0.00040143546 0.0019147125 0.00088023401 -12.453424 0 1208800 -12.453424 -12.453424 0.00039662127 0.00088520427 0.00013522174 0.00016943779 -12.453424 0 1208900 -12.453424 -12.453424 2.2748827e-05 2.6443686e-05 2.0266861e-05 2.1535935e-05 -12.453424 0 1208931 -12.453424 -12.453424 1.802379e-09 -4.521274e-07 7.0098569e-07 -2.4345116e-07 -12.453424 0 Loop time of 2.43185 on 1 procs for 1062 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.453019022 -12.4534239941 -12.4534239941 Force two-norm initial, final = 0.0928022 4.66348e-09 Force max component initial, final = 0.0907198 2.30283e-09 Final line search alpha, max atom move = 0.5 1.15142e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3059 | 2.3059 | 2.3059 | 0.0 | 94.82 Neigh | 0.0075631 | 0.0075631 | 0.0075631 | 0.0 | 0.31 Comm | 0.024847 | 0.024847 | 0.024847 | 0.0 | 1.02 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.04 Other | | 0.09227 | | | 3.79 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1208931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208931 -12.449173 -12.449173 6.3716991 -2.6048631 0.49863579 21.221325 -12.449173 0 1209000 -12.449428 -12.449428 0.11134419 0.10114051 0.32259091 -0.08969884 -12.449428 0 1209100 -12.449431 -12.449431 -0.0025450762 -0.0080928522 -0.0050439314 0.0055015549 -12.449431 0 1209200 -12.449431 -12.449431 0.0066533316 0.0064726833 0.011280248 0.0022070637 -12.449431 0 1209300 -12.449431 -12.449431 0.0020463903 0.0017365278 0.00059751171 0.0038051313 -12.449431 0 1209400 -12.449431 -12.449431 -0.00016461937 -2.9654917e-05 -0.00019703536 -0.00026716782 -12.449431 0 1209500 -12.449431 -12.449431 2.1258093e-05 4.2149597e-05 1.7041193e-05 4.5834888e-06 -12.449431 0 1209600 -12.449431 -12.449431 8.3328373e-08 -9.5791597e-07 -4.3603677e-06 5.5682687e-06 -12.449431 0 1209643 -12.449431 -12.449431 7.6658343e-09 9.6732172e-09 7.2320245e-09 6.0922611e-09 -12.449431 0 Loop time of 1.38372 on 1 procs for 712 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4491732793 -12.4494308208 -12.4494308208 Force two-norm initial, final = 0.0715975 3.24258e-10 Force max component initial, final = 0.0697174 6.37551e-11 Final line search alpha, max atom move = 0.5 3.18775e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 94.44 Neigh | 0.0070641 | 0.0070641 | 0.0070641 | 0.0 | 0.51 Comm | 0.01658 | 0.01658 | 0.01658 | 0.0 | 1.20 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.05 Other | | 0.05254 | | | 3.80 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1209643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209643 -12.446288 -12.446288 4.6153041 -2.1736472 0.23984149 15.779718 -12.446288 0 1209700 -12.446428 -12.446428 -0.065819775 -0.003213585 -0.086668659 -0.10757708 -12.446428 0 1209800 -12.44643 -12.44643 -0.04451644 -0.053294048 0.066942981 -0.14719825 -12.44643 0 1209900 -12.44643 -12.44643 -0.13502981 -0.034592305 -0.21248341 -0.15801373 -12.44643 0 1210000 -12.446431 -12.446431 0.038498318 0.10425046 -0.0046356005 0.015880098 -12.446431 0 1210100 -12.446431 -12.446431 -0.023245562 -0.016041644 -0.030224951 -0.02347009 -12.446431 0 1210200 -12.446431 -12.446431 0.00050891857 0.0010117811 -0.0020722343 0.0025872089 -12.446431 0 1210300 -12.446431 -12.446431 0.0001183481 0.0004134398 -5.8843878e-05 4.4837768e-07 -12.446431 0 1210346 -12.446431 -12.446431 2.9048915e-06 3.0227896e-05 -7.4214064e-06 -1.4091815e-05 -12.446431 0 Loop time of 1.64348 on 1 procs for 703 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 = -12.4462876334 -12.4464313481 -12.4464313481 Force two-norm initial, final = 0.0533564 2.51083e-07 Force max component initial, final = 0.0518555 9.93583e-08 Final line search alpha, max atom move = 1 9.93583e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 94.53 Neigh | 0.0055208 | 0.0055208 | 0.0055208 | 0.0 | 0.34 Comm | 0.030542 | 0.030542 | 0.030542 | 0.0 | 1.86 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.05294 | | | 3.22 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1210346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210346 -12.444301 -12.444301 3.620897 -1.1490535 0.47593459 11.53581 -12.444301 0 1210400 -12.444372 -12.444372 -0.20941829 -0.25935266 -0.19924888 -0.16965334 -12.444372 0 1210500 -12.444373 -12.444373 -0.026411768 -0.032136168 -0.071312442 0.024213306 -12.444373 0 1210600 -12.444374 -12.444374 -0.012706529 -0.02043527 -0.030787482 0.013103164 -12.444374 0 1210700 -12.444374 -12.444374 -0.0060998441 -0.0068623447 -0.0057458059 -0.0056913817 -12.444374 0 1210800 -12.444374 -12.444374 0.00045654806 -0.0077560494 0.0014485254 0.0076771682 -12.444374 0 1210900 -12.444374 -12.444374 -6.6367953e-05 0.0015013414 -0.00080815965 -0.00089228565 -12.444374 0 1211000 -12.444374 -12.444374 -0.00015248255 -0.00017519844 -0.00017986006 -0.00010238915 -12.444374 0 1211052 -12.444374 -12.444374 5.5302212e-08 -4.8787591e-07 7.4855549e-07 -9.4772941e-08 -12.444374 0 Loop time of 1.36761 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4443007242 -12.4443740978 -12.4443740978 Force two-norm initial, final = 0.0388031 2.04201e-07 Force max component initial, final = 0.0379169 4.89534e-08 Final line search alpha, max atom move = 0.5 2.44767e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 94.63 Neigh | 0.0048344 | 0.0048344 | 0.0048344 | 0.0 | 0.35 Comm | 0.016199 | 0.016199 | 0.016199 | 0.0 | 1.18 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.05 Other | | 0.05158 | | | 3.77 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1211052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211052 -12.443208 -12.443208 1.9963426 -0.63361204 0.24957119 6.3730687 -12.443208 0 1211100 -12.443229 -12.443229 0.27458007 0.68565691 -0.10450164 0.24258495 -12.443229 0 1211200 -12.44323 -12.44323 0.058717548 -0.1142525 0.097594594 0.19281055 -12.44323 0 1211300 -12.44323 -12.44323 0.018421373 0.08340022 0.0031240473 -0.031260148 -12.44323 0 1211400 -12.44323 -12.44323 0.002677278 -0.0013376288 0.0069274037 0.0024420591 -12.44323 0 1211500 -12.44323 -12.44323 -0.0014688523 -0.0038253446 0.0014849078 -0.00206612 -12.44323 0 1211600 -12.44323 -12.44323 0.0010631777 0.0022067593 0.000102234 0.00088053979 -12.44323 0 1211700 -12.44323 -12.44323 0.0001051416 9.707653e-05 -8.0730737e-05 0.00029907902 -12.44323 0 1211732 -12.44323 -12.44323 2.0295598e-05 4.356872e-05 1.8689485e-05 -1.3714104e-06 -12.44323 0 Loop time of 1.24798 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4432076549 -12.4432304261 -12.4432304261 Force two-norm initial, final = 0.0214359 1.60697e-07 Force max component initial, final = 0.0209508 1.43242e-07 Final line search alpha, max atom move = 1 1.43242e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 94.57 Neigh | 0.00314 | 0.00314 | 0.00314 | 0.0 | 0.25 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 1.23 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.04851 | | | 3.89 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211732 -12.442985 -12.442985 0.42550155 -0.11220365 0.031374993 1.3573333 -12.442985 0 1211800 -12.442986 -12.442986 -0.0032732051 0.0018866359 0.0002225792 -0.01192883 -12.442986 0 1211900 -12.442986 -12.442986 -0.00365155 -0.0039924661 -0.0045419743 -0.0024202097 -12.442986 0 1212000 -12.442986 -12.442986 8.9118347e-05 3.6060112e-05 1.8709713e-05 0.00021258522 -12.442986 0 1212097 -12.442986 -12.442986 3.7453349e-09 -7.7768968e-07 7.7944686e-07 9.4788213e-09 -12.442986 0 Loop time of 0.807287 on 1 procs for 365 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.44298464 -12.4429856957 -12.4429856957 Force two-norm initial, final = 0.00455723 6.72798e-09 Force max component initial, final = 0.0044625 2.56263e-09 Final line search alpha, max atom move = 0.5 1.28132e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77163 | 0.77163 | 0.77163 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082407 | 0.0082407 | 0.0082407 | 0.0 | 1.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.04 Other | | 0.02702 | | | 3.35 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1212097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212097 -12.443629 -12.443629 -1.10151 0.39601477 -0.17990011 -3.5206446 -12.443629 0 1212100 -12.44363 -12.44363 0.64045107 -0.51591268 0.28802924 2.1492367 -12.44363 0 1212200 -12.443636 -12.443636 0.00094640062 0.0018385802 0.0010951658 -9.4544078e-05 -12.443636 0 1212300 -12.443636 -12.443636 -0.0057882859 -0.0096491987 -0.0032754337 -0.0044402254 -12.443636 0 1212400 -12.443636 -12.443636 -0.0006335632 -0.0017964959 -0.00081585273 0.00071165906 -12.443636 0 1212500 -12.443636 -12.443636 -0.00029447284 -1.8790384e-05 -0.00022616289 -0.00063846525 -12.443636 0 1212576 -12.443636 -12.443636 1.1206017e-06 2.0533383e-05 2.2645891e-05 -3.9817469e-05 -12.443636 0 Loop time of 1.18383 on 1 procs for 479 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 = -12.4436292892 -12.4436364665 -12.4436364665 Force two-norm initial, final = 0.0118626 1.65476e-07 Force max component initial, final = 0.011575 1.3091e-07 Final line search alpha, max atom move = 1 1.3091e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 93.11 Neigh | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 0.95 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.04 Other | | 0.0691 | | | 5.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1212576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212576 -12.445151 -12.445151 -2.5949724 0.87442959 -0.3856093 -8.2737374 -12.445151 0 1212600 -12.445187 -12.445187 0.22846063 0.26356052 0.27668544 0.14513593 -12.445187 0 1212700 -12.44519 -12.44519 0.0030735458 0.050508872 0.072753053 -0.11404129 -12.44519 0 1212800 -12.445191 -12.445191 0.034116808 -0.0041040806 0.04101812 0.065436385 -12.445191 0 1212900 -12.445191 -12.445191 0.019950911 -0.020817767 -0.024656053 0.10532655 -12.445191 0 1213000 -12.445191 -12.445191 9.4734283e-05 0.0004587725 0.00030558781 -0.00048015746 -12.445191 0 1213100 -12.445191 -12.445191 3.9210017e-06 -2.5789889e-05 5.707754e-05 -1.9524647e-05 -12.445191 0 1213200 -12.445191 -12.445191 8.1789959e-08 -7.2324954e-07 1.2644856e-06 -2.9586622e-07 -12.445191 0 1213281 -12.445191 -12.445191 3.4299915e-10 -5.1222615e-09 3.7838515e-09 2.3674074e-09 -12.445191 0 Loop time of 1.74126 on 1 procs for 705 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4451505323 -12.4451909862 -12.4451909862 Force two-norm initial, final = 0.0278533 3.25196e-11 Force max component initial, final = 0.0272007 1.68377e-11 Final line search alpha, max atom move = 0.5 8.41885e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6688 | 1.6688 | 1.6688 | 0.0 | 95.84 Neigh | 0.0035429 | 0.0035429 | 0.0035429 | 0.0 | 0.20 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 0.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.05198 | | | 2.99 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1213281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213281 -12.447567 -12.447567 -4.0629047 1.3064824 -0.58663246 -12.908564 -12.447567 0 1213300 -12.447654 -12.447654 0.20631561 0.18477127 0.38610013 0.048075438 -12.447654 0 1213400 -12.447667 -12.447667 0.12546362 0.29946791 0.24041488 -0.16349193 -12.447667 0 1213500 -12.447667 -12.447667 0.072468277 0.069940205 0.067504111 0.079960516 -12.447667 0 1213600 -12.447668 -12.447668 -0.047610128 -0.06104655 -0.085747696 0.0039638608 -12.447668 0 1213700 -12.447668 -12.447668 0.010977682 0.010909707 0.0059257304 0.016097608 -12.447668 0 1213800 -12.447668 -12.447668 0.0053082882 0.0070551883 0.011538101 -0.0026684245 -12.447668 0 1213900 -12.447668 -12.447668 -0.0012157201 -6.4497841e-05 -0.0010764569 -0.0025062057 -12.447668 0 1214000 -12.447668 -12.447668 -1.405852e-05 -0.00016714607 -0.0011244175 0.001249388 -12.447668 0 1214100 -12.447668 -12.447668 -0.00028345119 -0.00011276805 -0.00035395884 -0.00038362668 -12.447668 0 1214200 -12.447668 -12.447668 5.4507527e-06 8.3105371e-06 5.0780162e-06 2.9637049e-06 -12.447668 0 1214248 -12.447668 -12.447668 2.3332817e-06 2.9268153e-06 2.0438192e-06 2.0292108e-06 -12.447668 0 Loop time of 2.92921 on 1 procs for 967 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 = -12.4475673516 -12.4476678411 -12.4476678411 Force two-norm initial, final = 0.0434345 1.36917e-08 Force max component initial, final = 0.042433 9.61903e-09 Final line search alpha, max atom move = 1 9.61903e-09 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7808 | 2.7808 | 2.7808 | 0.0 | 94.93 Neigh | 0.0049176 | 0.0049176 | 0.0049176 | 0.0 | 0.17 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 0.83 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.03 Other | | 0.118 | | | 4.03 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1214248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214248 -12.450905 -12.450905 -5.5077547 1.6742961 -0.78208719 -17.415473 -12.450905 0 1214300 -12.451075 -12.451075 0.63701528 0.14700266 1.3922006 0.37184254 -12.451075 0 1214400 -12.451092 -12.451092 0.0052278541 -0.057940203 -0.31410562 0.38772939 -12.451092 0 1214500 -12.451092 -12.451092 6.2572188e-05 -0.026410335 0.011646308 0.014951743 -12.451092 0 1214600 -12.451092 -12.451092 0.00058671161 0.0027908489 0.0037488832 -0.0047795972 -12.451092 0 1214700 -12.451092 -12.451092 0.00054212001 -0.0032628983 0.0025191531 0.0023701052 -12.451092 0 1214800 -12.451092 -12.451092 0.0024279125 0.0033255189 0.0042488024 -0.00029058375 -12.451092 0 1214900 -12.451092 -12.451092 -0.0011830264 -0.00020412745 -0.0013660742 -0.0019788774 -12.451092 0 1215000 -12.451092 -12.451092 -9.5198816e-06 5.4924552e-05 2.1272323e-05 -0.00010475652 -12.451092 0 1215100 -12.451092 -12.451092 2.3468576e-05 1.5203553e-05 9.3629653e-06 4.5839208e-05 -12.451092 0 1215200 -12.451092 -12.451092 -9.987541e-07 -1.1650949e-06 -1.1662391e-06 -6.6492831e-07 -12.451092 0 1215300 -12.451092 -12.451092 2.2045601e-07 4.1226069e-07 6.1619345e-07 -3.670861e-07 -12.451092 0 1215309 -12.451092 -12.451092 8.7647301e-11 1.9044479e-08 -9.5618251e-09 -9.2197124e-09 -12.451092 0 Loop time of 2.51294 on 1 procs for 1061 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4509054309 -12.4510922036 -12.4510922036 Force two-norm initial, final = 0.0585686 1.20269e-10 Force max component initial, final = 0.0572373 6.25734e-11 Final line search alpha, max atom move = 0.5 3.12867e-11 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3895 | 2.3895 | 2.3895 | 0.0 | 95.09 Neigh | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.31 Comm | 0.027857 | 0.027857 | 0.027857 | 0.0 | 1.11 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.04 Other | | 0.08642 | | | 3.44 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1215309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215309 -12.455215 -12.455215 -6.2593573 2.8068709 -0.81360275 -20.77134 -12.455215 0 1215400 -12.455493 -12.455493 0.31779915 0.63565964 0.51380858 -0.19607076 -12.455493 0 1215500 -12.455498 -12.455498 -0.25538181 -0.33202817 -0.28060323 -0.15351401 -12.455498 0 1215600 -12.455499 -12.455499 0.083664785 0.058723827 0.059909834 0.13236069 -12.455499 0 1215700 -12.455499 -12.455499 0.021377403 0.041234524 -0.0046513793 0.027549064 -12.455499 0 1215800 -12.455499 -12.455499 -0.001267306 -0.0061847427 -0.00041141647 0.0027942411 -12.455499 0 1215900 -12.455499 -12.455499 0.030628243 0.031572745 0.034809617 0.025502366 -12.455499 0 1216000 -12.455499 -12.455499 -0.00048004229 0.00043147481 -0.0010551444 -0.00081645729 -12.455499 0 1216100 -12.455499 -12.455499 0.0001417714 -0.00055820714 0.00039009689 0.00059342446 -12.455499 0 1216200 -12.455499 -12.455499 -0.00024904656 0.0012144097 -0.00082446204 -0.0011370874 -12.455499 0 1216300 -12.455499 -12.455499 1.2489045e-05 -4.3961032e-05 3.6143413e-05 4.5284754e-05 -12.455499 0 1216371 -12.455499 -12.455499 3.2992039e-09 8.1906124e-06 -2.7385613e-06 -5.4421536e-06 -12.455499 0 Loop time of 2.66393 on 1 procs for 1062 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4552149454 -12.4554988656 -12.4554988656 Force two-norm initial, final = 0.0702218 4.6643e-08 Force max component initial, final = 0.0682491 2.69027e-08 Final line search alpha, max atom move = 0.5 1.34514e-08 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5274 | 2.5274 | 2.5274 | 0.0 | 94.87 Neigh | 0.0078189 | 0.0078189 | 0.0078189 | 0.0 | 0.29 Comm | 0.028289 | 0.028289 | 0.028289 | 0.0 | 1.06 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.05 Other | | 0.09907 | | | 3.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1216371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216371 -12.46049 -12.46049 -8.292888 2.0925413 -1.1435408 -25.827664 -12.46049 0 1216400 -12.460876 -12.460876 0.82312396 -0.15005566 1.3003489 1.3190787 -12.460876 0 1216500 -12.46091 -12.46091 0.44046514 0.36304251 0.7026865 0.25566642 -12.46091 0 1216600 -12.460915 -12.460915 -0.36387469 -0.52001545 -0.42755084 -0.14405777 -12.460915 0 1216700 -12.460917 -12.460917 -0.25801515 -0.18506035 -0.40979316 -0.17919193 -12.460917 0 1216800 -12.460919 -12.460919 -0.036398934 -0.019479743 -0.073213276 -0.016503783 -12.460919 0 1216900 -12.460919 -12.460919 0.055757013 0.04150669 0.09864015 0.0271242 -12.460919 0 1217000 -12.460919 -12.460919 0.00066783974 -0.0047362393 0.0011352425 0.0056045159 -12.460919 0 1217100 -12.460919 -12.460919 -0.0023131834 -0.0038962118 -0.0019298241 -0.0011135144 -12.460919 0 1217200 -12.460919 -12.460919 3.1474149e-05 0.00077523364 -9.9751132e-05 -0.00058106006 -12.460919 0 1217300 -12.460919 -12.460919 2.7469891e-05 6.3542876e-06 4.4478579e-05 3.1576806e-05 -12.460919 0 1217400 -12.460919 -12.460919 -7.6394072e-09 2.4764012e-07 -2.5980473e-07 -1.0753611e-08 -12.460919 0 1217443 -12.460919 -12.460919 2.4859971e-10 4.9202752e-10 7.0658259e-10 -4.5281098e-10 -12.460919 0 Loop time of 2.5664 on 1 procs for 1072 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4604898662 -12.4609190967 -12.4609190967 Force two-norm initial, final = 0.0867358 3.13611e-11 Force max component initial, final = 0.0848375 7.71993e-12 Final line search alpha, max atom move = 0.5 3.85996e-12 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4139 | 2.4139 | 2.4139 | 0.0 | 94.06 Neigh | 0.016169 | 0.016169 | 0.016169 | 0.0 | 0.63 Comm | 0.044228 | 0.044228 | 0.044228 | 0.0 | 1.72 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.05 Other | | 0.09074 | | | 3.54 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217443 -12.466729 -12.466729 -9.2084074 2.7443267 -1.0481122 -29.321437 -12.466729 0 1217500 -12.467275 -12.467275 1.2339092 0.7862078 1.8714954 1.0440244 -12.467275 0 1217600 -12.467295 -12.467295 0.0055748258 0.027302302 -0.13846908 0.12789125 -12.467295 0 1217700 -12.467295 -12.467295 0.0024168409 -0.016814812 0.01578889 0.0082764447 -12.467295 0 1217798 -12.467295 -12.467295 -1.0652614e-09 -1.8768613e-06 1.9219308e-06 -4.8265218e-08 -12.467295 0 Loop time of 0.778207 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4667290151 -12.4672953358 -12.4672953358 Force two-norm initial, final = 0.0985389 3.63784e-07 Force max component initial, final = 0.0962769 7.96025e-08 Final line search alpha, max atom move = 0.5 3.98013e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72593 | 0.72593 | 0.72593 | 0.0 | 93.28 Neigh | 0.011667 | 0.011667 | 0.011667 | 0.0 | 1.50 Comm | 0.0098283 | 0.0098283 | 0.0098283 | 0.0 | 1.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.05 Other | | 0.03037 | | | 3.90 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1217798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217798 -12.473864 -12.473864 -11.29113 0.86947298 -1.3886415 -33.35422 -12.473864 0 1217800 -12.473898 -12.473898 -3.1800757 -4.2621701 -4.3037245 -0.97433247 -12.473898 0 1217900 -12.474581 -12.474581 -0.44455095 0.25857808 -1.3946192 -0.19761167 -12.474581 0 1218000 -12.47459 -12.47459 -0.032575075 0.53750756 -0.40427919 -0.23095359 -12.47459 0 1218100 -12.474593 -12.474593 -0.03622622 0.25539766 -0.32413664 -0.039939687 -12.474593 0 1218200 -12.474595 -12.474595 0.07396063 0.23961757 0.16635603 -0.18409171 -12.474595 0 1218300 -12.474595 -12.474595 0.041441104 0.045863225 0.038734005 0.039726082 -12.474595 0 1218400 -12.474595 -12.474595 0.010743709 -0.0021825326 -0.0095343201 0.043947981 -12.474595 0 1218500 -12.474595 -12.474595 0.0053367734 0.0053971779 0.010644498 -3.1355985e-05 -12.474595 0 1218600 -12.474595 -12.474595 -0.01680177 -0.019061276 -0.0054370899 -0.025906943 -12.474595 0 1218683 -12.474595 -12.474595 -7.2316197e-05 -0.00014806412 -0.0001000834 3.1198928e-05 -12.474595 0 Loop time of 2.04421 on 1 procs for 885 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 = -12.4738644943 -12.4745953258 -12.4745953258 Force two-norm initial, final = 0.11159 6.79069e-07 Force max component initial, final = 0.109472 4.85681e-07 Final line search alpha, max atom move = 1 4.85681e-07 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9285 | 1.9285 | 1.9285 | 0.0 | 94.34 Neigh | 0.018737 | 0.018737 | 0.018737 | 0.0 | 0.92 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 1.14 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.07254 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1218683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218683 -12.481735 -12.481735 -10.997314 1.6177421 -1.3257966 -33.283887 -12.481735 0 1218700 -12.482412 -12.482412 -2.3735646 -2.0819211 -1.8462993 -3.1924735 -12.482412 0 1218800 -12.482521 -12.482521 0.39323652 0.41144096 0.94477298 -0.17650436 -12.482521 0 1218900 -12.482527 -12.482527 -0.024750708 -0.094765783 -0.25670248 0.27721614 -12.482527 0 1219000 -12.48253 -12.48253 0.02492314 0.49038284 -0.056928118 -0.3586853 -12.48253 0 1219100 -12.482534 -12.482534 -0.0082220653 -0.0075704535 0.00077380259 -0.017869545 -12.482534 0 1219200 -12.482534 -12.482534 -0.0019990278 -0.0056947394 0.013256327 -0.013558671 -12.482534 0 1219300 -12.482534 -12.482534 0.00096144167 0.00050575179 0.0023996094 -2.1036206e-05 -12.482534 0 1219389 -12.482534 -12.482534 -1.4508436e-06 -8.6147394e-07 -1.2866639e-06 -2.204393e-06 -12.482534 0 Loop time of 1.66549 on 1 procs for 706 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4817345586 -12.4825341702 -12.4825341702 Force two-norm initial, final = 0.111615 1.79522e-07 Force max component initial, final = 0.109186 4.54602e-08 Final line search alpha, max atom move = 0.5 2.27301e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.571 | 1.571 | 1.571 | 0.0 | 94.33 Neigh | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.09 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 1.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.05691 | | | 3.42 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219389 -12.489809 -12.489809 -11.359007 0.85825349 -1.2130446 -33.722231 -12.489809 0 1219400 -12.490443 -12.490443 -1.6814955 -4.1857656 -4.3150601 3.4563393 -12.490443 0 1219500 -12.490587 -12.490587 -0.461582 -0.60446048 0.28564797 -1.0659335 -12.490587 0 1219600 -12.490594 -12.490594 0.12441027 -0.041346951 0.3354237 0.07915406 -12.490594 0 1219700 -12.490597 -12.490597 -0.066340513 -0.3174751 0.14272147 -0.024267909 -12.490597 0 1219800 -12.490597 -12.490597 -0.0036581521 0.0064915442 -0.028304593 0.010838593 -12.490597 0 1219900 -12.490597 -12.490597 -0.0021792991 -0.008946743 -0.00096242939 0.003371275 -12.490597 0 1220000 -12.490597 -12.490597 -0.00056646327 -0.00094911876 0.0010330226 -0.0017832937 -12.490597 0 1220100 -12.490597 -12.490597 1.8653536e-07 7.2377657e-06 -8.3527237e-06 1.6745641e-06 -12.490597 0 Loop time of 1.71988 on 1 procs for 711 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4898092445 -12.490597215 -12.490597215 Force two-norm initial, final = 0.112882 1.16028e-07 Force max component initial, final = 0.110568 2.73755e-08 Final line search alpha, max atom move = 0.5 1.36878e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6028 | 1.6028 | 1.6028 | 0.0 | 93.19 Neigh | 0.02312 | 0.02312 | 0.02312 | 0.0 | 1.34 Comm | 0.01937 | 0.01937 | 0.01937 | 0.0 | 1.13 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.04 Other | | 0.07373 | | | 4.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1220100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220100 -12.497314 -12.497314 -10.654251 -1.0750254 -0.60295631 -30.284773 -12.497314 0 1220200 -12.497948 -12.497948 0.80643737 0.72252789 0.56425294 1.1325313 -12.497948 0 1220300 -12.49795 -12.49795 0.00071754077 0.061941524 -0.037781276 -0.022007626 -12.49795 0 1220400 -12.497951 -12.497951 0.05053381 0.10118861 0.044759531 0.005653286 -12.497951 0 1220500 -12.497951 -12.497951 0.030657646 0.0052002626 0.011567658 0.075205018 -12.497951 0 1220600 -12.497951 -12.497951 0.0079774922 0.0076627461 0.0088399403 0.0074297902 -12.497951 0 1220700 -12.497951 -12.497951 8.0119584e-05 0.00018764726 0.00018318226 -0.00013047076 -12.497951 0 1220787 -12.497951 -12.497951 1.0770678e-05 -0.00011793317 5.116171e-06 0.00014512903 -12.497951 0 Loop time of 1.65093 on 1 procs for 687 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 = -12.4973136736 -12.4979506802 -12.4979506802 Force two-norm initial, final = 0.101363 6.14761e-07 Force max component initial, final = 0.0992506 4.75654e-07 Final line search alpha, max atom move = 1 4.75654e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 91.64 Neigh | 0.032506 | 0.032506 | 0.032506 | 0.0 | 1.97 Comm | 0.052899 | 0.052899 | 0.052899 | 0.0 | 3.20 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.05181 | | | 3.14 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1220787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220787 -12.503071 -12.503071 -7.7907571 -1.4248125 0.45064138 -22.3981 -12.503071 0 1220800 -12.503349 -12.503349 0.5011404 0.40888299 0.56933753 0.52520069 -12.503349 0 1220900 -12.503409 -12.503409 -0.71733043 -1.0291278 -0.49943886 -0.62342462 -12.503409 0 1221000 -12.503414 -12.503414 0.25916388 0.29284018 0.37048075 0.11417072 -12.503414 0 1221100 -12.503415 -12.503415 0.032514983 -0.18792912 0.12547695 0.15999712 -12.503415 0 1221200 -12.503415 -12.503415 0.00017841602 0.011590665 -0.0084952024 -0.0025602149 -12.503415 0 1221300 -12.503415 -12.503415 -0.00021393947 0.00056157593 0.0002855842 -0.0014889785 -12.503415 0 1221400 -12.503415 -12.503415 3.7969532e-06 -0.0004873108 0.0005608132 -6.211154e-05 -12.503415 0 1221406 -12.503415 -12.503415 -0.00035626874 -0.00017312147 -0.00056084086 -0.0003348439 -12.503415 0 Loop time of 1.21012 on 1 procs for 619 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 = -12.5030710256 -12.5034154998 -12.5034154998 Force two-norm initial, final = 0.0750726 2.21493e-06 Force max component initial, final = 0.0733731 1.8367e-06 Final line search alpha, max atom move = 1 1.8367e-06 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 94.41 Neigh | 0.0073245 | 0.0073245 | 0.0073245 | 0.0 | 0.61 Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 1.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.04512 | | | 3.73 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1221406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221406 -12.505878 -12.505878 -3.4007137 -1.8167676 1.9094282 -10.294802 -12.505878 0 1221500 -12.505949 -12.505949 -0.011631347 -0.043028471 0.021291757 -0.013157326 -12.505949 0 1221600 -12.505949 -12.505949 -0.0036688466 -0.0027003317 -0.0030641516 -0.0052420564 -12.505949 0 1221700 -12.505949 -12.505949 -0.00041779147 -0.00013216228 -0.00031286246 -0.00080834969 -12.505949 0 1221800 -12.505949 -12.505949 0.0002530982 0.00027672431 5.5437369e-05 0.00042713293 -12.505949 0 1221900 -12.505949 -12.505949 0.00036846887 -5.3557518e-05 0.00075055728 0.00040840686 -12.505949 0 1222000 -12.505949 -12.505949 4.2616357e-05 1.0840259e-05 6.4248352e-05 5.2760461e-05 -12.505949 0 1222100 -12.505949 -12.505949 1.2542503e-06 2.6390493e-06 -4.2296494e-07 1.5466666e-06 -12.505949 0 1222200 -12.505949 -12.505949 -5.1378186e-07 -4.5965471e-07 -3.4913998e-07 -7.3255089e-07 -12.505949 0 1222267 -12.505949 -12.505949 -3.1635548e-08 -4.345903e-08 -3.3814309e-08 -1.7633306e-08 -12.505949 0 Loop time of 1.69861 on 1 procs for 861 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 = -12.5058780255 -12.5059485858 -12.5059485858 Force two-norm initial, final = 0.0354986 2.05531e-10 Force max component initial, final = 0.0337145 1.42307e-10 Final line search alpha, max atom move = 1 1.42307e-10 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 93.89 Neigh | 0.0035043 | 0.0035043 | 0.0035043 | 0.0 | 0.21 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 1.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.07955 | | | 4.68 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1222267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222267 -12.505141 -12.505141 1.1828185 -3.6189915 3.2727429 3.8947041 -12.505141 0 1222300 -12.505152 -12.505152 0.067719371 -0.022621415 0.5294294 -0.30364987 -12.505152 0 1222400 -12.505152 -12.505152 0.0030772815 -0.0003414542 0.0046226673 0.0049506313 -12.505152 0 1222500 -12.505152 -12.505152 -3.7195307e-05 -0.00039012554 0.00029994153 -2.140191e-05 -12.505152 0 1222533 -12.505152 -12.505152 -4.3513329e-05 -0.00012716328 6.2022778e-05 -6.5399488e-05 -12.505152 0 Loop time of 0.585661 on 1 procs for 266 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 = -12.505141344 -12.5051522343 -12.5051522343 Force two-norm initial, final = 0.0206184 5.83941e-07 Force max component initial, final = 0.0127532 4.16456e-07 Final line search alpha, max atom move = 1 4.16456e-07 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54312 | 0.54312 | 0.54312 | 0.0 | 92.74 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Comm | 0.0067599 | 0.0067599 | 0.0067599 | 0.0 | 1.15 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.05 Other | | 0.03471 | | | 5.93 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1222533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222533 -12.501305 -12.501305 5.4082603 -4.2924746 3.5742827 16.942973 -12.501305 0 1222600 -12.501477 -12.501477 -0.0042218125 -0.072883252 -0.0053604877 0.065578302 -12.501477 0 1222700 -12.501481 -12.501481 0.0087522247 0.0044515371 0.0049024156 0.016902722 -12.501481 0 1222800 -12.501481 -12.501481 -0.028115061 -0.017705754 -0.024413938 -0.04222549 -12.501481 0 1222900 -12.501481 -12.501481 -0.0011929742 -0.0074777675 0.0047654824 -0.00086663735 -12.501481 0 1223000 -12.501481 -12.501481 0.011586393 0.0051721708 0.01832749 0.011259518 -12.501481 0 1223100 -12.501481 -12.501481 0.0080603837 0.01441572 0.0017835764 0.0079818552 -12.501481 0 1223200 -12.501481 -12.501481 -0.0035625519 -0.0053599162 -0.0042701578 -0.0010575818 -12.501481 0 1223300 -12.501481 -12.501481 -0.018019181 -0.030433072 -0.029515883 0.005891412 -12.501481 0 1223400 -12.501481 -12.501481 -0.0030221222 -0.0017160662 -0.0018690368 -0.0054812636 -12.501481 0 1223500 -12.501481 -12.501481 9.7503047e-05 0.00034659575 0.00038989947 -0.00044398607 -12.501481 0 1223590 -12.501481 -12.501481 -1.3334026e-07 7.2920749e-06 -7.1794163e-06 -5.126794e-07 -12.501481 0 Loop time of 2.02735 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5013045579 -12.501481111 -12.501481111 Force two-norm initial, final = 0.059559 8.6751e-08 Force max component initial, final = 0.0554821 2.38873e-08 Final line search alpha, max atom move = 0.5 1.19436e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 94.58 Neigh | 0.0045788 | 0.0045788 | 0.0045788 | 0.0 | 0.23 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 1.21 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.07951 | | | 3.92 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1223590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223590 -12.49558 -12.49558 8.5453349 -4.5837492 4.1757459 26.044008 -12.49558 0 1223600 -12.495865 -12.495865 -6.9383957 -4.119741 -18.215997 1.5205513 -12.495865 0 1223700 -12.495975 -12.495975 0.31498263 0.3581602 0.18047316 0.40631451 -12.495975 0 1223800 -12.495975 -12.495975 -0.071056904 -0.094851724 -0.076268811 -0.042050177 -12.495975 0 1223900 -12.495975 -12.495975 0.11025118 0.10297069 0.19936039 0.028422471 -12.495975 0 1224000 -12.495976 -12.495976 -0.058080118 -0.032466407 -0.076161753 -0.065612193 -12.495976 0 1224100 -12.495976 -12.495976 0.022096722 0.025301703 0.022312267 0.018676195 -12.495976 0 1224200 -12.495976 -12.495976 -0.00038260747 -0.00039416192 -0.00026674541 -0.00048691507 -12.495976 0 1224296 -12.495976 -12.495976 -2.4148129e-10 -1.2108669e-08 -6.439335e-08 7.5777575e-08 -12.495976 0 Loop time of 1.33627 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4955797243 -12.4959756034 -12.4959756034 Force two-norm initial, final = 0.0894543 1.25936e-08 Force max component initial, final = 0.0853012 3.23819e-09 Final line search alpha, max atom move = 0.5 1.61909e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2577 | 1.2577 | 1.2577 | 0.0 | 94.12 Neigh | 0.0093527 | 0.0093527 | 0.0093527 | 0.0 | 0.70 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 1.25 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.05172 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1224296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224296 -12.489208 -12.489208 10.645347 -3.6970194 5.090489 30.542571 -12.489208 0 1224300 -12.489273 -12.489273 -13.777998 -23.159675 -24.766219 6.5918995 -12.489273 0 1224400 -12.489729 -12.489729 0.16225293 0.2490995 -0.0020891181 0.23974842 -12.489729 0 1224500 -12.489731 -12.489731 0.05946914 -0.45522054 0.043578074 0.59004988 -12.489731 0 1224600 -12.489733 -12.489733 0.0052688138 -0.047517438 -0.070224224 0.1335481 -12.489733 0 1224700 -12.489734 -12.489734 0.029846653 0.13310179 -0.12575025 0.082188417 -12.489734 0 1224800 -12.489735 -12.489735 0.031033315 -0.019694785 0.073776092 0.039018639 -12.489735 0 1224900 -12.489735 -12.489735 0.020013609 0.032770878 0.013325324 0.013944625 -12.489735 0 1225000 -12.489735 -12.489735 -0.025704472 0.056399687 -0.15486718 0.021354074 -12.489735 0 1225100 -12.489735 -12.489735 -0.001684484 -0.0054901954 0.010681727 -0.010244983 -12.489735 0 1225200 -12.489735 -12.489735 -0.0042357744 -0.0018859901 -0.010195248 -0.00062608554 -12.489735 0 1225300 -12.489735 -12.489735 0.0016708202 0.0013147496 0.0013350059 0.0023627051 -12.489735 0 1225400 -12.489735 -12.489735 1.2001858e-05 1.8757535e-05 3.1372622e-05 -1.4124583e-05 -12.489735 0 1225500 -12.489735 -12.489735 3.013967e-06 -2.7903715e-06 1.5688628e-05 -3.8563558e-06 -12.489735 0 1225517 -12.489735 -12.489735 7.3863662e-07 1.0764785e-06 7.4353226e-07 3.9589908e-07 -12.489735 0 Loop time of 2.50809 on 1 procs for 1221 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 = -12.4892080678 -12.4897347446 -12.4897347446 Force two-norm initial, final = 0.104214 5.11896e-09 Force max component initial, final = 0.100064 3.52852e-09 Final line search alpha, max atom move = 1 3.52852e-09 Iterations, force evaluations = 1221 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.374 | 2.374 | 2.374 | 0.0 | 94.65 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 0.49 Comm | 0.029096 | 0.029096 | 0.029096 | 0.0 | 1.16 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.05 Other | | 0.09132 | | | 3.64 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1225517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225517 -12.483016 -12.483016 10.339941 -4.3191491 4.692767 30.646206 -12.483016 0 1225600 -12.483535 -12.483535 -0.1926298 -0.15785914 0.056299413 -0.47632967 -12.483535 0 1225700 -12.483537 -12.483537 0.002411223 -0.0029145706 0.0041619612 0.0059862784 -12.483537 0 1225800 -12.483537 -12.483537 -0.0010526941 -0.028602379 0.014324039 0.011120258 -12.483537 0 1225900 -12.483537 -12.483537 0.0038026207 0.0040175932 -0.0018946855 0.0092849545 -12.483537 0 1226000 -12.483537 -12.483537 0.00084889368 0.0021572177 0.00051557118 -0.00012610781 -12.483537 0 1226100 -12.483537 -12.483537 -0.0010037506 0.00069604812 -0.0015004 -0.0022068999 -12.483537 0 1226200 -12.483537 -12.483537 -0.0010979295 -0.0014626679 -0.0026051633 0.00077404282 -12.483537 0 1226258 -12.483537 -12.483537 5.7061424e-06 8.0323814e-05 6.4042286e-05 -0.00012724767 -12.483537 0 Loop time of 1.53434 on 1 procs for 741 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4830158343 -12.4835370716 -12.4835370716 Force two-norm initial, final = 0.104603 7.32255e-07 Force max component initial, final = 0.10044 4.17023e-07 Final line search alpha, max atom move = 0.5 2.08512e-07 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4514 | 1.4514 | 1.4514 | 0.0 | 94.59 Neigh | 0.0103 | 0.0103 | 0.0103 | 0.0 | 0.67 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 1.14 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.05425 | | | 3.54 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1226258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226258 -12.477427 -12.477427 9.4871423 -3.84914 4.0800624 28.230504 -12.477427 0 1226300 -12.477839 -12.477839 -0.40771359 -0.92214595 -1.1788343 0.87783946 -12.477839 0 1226400 -12.477866 -12.477866 0.085764151 0.031093402 0.32584496 -0.099645907 -12.477866 0 1226500 -12.477866 -12.477866 -0.02112216 -0.026806876 -0.081131504 0.044571901 -12.477866 0 1226600 -12.477866 -12.477866 0.00020645366 0.00023386345 0.00031571584 6.9781676e-05 -12.477866 0 1226700 -12.477866 -12.477866 -2.4310679e-05 -0.00020075975 -5.4417388e-05 0.0001822451 -12.477866 0 1226800 -12.477866 -12.477866 4.3622979e-07 3.081384e-06 -9.7717702e-07 -7.9551762e-07 -12.477866 0 1226900 -12.477866 -12.477866 -2.669752e-08 -1.3783422e-08 -4.7391322e-08 -1.8917815e-08 -12.477866 0 1226963 -12.477866 -12.477866 -9.562622e-11 6.1007006e-10 -1.8981773e-10 -7.0713099e-10 -12.477866 0 Loop time of 1.44179 on 1 procs for 705 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4774272511 -12.4778663807 -12.4778663807 Force two-norm initial, final = 0.0961828 4.22152e-12 Force max component initial, final = 0.0925568 2.31833e-12 Final line search alpha, max atom move = 0.5 1.15916e-12 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 94.35 Neigh | 0.010233 | 0.010233 | 0.010233 | 0.0 | 0.71 Comm | 0.017078 | 0.017078 | 0.017078 | 0.0 | 1.18 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.05338 | | | 3.70 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1226963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226963 -12.472703 -12.472703 8.1084037 -3.4772444 3.5439729 24.258483 -12.472703 0 1227000 -12.473003 -12.473003 -2.2005098 -2.475342 -3.0034445 -1.1227429 -12.473003 0 1227100 -12.473027 -12.473027 0.054866842 0.43020706 0.32029083 -0.58589737 -12.473027 0 1227200 -12.473027 -12.473027 -0.0055547214 -0.0075862563 0.091786725 -0.10086463 -12.473027 0 1227300 -12.473027 -12.473027 -0.012912638 -0.020592814 -0.011130023 -0.0070150763 -12.473027 0 1227400 -12.473027 -12.473027 -0.00094483458 -0.0018243098 -0.00023976112 -0.00077043285 -12.473027 0 1227427 -12.473027 -12.473027 5.4198332e-05 0.00015197568 -0.00019719574 0.00020781505 -12.473027 0 Loop time of 0.978595 on 1 procs for 464 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 = -12.4727027471 -12.4730272595 -12.4730272595 Force two-norm initial, final = 0.0827393 1.486e-06 Force max component initial, final = 0.0795615 6.81564e-07 Final line search alpha, max atom move = 1 6.81564e-07 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91642 | 0.91642 | 0.91642 | 0.0 | 93.65 Neigh | 0.013212 | 0.013212 | 0.013212 | 0.0 | 1.35 Comm | 0.012058 | 0.012058 | 0.012058 | 0.0 | 1.23 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.05 Other | | 0.03635 | | | 3.71 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227427 -12.46895 -12.46895 6.8162558 -2.5462129 3.373162 19.621818 -12.46895 0 1227500 -12.46916 -12.46916 0.10177314 0.003647083 0.025795965 0.27587637 -12.46916 0 1227600 -12.469163 -12.469163 0.1236744 0.06921063 0.10294017 0.19887241 -12.469163 0 1227700 -12.469164 -12.469164 0.0039138397 0.0013758807 0.050149714 -0.039784076 -12.469164 0 1227800 -12.469164 -12.469164 0.0065369709 0.0042151167 0.0054016513 0.0099941448 -12.469164 0 1227900 -12.469164 -12.469164 0.0016230276 0.0022302615 0.0018883525 0.00075046892 -12.469164 0 1228000 -12.469164 -12.469164 0.00047370188 0.00010763758 0.00020431416 0.0011091539 -12.469164 0 1228100 -12.469164 -12.469164 -0.00012235619 -0.0003503167 -0.00039513712 0.00037838524 -12.469164 0 1228200 -12.469164 -12.469164 -0.00045862862 -6.9190243e-05 -0.0006723304 -0.00063436521 -12.469164 0 1228300 -12.469164 -12.469164 -1.360664e-05 -2.2023769e-05 -6.4973123e-06 -1.2298837e-05 -12.469164 0 1228400 -12.469164 -12.469164 -6.639665e-09 -1.1370587e-08 -1.9097957e-08 1.054955e-08 -12.469164 0 1228429 -12.469164 -12.469164 -2.9408975e-10 -7.4249003e-09 2.7037938e-09 3.8388373e-09 -12.469164 0 Loop time of 2.18377 on 1 procs for 1002 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 = -12.4689500035 -12.4691636309 -12.4691636309 Force two-norm initial, final = 0.0670621 6.562e-11 Force max component initial, final = 0.064374 2.43665e-11 Final line search alpha, max atom move = 1 2.43665e-11 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0636 | 2.0636 | 2.0636 | 0.0 | 94.50 Neigh | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 0.34 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 1.11 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.05 Other | | 0.08738 | | | 4.00 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1228429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228429 -12.46622 -12.46622 5.4177978 -1.35183 2.3054044 15.299819 -12.46622 0 1228500 -12.466337 -12.466337 0.11530998 0.20115335 -0.034948956 0.17972554 -12.466337 0 1228600 -12.46634 -12.46634 0.21634085 0.34111854 0.045014689 0.26288933 -12.46634 0 1228700 -12.466342 -12.466342 0.064855582 0.18628095 0.1200946 -0.11180881 -12.466342 0 1228800 -12.466343 -12.466343 -0.073882968 -0.10791852 -0.017096186 -0.096634194 -12.466343 0 1228900 -12.466344 -12.466344 -0.0057581431 0.005561244 -0.00098471247 -0.021850961 -12.466344 0 1229000 -12.466344 -12.466344 -0.008398083 -0.0050743873 -0.010493427 -0.0096264349 -12.466344 0 1229100 -12.466344 -12.466344 -0.0014341373 -0.0031071167 -0.00099729688 -0.00019799825 -12.466344 0 1229200 -12.466344 -12.466344 -0.0053086956 -0.0057087635 -0.0051315215 -0.0050858018 -12.466344 0 1229300 -12.466344 -12.466344 -0.0015638882 -0.00051032612 -0.0026862297 -0.0014951087 -12.466344 0 1229396 -12.466344 -12.466344 -0.00074104849 -0.00065066942 -0.00068483493 -0.00088764114 -12.466344 0 Loop time of 2.1743 on 1 procs for 967 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 = -12.4662196868 -12.4663436065 -12.4663436065 Force two-norm initial, final = 0.0518242 4.27798e-06 Force max component initial, final = 0.0502078 2.91288e-06 Final line search alpha, max atom move = 1 2.91288e-06 Iterations, force evaluations = 967 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0399 | 2.0399 | 2.0399 | 0.0 | 93.82 Neigh | 0.0039952 | 0.0039952 | 0.0039952 | 0.0 | 0.18 Comm | 0.050405 | 0.050405 | 0.050405 | 0.0 | 2.32 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.07881 | | | 3.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1229396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229396 -12.464486 -12.464486 2.3257812 -1.7075869 0.58108224 8.1038484 -12.464486 0 1229400 -12.464492 -12.464492 -4.6870703 -7.5067356 -8.0953514 1.540876 -12.464492 0 1229500 -12.464526 -12.464526 -0.066167427 -0.48712336 -0.1619669 0.45058797 -12.464526 0 1229600 -12.464527 -12.464527 -0.067164625 -0.059035662 0.14975787 -0.29221608 -12.464527 0 1229700 -12.464528 -12.464528 -0.065388345 -0.11177959 -0.055354913 -0.029030532 -12.464528 0 1229800 -12.464528 -12.464528 -0.0096208848 -0.0094612129 -0.078548831 0.05914739 -12.464528 0 1229900 -12.464528 -12.464528 -0.0024214412 -0.0051238699 -3.959283e-05 -0.0021008609 -12.464528 0 1230000 -12.464528 -12.464528 0.0033491688 -0.0030202175 0.0090995704 0.0039681536 -12.464528 0 1230100 -12.464528 -12.464528 0.0085445655 0.012820621 0.015404629 -0.0025915539 -12.464528 0 1230183 -12.464528 -12.464528 -0.00052837715 -3.6661776e-05 0.00039804968 -0.0019465194 -12.464528 0 Loop time of 1.60676 on 1 procs for 787 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 = -12.4644857921 -12.4645277093 -12.4645277093 Force two-norm initial, final = 0.0278304 6.72375e-06 Force max component initial, final = 0.0265991 6.38893e-06 Final line search alpha, max atom move = 1 6.38893e-06 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 94.52 Neigh | 0.0053356 | 0.0053356 | 0.0053356 | 0.0 | 0.33 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 1.19 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.0625 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1230183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230183 -12.463744 -12.463744 1.9668787 -0.41240848 1.4210464 4.891998 -12.463744 0 1230200 -12.463754 -12.463754 0.0046105704 -0.095051608 -0.042378927 0.15126225 -12.463754 0 1230300 -12.463755 -12.463755 -0.27769664 -0.12177957 -0.24576261 -0.46554775 -12.463755 0 1230400 -12.463755 -12.463755 -0.059119263 -0.050713137 -0.061576315 -0.065068338 -12.463755 0 1230500 -12.463755 -12.463755 0.00075815764 -0.0078733208 0.026262422 -0.016114629 -12.463755 0 1230600 -12.463755 -12.463755 -0.004630288 0.00018104139 -0.0063748386 -0.0076970669 -12.463755 0 1230699 -12.463755 -12.463755 5.0829048e-07 -5.0238809e-06 9.3054128e-06 -2.7566604e-06 -12.463755 0 Loop time of 1.06463 on 1 procs for 516 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 = -12.4637438222 -12.4637553606 -12.4637553606 Force two-norm initial, final = 0.0169892 5.93164e-08 Force max component initial, final = 0.0160585 3.05478e-08 Final line search alpha, max atom move = 1 3.05478e-08 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 94.66 Neigh | 0.0020108 | 0.0020108 | 0.0020108 | 0.0 | 0.19 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 1.19 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.04159 | | | 3.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1230699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230699 -12.463981 -12.463981 -0.033886443 0.18479938 0.72610509 -1.0125638 -12.463981 0 1230700 -12.463981 -12.463981 0.028988526 -0.049985089 0.061468116 0.07548255 -12.463981 0 1230800 -12.463981 -12.463981 -0.047372797 -0.057405442 -0.031675629 -0.053037319 -12.463981 0 1230900 -12.463981 -12.463981 0.0029139812 -0.0044304171 0.0057229599 0.0074494008 -12.463981 0 1231000 -12.463981 -12.463981 -0.0010395747 -0.0028123116 -0.0021160778 0.0018096653 -12.463981 0 1231100 -12.463981 -12.463981 7.4023932e-07 -6.4852608e-05 -0.00017761288 0.00024468621 -12.463981 0 1231200 -12.463981 -12.463981 -3.3715411e-05 -5.0744037e-05 -0.00012339972 7.299752e-05 -12.463981 0 1231300 -12.463981 -12.463981 -1.3048337e-06 -1.1078625e-05 -2.5439288e-06 9.7080525e-06 -12.463981 0 1231400 -12.463981 -12.463981 2.5721583e-09 -2.5019746e-08 -4.4627358e-08 7.7363578e-08 -12.463981 0 1231500 -12.463981 -12.463981 1.4520043e-08 -9.2978042e-08 -6.2313121e-08 1.9885129e-07 -12.463981 0 1231600 -12.463981 -12.463981 3.6000977e-09 3.9784951e-09 9.9736725e-09 -3.1518746e-09 -12.463981 0 1231700 -12.463981 -12.463981 -1.9430443e-09 -1.110674e-09 -1.0377983e-09 -3.6806608e-09 -12.463981 0 1231743 -12.463981 -12.463981 7.5767613e-11 1.9875696e-10 1.5401286e-10 -1.2546698e-10 -12.463981 0 Loop time of 2.14554 on 1 procs for 1044 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 = -12.4639805057 -12.4639812292 -12.4639812292 Force two-norm initial, final = 0.00418473 1.10309e-12 Force max component initial, final = 0.0033241 6.52479e-13 Final line search alpha, max atom move = 1 6.52479e-13 Iterations, force evaluations = 1044 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0395 | 2.0395 | 2.0395 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 1.14 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.05 Other | | 0.08031 | | | 3.74 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231743 -12.465179 -12.465179 -1.6446227 0.85089441 0.12589558 -5.910658 -12.465179 0 1231800 -12.465199 -12.465199 -0.05438351 -0.0077049644 -0.010948403 -0.14449716 -12.465199 0 1231900 -12.4652 -12.4652 -0.0086823544 -0.0054995803 -0.015583219 -0.0049642638 -12.4652 0 1232000 -12.4652 -12.4652 0.00087487652 -0.0015564396 0.0014010307 0.0027800385 -12.4652 0 1232100 -12.4652 -12.4652 0.0010331345 0.0003859709 0.0012572624 0.0014561702 -12.4652 0 1232200 -12.4652 -12.4652 8.7883046e-06 1.3815366e-05 2.254127e-05 -9.9917222e-06 -12.4652 0 1232300 -12.4652 -12.4652 -6.6704504e-08 -7.9997671e-08 -3.8076466e-08 -8.2039374e-08 -12.4652 0 1232381 -12.4652 -12.4652 -5.1204477e-08 -4.3209184e-08 -6.3413571e-08 -4.6990677e-08 -12.4652 0 Loop time of 1.31109 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 = -12.4651786334 -12.4651999656 -12.4651999656 Force two-norm initial, final = 0.0199685 2.95576e-10 Force max component initial, final = 0.0194035 2.08158e-10 Final line search alpha, max atom move = 1 2.08158e-10 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 94.61 Neigh | 0.0028682 | 0.0028682 | 0.0028682 | 0.0 | 0.22 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 1.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.05164 | | | 3.94 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1232381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232381 -12.467342 -12.467342 -3.2016256 1.4861002 -0.46349175 -10.627485 -12.467342 0 1232400 -12.467403 -12.467403 -0.15230514 -0.62220546 0.27464164 -0.10935159 -12.467403 0 1232500 -12.467407 -12.467407 -0.24205103 -0.42915802 -0.18158794 -0.11540712 -12.467407 0 1232600 -12.46741 -12.46741 -0.26781943 -0.36246759 -0.41998378 -0.021006937 -12.46741 0 1232700 -12.467411 -12.467411 0.17281226 0.18793533 0.2645289 0.065972539 -12.467411 0 1232800 -12.467412 -12.467412 0.028291404 -0.0077004719 0.034352617 0.058222068 -12.467412 0 1232900 -12.467412 -12.467412 -0.01377844 -0.017861636 -0.0085906686 -0.014883016 -12.467412 0 1232963 -12.467412 -12.467412 4.5940057e-05 3.4298142e-05 -2.2881682e-05 0.00012640371 -12.467412 0 Loop time of 1.16637 on 1 procs for 582 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 = -12.4673421216 -12.4674121456 -12.4674121456 Force two-norm initial, final = 0.0359092 5.1984e-07 Force max component initial, final = 0.034885 4.14927e-07 Final line search alpha, max atom move = 1 4.14927e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 94.69 Neigh | 0.0023799 | 0.0023799 | 0.0023799 | 0.0 | 0.20 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 1.23 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.04451 | | | 3.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1232963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232963 -12.470467 -12.470467 -4.6868628 2.0832603 -1.0465619 -15.097287 -12.470467 0 1233000 -12.470604 -12.470604 2.9320103 1.8020486 4.6711257 2.3228566 -12.470604 0 1233100 -12.47061 -12.47061 0.070391817 0.22464856 -0.17201881 0.15854571 -12.47061 0 1233200 -12.470611 -12.470611 -0.0038377764 -0.010752815 0.0074682527 -0.0082287674 -12.470611 0 1233300 -12.470611 -12.470611 -0.0064044695 -0.011517222 -0.0021208841 -0.0055753027 -12.470611 0 1233382 -12.470611 -12.470611 3.6011864e-05 -0.00017119306 0.0003829345 -0.00010370585 -12.470611 0 Loop time of 0.887348 on 1 procs for 419 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4704669629 -12.4706110559 -12.4706110559 Force two-norm initial, final = 0.0510702 3.03362e-06 Force max component initial, final = 0.0495498 1.25656e-06 Final line search alpha, max atom move = 1 1.25656e-06 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83589 | 0.83589 | 0.83589 | 0.0 | 94.20 Neigh | 0.0054352 | 0.0054352 | 0.0054352 | 0.0 | 0.61 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 1.30 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.05 Other | | 0.03398 | | | 3.83 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 13 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 : 1233382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233382 -12.474567 -12.474567 -6.0865164 2.974751 -2.7110798 -18.52322 -12.474567 0 1233400 -12.474772 -12.474772 5.5748859 5.5335565 6.6670698 4.5240315 -12.474772 0 1233500 -12.474797 -12.474797 -0.11542252 -0.50729896 0.21428156 -0.053250171 -12.474797 0 1233600 -12.474798 -12.474798 0.16072127 0.26627075 0.0031145009 0.21277857 -12.474798 0 1233700 -12.474799 -12.474799 -0.091962435 0.021857545 -0.21304725 -0.0846976 -12.474799 0 1233800 -12.4748 -12.4748 0.00093242744 0.018662172 -0.012712459 -0.0031524304 -12.4748 0 1233900 -12.4748 -12.4748 -0.017546017 -0.031609227 0.00063517335 -0.021663997 -12.4748 0 1234000 -12.4748 -12.4748 0.0047362754 0.0072755603 0.0049984957 0.0019347702 -12.4748 0 1234100 -12.4748 -12.4748 -0.00054026171 0.001038402 -0.00010469531 -0.0025544918 -12.4748 0 1234200 -12.4748 -12.4748 -0.00013515345 -0.00016493777 -0.00027231576 3.1793197e-05 -12.4748 0 1234300 -12.4748 -12.4748 6.8479365e-05 4.4693179e-05 4.8042828e-05 0.00011270209 -12.4748 0 1234400 -12.4748 -12.4748 -1.1160985e-05 -7.6020176e-06 5.8459142e-05 -8.4340081e-05 -12.4748 0 1234439 -12.4748 -12.4748 1.1837564e-08 -1.1676484e-07 8.8762457e-08 6.3515072e-08 -12.4748 0 Loop time of 2.3651 on 1 procs for 1057 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4745674228 -12.4748000222 -12.4748000222 Force two-norm initial, final = 0.0634322 3.03266e-08 Force max component initial, final = 0.0607808 5.9741e-09 Final line search alpha, max atom move = 0.5 2.98705e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2151 | 2.2151 | 2.2151 | 0.0 | 93.66 Neigh | 0.011661 | 0.011661 | 0.011661 | 0.0 | 0.49 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 1.17 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.05 Other | | 0.1093 | | | 4.62 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1234439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234439 -12.479611 -12.479611 -6.9880624 3.6749032 -1.9897021 -22.649388 -12.479611 0 1234500 -12.479939 -12.479939 -0.11589657 -0.09624401 -0.13685697 -0.11458872 -12.479939 0 1234600 -12.479949 -12.479949 -0.0096702791 0.078328078 -0.14960533 0.04226641 -12.479949 0 1234700 -12.479949 -12.479949 0.021500762 0.12174111 -0.035991291 -0.021247532 -12.479949 0 1234800 -12.479949 -12.479949 0.00013122232 -0.0015344541 -0.0037981203 0.0057262414 -12.479949 0 1234900 -12.479949 -12.479949 0.00026208139 0.00053406526 0.00055564409 -0.00030346517 -12.479949 0 1235000 -12.479949 -12.479949 -2.1704054e-06 -3.8401826e-06 -3.0163544e-06 3.453207e-07 -12.479949 0 1235100 -12.479949 -12.479949 1.9122731e-09 5.9366002e-09 5.6051799e-09 -5.8049607e-09 -12.479949 0 1235150 -12.479949 -12.479949 -9.8456788e-09 -1.3363279e-08 -1.0484322e-08 -5.6894349e-09 -12.479949 0 Loop time of 1.74941 on 1 procs for 711 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4796112821 -12.4799490649 -12.4799490649 Force two-norm initial, final = 0.0769784 6.02282e-11 Force max component initial, final = 0.0742999 4.38202e-11 Final line search alpha, max atom move = 1 4.38202e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6554 | 1.6554 | 1.6554 | 0.0 | 94.63 Neigh | 0.013893 | 0.013893 | 0.013893 | 0.0 | 0.79 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 1.09 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.0602 | | | 3.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1235150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235150 -12.485381 -12.485381 -8.9031122 2.4053695 -2.8065277 -26.308178 -12.485381 0 1235200 -12.485824 -12.485824 -0.82934278 -1.7727178 -0.5065389 -0.20877164 -12.485824 0 1235300 -12.485839 -12.485839 -0.020897089 -0.097511526 0.00069592099 0.034124338 -12.485839 0 1235400 -12.485839 -12.485839 -0.15861408 -0.28387383 -0.1411038 -0.050864613 -12.485839 0 1235500 -12.485839 -12.485839 -0.063499694 -0.056040387 -0.069088555 -0.065370139 -12.485839 0 1235600 -12.485839 -12.485839 -0.0017589554 -0.0055564857 0.0049134705 -0.0046338509 -12.485839 0 1235700 -12.485839 -12.485839 0.00098838015 -0.0013084911 0.0034515995 0.00082203204 -12.485839 0 1235800 -12.485839 -12.485839 -0.0011331859 -0.0026851038 -0.00030893229 -0.00040552163 -12.485839 0 1235900 -12.485839 -12.485839 -6.0602959e-05 0.00010228357 1.1711579e-05 -0.00029580403 -12.485839 0 1236000 -12.485839 -12.485839 -5.1684508e-06 -4.6037102e-06 1.58192e-05 -2.6720842e-05 -12.485839 0 1236100 -12.485839 -12.485839 -3.2464472e-08 -3.3877892e-08 -2.3730548e-08 -3.9784974e-08 -12.485839 0 1236200 -12.485839 -12.485839 -5.1283878e-09 -3.4836846e-09 -6.9982772e-09 -4.9032018e-09 -12.485839 0 1236222 -12.485839 -12.485839 5.192973e-10 6.3959074e-10 4.7356955e-10 4.447316e-10 -12.485839 0 Loop time of 2.58343 on 1 procs for 1072 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4853814912 -12.4858392963 -12.4858392963 Force two-norm initial, final = 0.0887286 5.43633e-12 Force max component initial, final = 0.0862754 2.09646e-12 Final line search alpha, max atom move = 0.5 1.04823e-12 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4445 | 2.4445 | 2.4445 | 0.0 | 94.62 Neigh | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.43 Comm | 0.038083 | 0.038083 | 0.038083 | 0.0 | 1.47 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.04 Other | | 0.0885 | | | 3.43 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1236222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236222 -12.49164 -12.49164 -8.6684371 3.7855629 -3.2411466 -26.549728 -12.49164 0 1236300 -12.492114 -12.492114 0.088589336 0.20931874 0.025303301 0.031145968 -12.492114 0 1236400 -12.492116 -12.492116 0.068048411 -0.040581756 0.10204058 0.14268641 -12.492116 0 1236500 -12.492117 -12.492117 0.078916165 0.047004792 0.14246271 0.047280996 -12.492117 0 1236600 -12.492119 -12.492119 -0.0017449841 0.027805185 -0.12368825 0.090648114 -12.492119 0 1236700 -12.492119 -12.492119 0.0014443241 0.0033473853 -0.0067312538 0.0077168408 -12.492119 0 1236800 -12.492119 -12.492119 -0.0056912061 -0.011557357 -0.0087831179 0.003266857 -12.492119 0 1236900 -12.492119 -12.492119 -0.0025515265 -0.0020276778 -0.0016652002 -0.0039617014 -12.492119 0 1237000 -12.492119 -12.492119 0.00030507911 0.00013293355 0.00026024086 0.00052206293 -12.492119 0 1237100 -12.492119 -12.492119 -4.5703154e-05 -0.00011753575 -3.0765167e-05 1.1191457e-05 -12.492119 0 1237200 -12.492119 -12.492119 -2.7933542e-05 -4.0950489e-05 4.5798794e-05 -8.864893e-05 -12.492119 0 1237300 -12.492119 -12.492119 9.219571e-07 1.1036355e-06 1.0481066e-06 6.1412922e-07 -12.492119 0 1237305 -12.492119 -12.492119 -3.9536538e-07 2.32636e-06 -3.9892094e-06 4.7675326e-07 -12.492119 0 Loop time of 2.50202 on 1 procs for 1083 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4916402296 -12.4921193577 -12.4921193577 Force two-norm initial, final = 0.0902823 2.04866e-08 Force max component initial, final = 0.0870326 1.30732e-08 Final line search alpha, max atom move = 0.5 6.53661e-09 Iterations, force evaluations = 1083 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3605 | 2.3605 | 2.3605 | 0.0 | 94.34 Neigh | 0.011097 | 0.011097 | 0.011097 | 0.0 | 0.44 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 1.09 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.04 Other | | 0.1019 | | | 4.07 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237305 -12.4977 -12.4977 -8.5523585 3.0507049 -3.4790998 -25.228681 -12.4977 0 1237400 -12.498135 -12.498135 0.021222094 0.3974672 -0.075741424 -0.25805949 -12.498135 0 1237500 -12.498137 -12.498137 0.0024351323 -0.015214897 -0.0056131316 0.028133426 -12.498137 0 1237600 -12.498137 -12.498137 -0.0064012113 -0.002047419 -0.0037886284 -0.013367587 -12.498137 0 1237700 -12.498137 -12.498137 -0.0011666534 0.0027267512 -0.0012853374 -0.0049413739 -12.498137 0 1237711 -12.498137 -12.498137 0.00013200329 -4.1591758e-06 -0.00017392249 0.00057409155 -12.498137 0 Loop time of 0.98483 on 1 procs for 406 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 = -12.4977004572 -12.4981373605 -12.4981373605 Force two-norm initial, final = 0.0857329 2.25926e-06 Force max component initial, final = 0.082672 1.88135e-06 Final line search alpha, max atom move = 1 1.88135e-06 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91559 | 0.91559 | 0.91559 | 0.0 | 92.97 Neigh | 0.024367 | 0.024367 | 0.024367 | 0.0 | 2.47 Comm | 0.010903 | 0.010903 | 0.010903 | 0.0 | 1.11 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.04 Other | | 0.03346 | | | 3.40 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237711 -12.502656 -12.502656 -6.503483 3.9534532 -3.3792194 -20.084683 -12.502656 0 1237800 -12.502932 -12.502932 0.18764303 0.16484169 0.18872045 0.20936695 -12.502932 0 1237900 -12.502934 -12.502934 0.0088426222 0.014419048 0.01826261 -0.0061537919 -12.502934 0 1238000 -12.502934 -12.502934 0.0012227843 0.0023579198 0.0030142277 -0.0017037947 -12.502934 0 1238100 -12.502934 -12.502934 0.00055635642 0.00059662736 0.00057838714 0.00049405476 -12.502934 0 1238162 -12.502934 -12.502934 -0.00014826109 -0.00056624444 0.00045113665 -0.00032967547 -12.502934 0 Loop time of 0.956099 on 1 procs for 451 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5026562622 -12.5029338208 -12.5029338208 Force two-norm initial, final = 0.0693105 2.70327e-06 Force max component initial, final = 0.0657929 1.85413e-06 Final line search alpha, max atom move = 1 1.85413e-06 Iterations, force evaluations = 451 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88574 | 0.88574 | 0.88574 | 0.0 | 92.64 Neigh | 0.00846 | 0.00846 | 0.00846 | 0.0 | 0.88 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 1.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.04 Other | | 0.04997 | | | 5.23 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1238162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238162 -12.505321 -12.505321 -4.246524 2.8161324 -3.9038449 -11.651859 -12.505321 0 1238200 -12.505403 -12.505403 0.077099236 0.67825649 -1.1689575 0.72199871 -12.505403 0 1238300 -12.505406 -12.505406 0.0093762782 -0.035237525 0.028742617 0.034623742 -12.505406 0 1238400 -12.505407 -12.505407 0.025711625 0.033158711 0.0038334972 0.040142666 -12.505407 0 1238500 -12.505407 -12.505407 0.017384028 0.012944862 0.012820524 0.026386697 -12.505407 0 1238600 -12.505407 -12.505407 0.0065615852 0.0065072323 0.0084435804 0.0047339429 -12.505407 0 1238700 -12.505407 -12.505407 0.002405724 0.0064808326 0.0046297105 -0.003893371 -12.505407 0 1238800 -12.505407 -12.505407 -0.0074257751 -0.006007546 -0.0024475846 -0.013822195 -12.505407 0 1238900 -12.505407 -12.505407 0.00041799414 0.00026207872 0.00013869898 0.00085320473 -12.505407 0 1239000 -12.505407 -12.505407 5.5752713e-05 0.00026565159 -1.8172721e-05 -8.0220731e-05 -12.505407 0 1239100 -12.505407 -12.505407 -2.2333639e-06 1.4581406e-06 -3.2276428e-06 -4.9305896e-06 -12.505407 0 1239200 -12.505407 -12.505407 -7.8427424e-07 -1.0307833e-06 -6.4235684e-07 -6.7968255e-07 -12.505407 0 1239219 -12.505407 -12.505407 -1.1956599e-09 -1.2241882e-09 -6.7849141e-10 -1.6843001e-09 -12.505407 0 Loop time of 2.40759 on 1 procs for 1057 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5053210994 -12.5054069421 -12.5054069421 Force two-norm initial, final = 0.0419628 1.56346e-10 Force max component initial, final = 0.0381594 4.1787e-11 Final line search alpha, max atom move = 0.5 2.08935e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2827 | 2.2827 | 2.2827 | 0.0 | 94.81 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.15 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 1.04 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.04 Other | | 0.09501 | | | 3.95 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1239219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239219 -12.504789 -12.504789 1.3919797 3.4356902 -2.7243162 3.464565 -12.504789 0 1239300 -12.504796 -12.504796 -0.0075207547 -0.0091088953 -0.0078035775 -0.0056497912 -12.504796 0 1239400 -12.504796 -12.504796 -0.0025797351 -0.0012832259 -0.0051930588 -0.0012629207 -12.504796 0 1239500 -12.504796 -12.504796 -0.001248981 -0.0011588689 -0.0017803996 -0.00080767447 -12.504796 0 1239564 -12.504796 -12.504796 0.00025973501 0.00022475967 0.00031759251 0.00023685286 -12.504796 0 Loop time of 0.707981 on 1 procs for 345 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 = -12.5047892878 -12.5047959235 -12.5047959235 Force two-norm initial, final = 0.0184014 1.70752e-06 Force max component initial, final = 0.0113446 1.04007e-06 Final line search alpha, max atom move = 1 1.04007e-06 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67134 | 0.67134 | 0.67134 | 0.0 | 94.82 Neigh | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.14 Comm | 0.0081928 | 0.0081928 | 0.0081928 | 0.0 | 1.16 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.05 Other | | 0.02704 | | | 3.82 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1239564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239564 -12.500774 -12.500774 5.5100295 1.9742289 -2.199804 16.755664 -12.500774 0 1239600 -12.500945 -12.500945 -0.043772726 0.11184851 -0.47779892 0.23463223 -12.500945 0 1239700 -12.500957 -12.500957 0.064883632 0.16094477 0.080655321 -0.046949197 -12.500957 0 1239800 -12.500957 -12.500957 0.038723906 0.048814316 0.048664346 0.018693056 -12.500957 0 1239900 -12.500957 -12.500957 0.0016725492 -0.00025112875 0.0022293297 0.0030394468 -12.500957 0 1240000 -12.500957 -12.500957 -0.00021094629 -0.00028624726 -0.00025889335 -8.7698275e-05 -12.500957 0 1240065 -12.500957 -12.500957 0.00053278621 0.00065655644 0.00033126753 0.00061053464 -12.500957 0 Loop time of 1.22864 on 1 procs for 501 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 = -12.5007735886 -12.5009571595 -12.5009571595 Force two-norm initial, final = 0.0569853 3.14463e-06 Force max component initial, final = 0.0548685 2.15048e-06 Final line search alpha, max atom move = 1 2.15048e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 91.66 Neigh | 0.006515 | 0.006515 | 0.006515 | 0.0 | 0.53 Comm | 0.012383 | 0.012383 | 0.012383 | 0.0 | 1.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.04 Other | | 0.08297 | | | 6.75 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1240065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240065 -12.494084 -12.494084 9.8177676 0.78130167 -0.89147079 29.563472 -12.494084 0 1240100 -12.494561 -12.494561 -0.37767297 -1.2467358 0.78051447 -0.66679755 -12.494561 0 1240200 -12.494595 -12.494595 0.36360622 0.13277347 0.7324951 0.22555008 -12.494595 0 1240300 -12.494598 -12.494598 -0.16393955 0.13808168 -0.34514301 -0.28475731 -12.494598 0 1240400 -12.4946 -12.4946 -0.11004255 0.077611128 0.017762334 -0.42550111 -12.4946 0 1240500 -12.494603 -12.494603 0.03673672 0.060681931 -0.0028269166 0.052355147 -12.494603 0 1240600 -12.494603 -12.494603 -5.2442555e-05 -0.00021116142 7.9379166e-05 -2.5545415e-05 -12.494603 0 1240700 -12.494603 -12.494603 2.7066977e-07 -2.9944558e-06 -4.2001541e-06 8.0066192e-06 -12.494603 0 1240771 -12.494603 -12.494603 -2.0345531e-09 -4.7603855e-09 1.3857277e-09 -2.7290015e-09 -12.494603 0 Loop time of 2.43398 on 1 procs for 706 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4940842787 -12.4946034729 -12.4946034729 Force two-norm initial, final = 0.0990708 1.92252e-09 Force max component initial, final = 0.0968293 4.14453e-10 Final line search alpha, max atom move = 0.5 2.07227e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2839 | 2.2839 | 2.2839 | 0.0 | 93.83 Neigh | 0.0084417 | 0.0084417 | 0.0084417 | 0.0 | 0.35 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 0.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.1224 | | | 5.03 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1240771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240771 -12.486078 -12.486078 13.435234 0.45798257 1.0925326 38.755186 -12.486078 0 1240800 -12.486829 -12.486829 -0.42186579 -0.80425057 -0.79742469 0.3360779 -12.486829 0 1240900 -12.486914 -12.486914 -0.25779315 -0.39595579 -0.084056094 -0.29336756 -12.486914 0 1241000 -12.486918 -12.486918 0.001332467 -0.0004290905 -0.0080846803 0.012511172 -12.486918 0 1241100 -12.486918 -12.486918 -0.0069752431 -0.0062610976 -0.009995944 -0.0046686876 -12.486918 0 1241200 -12.486918 -12.486918 -0.008164822 -0.0091937579 -0.0043869301 -0.010913778 -12.486918 0 1241300 -12.486918 -12.486918 0.0025833726 0.00060114311 0.0017425178 0.0054064569 -12.486918 0 1241400 -12.486918 -12.486918 -0.00048803747 0.00068871274 -0.00011268868 -0.0020401365 -12.486918 0 1241477 -12.486918 -12.486918 -8.9526316e-07 -1.0462303e-06 -6.2354264e-07 -1.0160165e-06 -12.486918 0 Loop time of 1.69458 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4860781792 -12.4869184641 -12.4869184641 Force two-norm initial, final = 0.129687 1.20208e-07 Force max component initial, final = 0.126977 2.58801e-08 Final line search alpha, max atom move = 0.5 1.294e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5866 | 1.5866 | 1.5866 | 0.0 | 93.63 Neigh | 0.019453 | 0.019453 | 0.019453 | 0.0 | 1.15 Comm | 0.030827 | 0.030827 | 0.030827 | 0.0 | 1.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.05692 | | | 3.36 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1241477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241477 -12.47795 -12.47795 13.89337 -1.3851235 1.5250915 41.540142 -12.47795 0 1241500 -12.478786 -12.478786 0.88065158 0.70776081 1.2434694 0.69072454 -12.478786 0 1241600 -12.478873 -12.478873 0.24987608 0.50049342 0.77030732 -0.52117252 -12.478873 0 1241700 -12.478875 -12.478875 0.025212828 0.083695746 0.043969703 -0.052026966 -12.478875 0 1241800 -12.478875 -12.478875 -0.0041936709 -0.0054949166 0.00047232254 -0.0075584187 -12.478875 0 1241900 -12.478875 -12.478875 -0.0034375116 -0.0023115908 -0.0022461438 -0.0057548003 -12.478875 0 1241973 -12.478875 -12.478875 -1.5027095e-05 -3.8120451e-06 1.5883266e-05 -5.7152505e-05 -12.478875 0 Loop time of 1.05101 on 1 procs for 496 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 = -12.4779504356 -12.4788747582 -12.4788747582 Force two-norm initial, final = 0.139098 2.96689e-07 Force max component initial, final = 0.136166 1.87331e-07 Final line search alpha, max atom move = 1 1.87331e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98325 | 0.98325 | 0.98325 | 0.0 | 93.55 Neigh | 0.014014 | 0.014014 | 0.014014 | 0.0 | 1.33 Comm | 0.013241 | 0.013241 | 0.013241 | 0.0 | 1.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.05 Other | | 0.03992 | | | 3.80 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1241973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241973 -12.470317 -12.470317 14.110856 -0.90539152 2.2541061 40.983855 -12.470317 0 1242000 -12.471134 -12.471134 -0.29725766 -0.33493593 -0.58113364 0.024296591 -12.471134 0 1242100 -12.471201 -12.471201 -0.041318927 -0.15852816 -0.034625806 0.069197185 -12.471201 0 1242200 -12.471202 -12.471202 -0.02478618 -0.052978754 0.0088096015 -0.030189388 -12.471202 0 1242300 -12.471202 -12.471202 -0.030569658 -0.0044491004 -0.09685569 0.0095958159 -12.471202 0 1242400 -12.471202 -12.471202 0.00072240511 0.027449036 0.0022626404 -0.027544461 -12.471202 0 1242500 -12.471202 -12.471202 0.0068322977 0.01433583 0.017088327 -0.010927263 -12.471202 0 1242600 -12.471202 -12.471202 0.016310629 0.016121846 0.02708266 0.0057273799 -12.471202 0 1242700 -12.471202 -12.471202 -0.0058921977 -0.0039375639 0.004006773 -0.017745802 -12.471202 0 1242800 -12.471202 -12.471202 0.001664124 0.0044429273 0.0012762434 -0.00072679878 -12.471202 0 1242900 -12.471202 -12.471202 0.0039485944 0.0050436647 0.0015815562 0.0052205624 -12.471202 0 1243000 -12.471202 -12.471202 0.00012864303 -0.00077243892 -0.0017633531 0.0029217211 -12.471202 0 1243100 -12.471202 -12.471202 0.00083141001 0.00065511839 0.00063560188 0.0012035097 -12.471202 0 1243200 -12.471202 -12.471202 3.920259e-06 1.7897826e-05 2.5607808e-05 -3.1744857e-05 -12.471202 0 1243300 -12.471202 -12.471202 -1.7790222e-06 -2.1364804e-06 -1.3848988e-06 -1.8156875e-06 -12.471202 0 1243329 -12.471202 -12.471202 5.6977621e-08 1.2192623e-08 3.3383823e-08 1.2535642e-07 -12.471202 0 Loop time of 2.82496 on 1 procs for 1356 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 = -12.4703165792 -12.4712018063 -12.4712018063 Force two-norm initial, final = 0.137296 4.57685e-10 Force max component initial, final = 0.134408 4.11101e-10 Final line search alpha, max atom move = 1 4.11101e-10 Iterations, force evaluations = 1356 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6724 | 2.6724 | 2.6724 | 0.0 | 94.60 Neigh | 0.0082183 | 0.0082183 | 0.0082183 | 0.0 | 0.29 Comm | 0.033677 | 0.033677 | 0.033677 | 0.0 | 1.19 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.05 Other | | 0.1091 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1243329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243329 -12.474308 -12.474308 -4.618563 -1.353404 1.6142896 -14.116575 -12.474308 0 1243400 -12.47444 -12.47444 0.15640156 1.9435383 0.22260036 -1.696934 -12.47444 0 1243500 -12.474442 -12.474442 -0.064504109 -0.054576369 -0.075717144 -0.063218813 -12.474442 0 1243600 -12.474442 -12.474442 -0.031044723 -0.023842603 -0.045346223 -0.023945342 -12.474442 0 1243700 -12.474442 -12.474442 -0.0032581166 -0.056493239 -0.057844424 0.10456331 -12.474442 0 1243800 -12.474442 -12.474442 0.0026661054 -0.004271911 -0.0051055657 0.017375793 -12.474442 0 1243900 -12.474442 -12.474442 -1.9364626e-05 -3.9524439e-05 -3.2738633e-05 1.4169196e-05 -12.474442 0 1244000 -12.474442 -12.474442 -7.2821055e-07 -1.0431888e-06 -1.2106163e-06 6.9173391e-08 -12.474442 0 1244042 -12.474442 -12.474442 -1.7935543e-07 2.103792e-07 -3.429605e-07 -4.05485e-07 -12.474442 0 Loop time of 1.4472 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4743083659 -12.4744418323 -12.4744418323 Force two-norm initial, final = 0.0478025 2.51817e-09 Force max component initial, final = 0.0463192 1.33049e-09 Final line search alpha, max atom move = 0.5 6.65247e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3673 | 1.3673 | 1.3673 | 0.0 | 94.48 Neigh | 0.0047898 | 0.0047898 | 0.0047898 | 0.0 | 0.33 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 1.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.05 Other | | 0.05694 | | | 3.93 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1244042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244042 -12.466833 -12.466833 11.673318 -2.4499369 1.6468906 35.822999 -12.466833 0 1244100 -12.467526 -12.467526 -3.7582121 -2.1400809 0.29838091 -9.4329364 -12.467526 0 1244200 -12.467549 -12.467549 0.062066938 -0.01570868 -0.036769246 0.23867874 -12.467549 0 1244300 -12.467549 -12.467549 -0.0093470235 0.0094183559 0.0039185487 -0.041377975 -12.467549 0 1244400 -12.467549 -12.467549 0.0051961696 0.0041600767 0.010047578 0.0013808537 -12.467549 0 1244500 -12.467549 -12.467549 0.00093201498 -0.00046032264 0.0051698574 -0.0019134898 -12.467549 0 1244600 -12.467549 -12.467549 0.00026278479 2.9416484e-05 0.00053058544 0.00022835244 -12.467549 0 1244700 -12.467549 -12.467549 1.0983175e-05 -1.5009561e-05 5.7347587e-06 4.2224329e-05 -12.467549 0 1244748 -12.467549 -12.467549 -4.2366721e-09 2.6107867e-09 -1.9377926e-08 4.057123e-09 -12.467549 0 Loop time of 1.52468 on 1 procs for 706 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4668333228 -12.4675493607 -12.4675493607 Force two-norm initial, final = 0.120284 5.97651e-09 Force max component initial, final = 0.117519 1.50844e-09 Final line search alpha, max atom move = 0.5 7.54222e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 94.04 Neigh | 0.01378 | 0.01378 | 0.01378 | 0.0 | 0.90 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 1.21 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.05786 | | | 3.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1244748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244748 -12.46098 -12.46098 10.864222 -2.8661104 2.1429979 33.315777 -12.46098 0 1244800 -12.461524 -12.461524 -0.50954625 -2.1630928 2.1156128 -1.4811588 -12.461524 0 1244900 -12.461551 -12.461551 -0.089580099 -0.32996218 0.0085194196 0.052702463 -12.461551 0 1245000 -12.461552 -12.461552 -0.14426395 -0.091319293 -0.18596505 -0.1555075 -12.461552 0 1245100 -12.461553 -12.461553 0.056127502 0.032995945 0.057286087 0.078100473 -12.461553 0 1245200 -12.461553 -12.461553 0.012519781 0.021254064 -0.0081982184 0.024503497 -12.461553 0 1245300 -12.461553 -12.461553 0.0037308068 0.0091025626 -0.0026760421 0.0047659 -12.461553 0 1245400 -12.461553 -12.461553 -0.013611236 -0.018012595 -0.0046301999 -0.018190913 -12.461553 0 1245500 -12.461553 -12.461553 -0.0021789728 -0.0013273769 -0.00088284624 -0.0043266952 -12.461553 0 1245600 -12.461553 -12.461553 -0.00093601774 -0.00069452275 -0.000774212 -0.0013393185 -12.461553 0 1245621 -12.461553 -12.461553 0.00052270606 0.00055910362 0.00051056264 0.00049845193 -12.461553 0 Loop time of 1.8732 on 1 procs for 873 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 = -12.4609801064 -12.461552621 -12.461552621 Force two-norm initial, final = 0.111946 3.04359e-06 Force max component initial, final = 0.109344 1.83591e-06 Final line search alpha, max atom move = 1 1.83591e-06 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7709 | 1.7709 | 1.7709 | 0.0 | 94.54 Neigh | 0.0096769 | 0.0096769 | 0.0096769 | 0.0 | 0.52 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 1.16 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.05 Other | | 0.06997 | | | 3.74 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245621 -12.456147 -12.456147 8.8030712 -2.5176815 1.5244433 27.402452 -12.456147 0 1245700 -12.456544 -12.456544 0.18849049 0.17244088 0.20782397 0.18520663 -12.456544 0 1245800 -12.456548 -12.456548 -0.00023098812 0.0052696694 -0.0012731406 -0.0046894931 -12.456548 0 1245900 -12.456549 -12.456549 0.0015170825 0.00070428749 0.00020820147 0.0036387586 -12.456549 0 1246000 -12.456549 -12.456549 -7.0273665e-05 -0.00015628803 -0.00026585892 0.00021132596 -12.456549 0 1246100 -12.456549 -12.456549 0.00042697864 0.00043661152 -2.8877992e-05 0.00087320238 -12.456549 0 1246200 -12.456549 -12.456549 3.1327829e-06 5.9072168e-06 5.777073e-06 -2.285941e-06 -12.456549 0 1246300 -12.456549 -12.456549 -6.1049291e-06 5.0527711e-07 6.7477447e-06 -2.5567809e-05 -12.456549 0 1246327 -12.456549 -12.456549 1.9787367e-09 8.1867775e-09 -5.6685279e-09 3.4179606e-09 -12.456549 0 Loop time of 1.80754 on 1 procs for 706 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4561470312 -12.4565485198 -12.4565485198 Force two-norm initial, final = 0.0921538 1.48381e-09 Force max component initial, final = 0.089974 3.19611e-10 Final line search alpha, max atom move = 0.5 1.59806e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7015 | 1.7015 | 1.7015 | 0.0 | 94.13 Neigh | 0.0087762 | 0.0087762 | 0.0087762 | 0.0 | 0.49 Comm | 0.018768 | 0.018768 | 0.018768 | 0.0 | 1.04 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.07763 | | | 4.29 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1246327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246327 -12.45225 -12.45225 7.0662024 -2.1577244 1.2245397 22.131792 -12.45225 0 1246400 -12.452508 -12.452508 -0.78097423 -1.072541 -0.56462802 -0.70575368 -12.452508 0 1246500 -12.452514 -12.452514 0.050689582 0.14060372 0.094066111 -0.082601082 -12.452514 0 1246600 -12.452514 -12.452514 0.029438457 0.071803883 0.032631496 -0.016120009 -12.452514 0 1246700 -12.452515 -12.452515 -0.034032142 -0.025477325 -0.081571349 0.0049522472 -12.452515 0 1246800 -12.452515 -12.452515 0.011774685 -0.0043403838 0.023603888 0.016060552 -12.452515 0 1246900 -12.452515 -12.452515 0.00017074469 0.00099410724 -0.00013202636 -0.00034984681 -12.452515 0 1246918 -12.452515 -12.452515 8.3060036e-05 0.00018554539 0.0002733013 -0.00020966658 -12.452515 0 Loop time of 1.40053 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4522501674 -12.4525145314 -12.4525145314 Force two-norm initial, final = 0.0744664 1.32176e-06 Force max component initial, final = 0.0726938 8.97919e-07 Final line search alpha, max atom move = 1 8.97919e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 94.60 Neigh | 0.0050104 | 0.0050104 | 0.0050104 | 0.0 | 0.36 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 1.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.05368 | | | 3.83 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1246918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246918 -12.449318 -12.449318 3.9670767 -2.287832 -0.55224022 14.741302 -12.449318 0 1247000 -12.449459 -12.449459 -0.15864672 -0.29179267 -0.38273955 0.19859205 -12.449459 0 1247100 -12.44946 -12.44946 0.0080390151 -0.02230885 0.052602639 -0.0061767438 -12.44946 0 1247200 -12.44946 -12.44946 5.8071874e-06 -0.0013950753 0.00097167874 0.00044081811 -12.44946 0 1247273 -12.44946 -12.44946 -2.4876828e-06 -1.9375372e-06 -2.2196303e-06 -3.3058811e-06 -12.44946 0 Loop time of 0.803414 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4493181069 -12.449460117 -12.449460117 Force two-norm initial, final = 0.0500888 3.62857e-07 Force max component initial, final = 0.0484332 8.36702e-08 Final line search alpha, max atom move = 0.5 4.18351e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75273 | 0.75273 | 0.75273 | 0.0 | 93.69 Neigh | 0.0093589 | 0.0093589 | 0.0093589 | 0.0 | 1.16 Comm | 0.010024 | 0.010024 | 0.010024 | 0.0 | 1.25 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.05 Other | | 0.03087 | | | 3.84 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1247273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247273 -12.447306 -12.447306 2.9558412 -1.2396923 -0.37199945 10.479215 -12.447306 0 1247300 -12.447366 -12.447366 -0.0053039108 -0.0075479568 -1.1802501 1.1718863 -12.447366 0 1247400 -12.447372 -12.447372 0.089268808 0.081257095 0.075077127 0.1114722 -12.447372 0 1247500 -12.447373 -12.447373 -0.066218908 -0.074789565 -0.08892504 -0.034942121 -12.447373 0 1247600 -12.447373 -12.447373 -0.0041716356 -0.013435142 -0.014439147 0.015359382 -12.447373 0 1247700 -12.447373 -12.447373 0.01351676 0.020741475 0.026752709 -0.006943906 -12.447373 0 1247800 -12.447373 -12.447373 -0.00067742304 -0.00014282813 -0.00026808518 -0.0016213558 -12.447373 0 1247900 -12.447373 -12.447373 -1.7242182e-06 3.6924672e-06 -1.2359175e-05 3.4940532e-06 -12.447373 0 1247917 -12.447373 -12.447373 -7.2121875e-07 -8.3804916e-07 1.2545292e-07 -1.45106e-06 -12.447373 0 Loop time of 1.56481 on 1 procs for 644 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 = -12.447305982 -12.4473729288 -12.4473729288 Force two-norm initial, final = 0.0353984 1.41056e-08 Force max component initial, final = 0.0344369 4.76848e-09 Final line search alpha, max atom move = 1 4.76848e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 94.20 Neigh | 0.0043659 | 0.0043659 | 0.0043659 | 0.0 | 0.28 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 1.11 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.06813 | | | 4.35 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1247917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247917 -12.446201 -12.446201 1.3177881 -0.69363571 -0.65957096 5.3065711 -12.446201 0 1248000 -12.44622 -12.44622 0.12353234 0.094498812 -0.023007572 0.29910577 -12.44622 0 1248100 -12.44622 -12.44622 0.0055105368 0.0071026653 0.0040844418 0.0053445033 -12.44622 0 1248200 -12.44622 -12.44622 0.0016379639 -0.00075938355 0.0013437236 0.0043295516 -12.44622 0 1248300 -12.44622 -12.44622 -0.00040905137 -0.0010364295 5.6873502e-05 -0.00024759807 -12.44622 0 1248320 -12.44622 -12.44622 -7.6516227e-05 -8.3570043e-06 -8.5538517e-05 -0.00013565316 -12.44622 0 Loop time of 0.95736 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4462008409 -12.4462197466 -12.4462197466 Force two-norm initial, final = 0.0181195 9.01873e-07 Force max component initial, final = 0.0174412 4.4585e-07 Final line search alpha, max atom move = 1 4.4585e-07 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90557 | 0.90557 | 0.90557 | 0.0 | 94.59 Neigh | 0.002728 | 0.002728 | 0.002728 | 0.0 | 0.28 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 1.17 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.03732 | | | 3.90 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248320 -12.44598 -12.44598 0.41285504 -0.11182092 0.042400792 1.3079852 -12.44598 0 1248400 -12.445981 -12.445981 -0.0092826818 0.013755743 0.0022028897 -0.043806678 -12.445981 0 1248500 -12.445981 -12.445981 -0.00049955523 -7.8651324e-05 7.5032923e-05 -0.0014950473 -12.445981 0 1248528 -12.445981 -12.445981 1.9959143e-06 -3.0877057e-05 -6.1603586e-06 4.3025158e-05 -12.445981 0 Loop time of 0.475063 on 1 procs for 208 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.445980364 -12.4459813484 -12.4459813484 Force two-norm initial, final = 0.00439366 3.19113e-07 Force max component initial, final = 0.00429927 1.41421e-07 Final line search alpha, max atom move = 1 1.41421e-07 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45084 | 0.45084 | 0.45084 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054464 | 0.0054464 | 0.0054464 | 0.0 | 1.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.04 Other | | 0.01851 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1248528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248528 -12.446647 -12.446647 -1.1309953 0.41776672 -0.21840751 -3.5923452 -12.446647 0 1248600 -12.446654 -12.446654 -0.036283297 -0.03560314 -0.03246145 -0.0407853 -12.446654 0 1248700 -12.446654 -12.446654 -0.0051764573 0.025892522 -0.029460766 -0.011961128 -12.446654 0 1248800 -12.446654 -12.446654 -0.0027790224 0.0009033804 -0.0068802209 -0.0023602268 -12.446654 0 1248900 -12.446654 -12.446654 -0.017232933 -0.010803185 -0.007677347 -0.033218268 -12.446654 0 1249000 -12.446654 -12.446654 -0.00026938934 -0.00021071678 -0.00023647452 -0.0003609767 -12.446654 0 1249100 -12.446654 -12.446654 -0.00020260203 -0.00032621018 -0.00028373498 2.1390553e-06 -12.446654 0 1249200 -12.446654 -12.446654 -1.4866839e-05 -2.4531381e-05 -3.0156317e-05 1.0087182e-05 -12.446654 0 1249234 -12.446654 -12.446654 -1.5415701e-09 -2.7504605e-08 3.507561e-08 -1.2195716e-08 -12.446654 0 Loop time of 1.6601 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4466467463 -12.4466542429 -12.4466542429 Force two-norm initial, final = 0.0121149 1.13754e-08 Force max component initial, final = 0.011808 2.37459e-09 Final line search alpha, max atom move = 0.5 1.1873e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 94.86 Neigh | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.06 Comm | 0.019128 | 0.019128 | 0.019128 | 0.0 | 1.15 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.06432 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1249234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249234 -12.448205 -12.448205 -2.639646 0.91745081 -0.47272677 -8.3636619 -12.448205 0 1249300 -12.448246 -12.448246 -0.05245082 -0.031927651 -0.064704646 -0.060720164 -12.448246 0 1249400 -12.448246 -12.448246 -0.014896902 -0.027434639 0.0093200708 -0.026576138 -12.448246 0 1249500 -12.448246 -12.448246 -0.007846191 -0.0053258523 0.0025982449 -0.020810966 -12.448246 0 1249600 -12.448246 -12.448246 0.00015926021 0.00028771569 0.00025677184 -6.6706903e-05 -12.448246 0 1249642 -12.448246 -12.448246 0.0001373658 0.00019087491 0.0001711282 5.0094285e-05 -12.448246 0 Loop time of 1.01594 on 1 procs for 408 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 = -12.4482045674 -12.4482460442 -12.4482460442 Force two-norm initial, final = 0.0281801 1.04573e-06 Force max component initial, final = 0.0274899 6.27291e-07 Final line search alpha, max atom move = 1 6.27291e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96395 | 0.96395 | 0.96395 | 0.0 | 94.88 Neigh | 0.0038862 | 0.0038862 | 0.0038862 | 0.0 | 0.38 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 1.09 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.04 Other | | 0.03649 | | | 3.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1249642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249642 -12.450671 -12.450671 -4.1185409 1.371827 -0.72183549 -13.005614 -12.450671 0 1249700 -12.45077 -12.45077 0.0018013904 -0.15706989 0.46788975 -0.30541568 -12.45077 0 1249800 -12.450773 -12.450773 0.024464378 0.024191186 0.042001498 0.0072004501 -12.450773 0 1249900 -12.450773 -12.450773 0.0038844535 0.00053702786 0.0023572452 0.0087590873 -12.450773 0 1250000 -12.450773 -12.450773 -0.002468299 -0.034689562 -0.00082780879 0.028112474 -12.450773 0 1250100 -12.450773 -12.450773 0.0021153707 0.0017781148 0.0014578427 0.0031101546 -12.450773 0 1250200 -12.450773 -12.450773 -6.6974237e-06 8.1101952e-06 2.4446894e-06 -3.0647156e-05 -12.450773 0 1250245 -12.450773 -12.450773 2.6058778e-06 -1.7979223e-06 -4.4145533e-06 1.4030109e-05 -12.450773 0 Loop time of 1.41235 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4506709439 -12.4507733082 -12.4507733082 Force two-norm initial, final = 0.0437989 6.59409e-08 Force max component initial, final = 0.0427421 4.61091e-08 Final line search alpha, max atom move = 1 4.61091e-08 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 94.44 Neigh | 0.0066969 | 0.0066969 | 0.0066969 | 0.0 | 0.47 Comm | 0.017332 | 0.017332 | 0.017332 | 0.0 | 1.23 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.05376 | | | 3.81 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1250245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250245 -12.454068 -12.454068 -5.5672148 1.7634239 -0.96596481 -17.499104 -12.454068 0 1250300 -12.454245 -12.454245 0.29317708 0.5050785 -0.35488453 0.72933726 -12.454245 0 1250400 -12.454256 -12.454256 -0.12464685 0.14347793 -0.17189386 -0.34552462 -12.454256 0 1250500 -12.454257 -12.454257 0.0098615281 0.020297696 0.018436127 -0.0091492386 -12.454257 0 1250600 -12.454257 -12.454257 0.015796216 0.011485119 0.014694969 0.02120856 -12.454257 0 1250700 -12.454257 -12.454257 -0.00044279512 -0.0012190488 0.0018969442 -0.0020062808 -12.454257 0 1250800 -12.454257 -12.454257 -0.00013159441 -0.0015606564 -0.0011008404 0.0022667135 -12.454257 0 1250900 -12.454257 -12.454257 5.8169551e-05 0.0009445454 -0.00039174658 -0.00037829017 -12.454257 0 1251000 -12.454257 -12.454257 0.0014886641 0.00077501894 0.0012858583 0.002405115 -12.454257 0 1251057 -12.454257 -12.454257 0.00083611694 0.00043700988 0.00079724509 0.0012740958 -12.454257 0 Loop time of 2.01509 on 1 procs for 812 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 = -12.4540676072 -12.4542568519 -12.4542568519 Force two-norm initial, final = 0.0589024 5.15398e-06 Force max component initial, final = 0.0574988 4.18645e-06 Final line search alpha, max atom move = 1 4.18645e-06 Iterations, force evaluations = 812 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9088 | 1.9088 | 1.9088 | 0.0 | 94.73 Neigh | 0.0095282 | 0.0095282 | 0.0095282 | 0.0 | 0.47 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 1.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.05 Other | | 0.07238 | | | 3.59 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1251057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251057 -12.458443 -12.458443 -6.3121332 2.918182 -1.0373924 -20.817189 -12.458443 0 1251100 -12.458715 -12.458715 1.8350323 0.5209304 3.1906641 1.7935024 -12.458715 0 1251200 -12.458729 -12.458729 -0.028295501 -0.063381422 -0.001463744 -0.020041337 -12.458729 0 1251300 -12.458729 -12.458729 -0.011360917 -0.038962189 0.026750693 -0.021871255 -12.458729 0 1251400 -12.458729 -12.458729 0.0092144682 -0.0066143717 0.026516819 0.0077409569 -12.458729 0 1251500 -12.458729 -12.458729 0.0032355554 0.0038162788 -0.00039639025 0.0062867778 -12.458729 0 1251600 -12.458729 -12.458729 0.0034629827 0.0011854866 0.0030940981 0.0061093634 -12.458729 0 1251700 -12.458729 -12.458729 0.00018679929 0.00016535888 0.00029240408 0.00010263492 -12.458729 0 1251778 -12.458729 -12.458729 2.5599938e-06 1.4883643e-06 5.6996462e-06 4.9197097e-07 -12.458729 0 Loop time of 1.74991 on 1 procs for 721 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4584426334 -12.458728735 -12.458728735 Force two-norm initial, final = 0.0704523 1.17769e-07 Force max component initial, final = 0.0683839 2.24829e-08 Final line search alpha, max atom move = 0.5 1.12414e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6445 | 1.6445 | 1.6445 | 0.0 | 93.98 Neigh | 0.0073891 | 0.0073891 | 0.0073891 | 0.0 | 0.42 Comm | 0.032686 | 0.032686 | 0.032686 | 0.0 | 1.87 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.05 Other | | 0.06435 | | | 3.68 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1251778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251778 -12.463765 -12.463765 -8.3128436 2.2399802 -1.424694 -25.753817 -12.463765 0 1251800 -12.46414 -12.46414 0.46813977 0.41147111 0.50740461 0.48554359 -12.46414 0 1251900 -12.464193 -12.464193 -0.10518411 -0.13150855 0.053385864 -0.23742964 -12.464193 0 1252000 -12.464193 -12.464193 -0.061143911 -0.10516438 -0.12187009 0.04360274 -12.464193 0 1252100 -12.464193 -12.464193 0.017522457 0.051051647 0.066082582 -0.064566857 -12.464193 0 1252200 -12.464193 -12.464193 0.00069954753 0.00054991339 -0.00082153491 0.0023702641 -12.464193 0 1252300 -12.464193 -12.464193 0.0037099106 0.014344974 0.0019797578 -0.0051950001 -12.464193 0 1252400 -12.464193 -12.464193 0.0007515566 0.00043362463 0.00075036997 0.0010706752 -12.464193 0 1252500 -12.464193 -12.464193 -1.5762348e-05 0.00030884943 0.00010566355 -0.00046180003 -12.464193 0 1252544 -12.464193 -12.464193 0.0002763348 0.00037591665 0.00035438242 9.8705329e-05 -12.464193 0 Loop time of 2.05292 on 1 procs for 766 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 = -12.4637645844 -12.4641929154 -12.4641929154 Force two-norm initial, final = 0.0865729 1.73512e-06 Force max component initial, final = 0.0845754 1.23397e-06 Final line search alpha, max atom move = 1 1.23397e-06 Iterations, force evaluations = 766 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9476 | 1.9476 | 1.9476 | 0.0 | 94.87 Neigh | 0.015756 | 0.015756 | 0.015756 | 0.0 | 0.77 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 1.04 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.06719 | | | 3.27 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1252544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252544 -12.470023 -12.470023 -9.1681548 2.9138115 -1.3738318 -29.044444 -12.470023 0 1252600 -12.470568 -12.470568 -0.90014872 0.50256022 -2.0768528 -1.1261536 -12.470568 0 1252700 -12.470581 -12.470581 -0.0062648379 0.02444339 0.0047743148 -0.048012218 -12.470581 0 1252800 -12.470581 -12.470581 -0.024105911 -0.012604511 -0.011038314 -0.048674908 -12.470581 0 1252900 -12.470582 -12.470582 0.0017055497 0.0044562318 -0.00093498768 0.0015954049 -12.470582 0 1253000 -12.470582 -12.470582 0.00125743 0.0026115247 -0.0013211491 0.0024819144 -12.470582 0 1253100 -12.470582 -12.470582 4.7448752e-06 6.3732837e-05 -4.1663185e-05 -7.8350258e-06 -12.470582 0 1253200 -12.470582 -12.470582 1.7995454e-08 2.1180929e-07 -4.4197643e-08 -1.1362529e-07 -12.470582 0 1253253 -12.470582 -12.470582 2.0437271e-10 -1.1385649e-08 -1.1554747e-08 2.3553514e-08 -12.470582 0 Loop time of 1.46147 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4700229609 -12.4705817728 -12.4705817728 Force two-norm initial, final = 0.0977124 2.05644e-10 Force max component initial, final = 0.0953458 7.73224e-11 Final line search alpha, max atom move = 0.5 3.86612e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 94.02 Neigh | 0.011906 | 0.011906 | 0.011906 | 0.0 | 0.81 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 1.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.05661 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253253 -12.477145 -12.477145 -10.833159 1.7573868 -2.2867702 -31.970093 -12.477145 0 1253300 -12.477795 -12.477795 -0.37595699 -0.44714718 -0.30881326 -0.37191054 -12.477795 0 1253400 -12.477831 -12.477831 0.034975732 0.088165949 -0.03556468 0.052325926 -12.477831 0 1253500 -12.477832 -12.477832 0.049596866 0.011314197 0.054411064 0.083065336 -12.477832 0 1253600 -12.477832 -12.477832 -0.00025852106 0.021896587 -0.0030168738 -0.019655277 -12.477832 0 1253700 -12.477832 -12.477832 2.1348846e-05 6.6188309e-05 0.00010420501 -0.00010634678 -12.477832 0 1253800 -12.477832 -12.477832 -1.2955741e-06 -3.558603e-05 -1.8672508e-05 5.0371815e-05 -12.477832 0 1253894 -12.477832 -12.477832 -2.8243463e-08 -3.8550526e-08 -3.5404269e-08 -1.0775595e-08 -12.477832 0 Loop time of 1.62002 on 1 procs for 641 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 = -12.4771446344 -12.4778317395 -12.4778317395 Force two-norm initial, final = 0.107335 2.47084e-10 Force max component initial, final = 0.104904 1.26425e-10 Final line search alpha, max atom move = 1 1.26425e-10 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.523 | 1.523 | 1.523 | 0.0 | 94.01 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 1.14 Comm | 0.018195 | 0.018195 | 0.018195 | 0.0 | 1.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.04 Other | | 0.05953 | | | 3.67 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1253894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253894 -12.484778 -12.484778 -11.294274 0.86011708 -1.7559942 -32.986945 -12.484778 0 1253900 -12.485272 -12.485272 -4.631404 -4.4869727 -4.0795173 -5.3277221 -12.485272 0 1254000 -12.485519 -12.485519 0.054104775 -0.042533827 0.41149461 -0.20664646 -12.485519 0 1254100 -12.485522 -12.485522 -0.068895933 -0.22553888 -0.071502205 0.090353283 -12.485522 0 1254200 -12.485522 -12.485522 0.0020809626 0.003233188 0.0015866916 0.0014230083 -12.485522 0 1254300 -12.485522 -12.485522 0.00021181396 -9.7031432e-05 0.00066264204 6.9831269e-05 -12.485522 0 1254400 -12.485522 -12.485522 -1.2131835e-05 -0.00052927912 7.415763e-05 0.00041872599 -12.485522 0 1254500 -12.485522 -12.485522 1.4781851e-07 1.2790864e-06 7.5942594e-08 -9.1157349e-07 -12.485522 0 1254600 -12.485522 -12.485522 -5.2355106e-08 -5.7077905e-08 -5.0606094e-08 -4.9381321e-08 -12.485522 0 1254700 -12.485522 -12.485522 4.7457559e-08 6.054e-08 1.8050286e-08 6.378239e-08 -12.485522 0 1254800 -12.485522 -12.485522 4.5688427e-09 1.0058127e-08 -1.2387513e-10 3.7722761e-09 -12.485522 0 1254900 -12.485522 -12.485522 4.8991715e-10 4.4660595e-09 -1.9824273e-09 -1.0138808e-09 -12.485522 0 1254991 -12.485522 -12.485522 3.6018173e-10 8.8886907e-11 4.5201553e-10 5.3964276e-10 -12.485522 0 Loop time of 3.28227 on 1 procs for 1097 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 = -12.4847777963 -12.4855224997 -12.4855224997 Force two-norm initial, final = 0.110507 2.47461e-12 Force max component initial, final = 0.10819 1.76998e-12 Final line search alpha, max atom move = 1 1.76998e-12 Iterations, force evaluations = 1097 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.082 | 3.082 | 3.082 | 0.0 | 93.90 Neigh | 0.032778 | 0.032778 | 0.032778 | 0.0 | 1.00 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 0.85 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.03 Other | | 0.1382 | | | 4.21 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1254991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254991 -12.492355 -12.492355 -10.61983 1.2499968 -1.6352914 -31.474195 -12.492355 0 1255000 -12.492814 -12.492814 -2.7696447 -1.0359646 -0.93687489 -6.3360947 -12.492814 0 1255100 -12.493037 -12.493037 -0.60818387 -0.65537357 -0.24995487 -0.91922317 -12.493037 0 1255200 -12.49304 -12.49304 0.00071702141 -0.0092582588 0.013660686 -0.0022513634 -12.49304 0 1255300 -12.49304 -12.49304 0.010598364 0.025021369 0.003822813 0.0029509097 -12.49304 0 1255400 -12.49304 -12.49304 -0.0020287602 0.00066196792 -0.0020029114 -0.0047453371 -12.49304 0 1255500 -12.49304 -12.49304 -0.00094671311 -0.00040193778 -0.0029274905 0.00048928899 -12.49304 0 1255600 -12.49304 -12.49304 0.00027057298 -0.00039041416 0.0024313947 -0.0012292615 -12.49304 0 1255700 -12.49304 -12.49304 0.0010848699 0.0011061465 0.0010743312 0.0010741318 -12.49304 0 1255765 -12.49304 -12.49304 0.0012167527 0.0011940048 0.0014341361 0.0010221171 -12.49304 0 Loop time of 1.79667 on 1 procs for 774 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 = -12.4923546146 -12.4930404363 -12.4930404363 Force two-norm initial, final = 0.105479 6.98157e-06 Force max component initial, final = 0.103179 4.69964e-06 Final line search alpha, max atom move = 1 4.69964e-06 Iterations, force evaluations = 774 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6439 | 1.6439 | 1.6439 | 0.0 | 91.50 Neigh | 0.068991 | 0.068991 | 0.068991 | 0.0 | 3.84 Comm | 0.020209 | 0.020209 | 0.020209 | 0.0 | 1.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Other | | 0.06259 | | | 3.48 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1255765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255765 -12.498998 -12.498998 -9.4354379 -0.59477385 -0.9998805 -26.711659 -12.498998 0 1255800 -12.499452 -12.499452 1.1770691 1.2532957 1.3650301 0.91288152 -12.499452 0 1255900 -12.49949 -12.49949 -0.012111917 -0.29393574 0.21846819 0.039131794 -12.49949 0 1256000 -12.49949 -12.49949 -0.0037037174 -0.0078275075 0.0043514594 -0.0076351042 -12.49949 0 1256100 -12.49949 -12.49949 0.00074553055 -2.231851e-05 0.0012157586 0.0010431515 -12.49949 0 1256200 -12.49949 -12.49949 6.3184575e-05 -0.00012450452 5.1585416e-05 0.00026247283 -12.49949 0 1256300 -12.49949 -12.49949 -6.9989065e-06 -5.8907413e-06 -1.517643e-06 -1.3588335e-05 -12.49949 0 1256400 -12.49949 -12.49949 1.9519142e-07 2.3567146e-07 2.7920515e-07 7.0697648e-08 -12.49949 0 1256440 -12.49949 -12.49949 -9.3673919e-09 -5.7414232e-08 -2.7102353e-08 5.6414409e-08 -12.49949 0 Loop time of 1.38351 on 1 procs for 675 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 = -12.4989982705 -12.4994903852 -12.4994903852 Force two-norm initial, final = 0.0894159 4.03027e-10 Force max component initial, final = 0.0875283 1.88046e-10 Final line search alpha, max atom move = 1 1.88046e-10 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 93.73 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 1.07 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 1.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.05 Other | | 0.05326 | | | 3.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1256440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256440 -12.503468 -12.503468 -6.3515774 -0.86235471 -0.78741434 -17.404963 -12.503468 0 1256500 -12.50366 -12.50366 -0.33966651 -0.54650152 -0.60872929 0.13623128 -12.50366 0 1256600 -12.503673 -12.503673 0.080079761 0.075012787 0.052720075 0.11250642 -12.503673 0 1256700 -12.503673 -12.503673 0.0354867 0.022999781 0.046404761 0.03705556 -12.503673 0 1256800 -12.503673 -12.503673 -0.00056338755 0.0005749098 -0.0051176855 0.0028526131 -12.503673 0 1256900 -12.503673 -12.503673 -5.4032393e-05 1.6783291e-05 -5.3400717e-05 -0.00012547975 -12.503673 0 1256973 -12.503673 -12.503673 4.6225396e-06 -6.009925e-07 2.3337379e-06 1.2134873e-05 -12.503673 0 Loop time of 1.14525 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 = -12.5034679659 -12.5036729198 -12.5036729198 Force two-norm initial, final = 0.0583384 5.87931e-08 Force max component initial, final = 0.0570114 3.97504e-08 Final line search alpha, max atom move = 1 3.97504e-08 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 94.18 Neigh | 0.0087171 | 0.0087171 | 0.0087171 | 0.0 | 0.76 Comm | 0.013714 | 0.013714 | 0.013714 | 0.0 | 1.20 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.05 Other | | 0.04355 | | | 3.80 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1256973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256973 -12.504685 -12.504685 -1.1863993 -1.0825244 1.5188834 -3.9955568 -12.504685 0 1257000 -12.504694 -12.504694 -0.024526637 -0.049720217 -0.27569677 0.25183708 -12.504694 0 1257100 -12.504695 -12.504695 -0.10949778 -0.033941042 0.030034296 -0.32458659 -12.504695 0 1257200 -12.504695 -12.504695 0.011475039 0.003043315 0.0095811016 0.021800699 -12.504695 0 1257300 -12.504695 -12.504695 0.004556573 0.016723411 0.0090555674 -0.012109259 -12.504695 0 1257400 -12.504695 -12.504695 0.00029876514 -8.0808964e-05 -6.3781308e-06 0.00098348251 -12.504695 0 1257500 -12.504695 -12.504695 1.2762902e-06 3.140069e-06 1.1543527e-05 -1.0854725e-05 -12.504695 0 1257570 -12.504695 -12.504695 7.7385853e-09 8.651148e-08 -5.0416296e-08 -1.2879428e-08 -12.504695 0 Loop time of 1.22784 on 1 procs for 597 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 = -12.5046849043 -12.5046953012 -12.5046953012 Force two-norm initial, final = 0.0146911 3.47804e-10 Force max component initial, final = 0.0130847 2.83301e-10 Final line search alpha, max atom move = 1 2.83301e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 94.67 Neigh | 0.0033953 | 0.0033953 | 0.0033953 | 0.0 | 0.28 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 1.22 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.04637 | | | 3.78 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257570 -12.502412 -12.502412 3.4353577 -2.8354006 2.8041951 10.337279 -12.502412 0 1257600 -12.502476 -12.502476 -0.11661333 0.21036775 -0.13892945 -0.42127828 -12.502476 0 1257700 -12.50248 -12.50248 -0.021249564 -0.016306188 -0.048024523 0.00058202012 -12.50248 0 1257800 -12.50248 -12.50248 -0.0058068105 0.0041737154 5.9023538e-06 -0.021600049 -12.50248 0 1257900 -12.50248 -12.50248 -2.62925e-05 -0.00016052652 4.7567049e-05 3.4081972e-05 -12.50248 0 1257925 -12.50248 -12.50248 -1.2704901e-08 4.1312538e-08 -2.874258e-07 2.0799856e-07 -12.50248 0 Loop time of 0.77149 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5024119757 -12.5024796418 -12.5024796418 Force two-norm initial, final = 0.0369675 1.32544e-07 Force max component initial, final = 0.0338513 2.47063e-08 Final line search alpha, max atom move = 0.5 1.23531e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72838 | 0.72838 | 0.72838 | 0.0 | 94.41 Neigh | 0.0038753 | 0.0038753 | 0.0038753 | 0.0 | 0.50 Comm | 0.0091887 | 0.0091887 | 0.0091887 | 0.0 | 1.19 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.05 Other | | 0.02962 | | | 3.84 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1257925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257925 -12.497424 -12.497424 7.6099566 -3.5079746 3.8527617 22.485083 -12.497424 0 1258000 -12.49772 -12.49772 -0.064581851 -0.12857641 -0.046225049 -0.018944095 -12.49772 0 1258100 -12.497723 -12.497723 -0.12796426 -0.13715393 -0.092887341 -0.15385151 -12.497723 0 1258200 -12.497724 -12.497724 -0.0023468072 0.15912472 0.084467387 -0.25063253 -12.497724 0 1258300 -12.497725 -12.497725 0.15011826 0.19415184 0.61391211 -0.35770916 -12.497725 0 1258400 -12.497725 -12.497725 0.018429227 0.033298544 0.046059995 -0.024070857 -12.497725 0 1258500 -12.497725 -12.497725 0.0016265366 0.0057588825 0.0023429795 -0.003222252 -12.497725 0 1258600 -12.497725 -12.497725 0.00029333602 0.00068633469 0.0012174709 -0.0010237975 -12.497725 0 1258614 -12.497725 -12.497725 1.3782347e-05 0.00011129145 6.259558e-05 -0.00013253999 -12.497725 0 Loop time of 1.38604 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4974241302 -12.4977249587 -12.4977249587 Force two-norm initial, final = 0.0771281 8.76863e-07 Force max component initial, final = 0.0736402 4.34049e-07 Final line search alpha, max atom move = 1 4.34049e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 94.10 Neigh | 0.010341 | 0.010341 | 0.010341 | 0.0 | 0.75 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 1.23 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.05 Other | | 0.05366 | | | 3.87 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1258614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258614 -12.491022 -12.491022 10.154414 -3.887802 4.3439611 30.007083 -12.491022 0 1258700 -12.491521 -12.491521 1.3113818 1.4743191 0.027543899 2.4322824 -12.491521 0 1258800 -12.491532 -12.491532 0.056423199 0.074402099 0.019747422 0.075120077 -12.491532 0 1258900 -12.491535 -12.491535 0.0014181927 0.06572313 -0.0070530997 -0.054415452 -12.491535 0 1259000 -12.491535 -12.491535 0.0010189556 0.00037473105 0.00082826816 0.0018538676 -12.491535 0 1259100 -12.491535 -12.491535 -1.2788022e-05 -8.2718244e-06 1.8445385e-05 -4.8537628e-05 -12.491535 0 1259153 -12.491535 -12.491535 -1.8141525e-05 -2.8682714e-05 -1.2567781e-05 -1.3174078e-05 -12.491535 0 Loop time of 1.29944 on 1 procs for 539 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 = -12.4910216171 -12.4915347276 -12.4915347276 Force two-norm initial, final = 0.102169 1.1141e-07 Force max component initial, final = 0.0983005 9.40088e-08 Final line search alpha, max atom move = 1 9.40088e-08 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 93.19 Neigh | 0.024401 | 0.024401 | 0.024401 | 0.0 | 1.88 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 1.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.04 Other | | 0.04428 | | | 3.41 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1259153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259153 -12.484341 -12.484341 11.364483 -3.140054 4.3343643 32.899139 -12.484341 0 1259200 -12.484919 -12.484919 -0.84995739 -1.3446871 -0.69162901 -0.51355609 -12.484919 0 1259300 -12.484941 -12.484941 0.3334832 0.14985397 0.6310854 0.21951022 -12.484941 0 1259400 -12.484941 -12.484941 -0.026324992 -0.037664221 -0.037112197 -0.0041985561 -12.484941 0 1259500 -12.484941 -12.484941 0.063364512 0.04774905 0.057474051 0.084870436 -12.484941 0 1259600 -12.484941 -12.484941 0.018163322 0.0072533141 0.0152329 0.032003754 -12.484941 0 1259700 -12.484941 -12.484941 -0.00054781415 0.0024264314 -0.0027376345 -0.0013322393 -12.484941 0 1259800 -12.484941 -12.484941 -3.0955312e-05 -9.365141e-05 4.5855035e-05 -4.5069562e-05 -12.484941 0 1259857 -12.484941 -12.484941 3.3611803e-06 -4.6416059e-05 8.7542519e-05 -3.104292e-05 -12.484941 0 Loop time of 1.50392 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4843413841 -12.4849411898 -12.4849411898 Force two-norm initial, final = 0.111421 3.50847e-07 Force max component initial, final = 0.107812 2.86974e-07 Final line search alpha, max atom move = 1 2.86974e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 94.03 Neigh | 0.012504 | 0.012504 | 0.012504 | 0.0 | 0.83 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 1.22 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.05799 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1259857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259857 -12.478042 -12.478042 10.682616 -3.8624349 3.9706648 31.939618 -12.478042 0 1259900 -12.478569 -12.478569 0.27631634 0.29017665 0.30482373 0.23394864 -12.478569 0 1260000 -12.478596 -12.478596 -0.058605921 0.019303779 -0.06131125 -0.13381029 -12.478596 0 1260100 -12.478598 -12.478598 0.11488658 0.056642402 0.082572464 0.20544486 -12.478598 0 1260200 -12.478598 -12.478598 0.15481886 0.17352501 0.075255421 0.21567616 -12.478598 0 1260300 -12.4786 -12.4786 -0.071623336 -0.046505131 -0.091798842 -0.076566033 -12.4786 0 1260400 -12.4786 -12.4786 0.029150085 0.031615558 0.024519026 0.031315671 -12.4786 0 1260500 -12.4786 -12.4786 -0.018433165 -0.0093898614 -0.029692263 -0.016217371 -12.4786 0 1260600 -12.4786 -12.4786 0.0019889865 -0.0053360347 0.0095292686 0.0017737257 -12.4786 0 1260700 -12.4786 -12.4786 0.0041062503 0.0053603403 0.0027417449 0.0042166657 -12.4786 0 1260800 -12.4786 -12.4786 0.0017031861 0.0023481511 -0.00036251597 0.0031239231 -12.4786 0 1260900 -12.4786 -12.4786 6.3329419e-05 -0.0026415318 0.0026139418 0.00021757831 -12.4786 0 1260977 -12.4786 -12.4786 0.00047343411 0.00083386118 0.00092495841 -0.00033851726 -12.4786 0 Loop time of 2.3533 on 1 procs for 1120 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 = -12.478041892 -12.4785997416 -12.4785997416 Force two-norm initial, final = 0.108348 4.27497e-06 Force max component initial, final = 0.104709 3.03331e-06 Final line search alpha, max atom move = 1 3.03331e-06 Iterations, force evaluations = 1120 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2231 | 2.2231 | 2.2231 | 0.0 | 94.47 Neigh | 0.0091619 | 0.0091619 | 0.0091619 | 0.0 | 0.39 Comm | 0.028075 | 0.028075 | 0.028075 | 0.0 | 1.19 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.05 Other | | 0.09162 | | | 3.89 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1260977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260977 -12.472464 -12.472464 9.5970627 -4.0368156 3.9731317 28.854872 -12.472464 0 1261000 -12.472873 -12.472873 0.81535333 -3.8910235 -1.5552745 7.892358 -12.472873 0 1261100 -12.472914 -12.472914 -0.075208295 -0.067987231 0.092805269 -0.25044292 -12.472914 0 1261200 -12.472916 -12.472916 -0.037436159 0.0074211161 -0.052216412 -0.067513182 -12.472916 0 1261300 -12.472917 -12.472917 -0.061325789 -0.1785109 0.010321876 -0.01578834 -12.472917 0 1261400 -12.472917 -12.472917 -0.0007652007 0.043379103 -0.072660133 0.026985427 -12.472917 0 1261500 -12.472917 -12.472917 -0.042344004 -0.010926058 -0.0792387 -0.036867255 -12.472917 0 1261600 -12.472917 -12.472917 -0.0090201797 -0.012302955 -0.0041137815 -0.010643802 -12.472917 0 1261700 -12.472917 -12.472917 -0.0002618251 0.00084728377 -0.0071771198 0.0055443608 -12.472917 0 1261800 -12.472917 -12.472917 -0.0016009554 6.9550593e-05 -0.0020889653 -0.0027834517 -12.472917 0 1261900 -12.472917 -12.472917 0.00025565887 0.0004253076 0.00027482446 6.6844566e-05 -12.472917 0 1262000 -12.472917 -12.472917 -5.7288692e-07 -4.0933606e-06 -1.3183211e-05 1.5557911e-05 -12.472917 0 1262034 -12.472917 -12.472917 2.9527643e-10 1.0218753e-08 -7.1805728e-08 6.2472804e-08 -12.472917 0 Loop time of 2.45671 on 1 procs for 1057 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.472463563 -12.4729171052 -12.4729171052 Force two-norm initial, final = 0.0982657 6.68438e-09 Force max component initial, final = 0.0946323 1.29741e-09 Final line search alpha, max atom move = 0.5 6.48706e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3019 | 2.3019 | 2.3019 | 0.0 | 93.70 Neigh | 0.046623 | 0.046623 | 0.046623 | 0.0 | 1.90 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 1.04 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.04 Other | | 0.08126 | | | 3.31 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1262034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262034 -12.46783 -12.46783 8.4180883 -2.6235571 3.2519599 24.625862 -12.46783 0 1262100 -12.468156 -12.468156 0.10927983 0.43384618 -0.42232904 0.31632235 -12.468156 0 1262200 -12.468161 -12.468161 -0.1208948 -0.086294844 -0.16317663 -0.11321292 -12.468161 0 1262300 -12.468161 -12.468161 0.025657613 0.029767227 0.020884915 0.026320695 -12.468161 0 1262400 -12.468161 -12.468161 0.00050750784 -0.0057075549 0.007465322 -0.00023524358 -12.468161 0 1262500 -12.468161 -12.468161 0.00015597523 0.00041581826 -0.00018160877 0.00023371619 -12.468161 0 1262600 -12.468161 -12.468161 0.00019475645 0.00016521387 0.00025628804 0.00016276744 -12.468161 0 1262644 -12.468161 -12.468161 -1.8829791e-05 -1.0706968e-05 -2.3878413e-05 -2.1903992e-05 -12.468161 0 Loop time of 1.37069 on 1 procs for 610 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 = -12.4678302959 -12.4681614014 -12.4681614014 Force two-norm initial, final = 0.0834818 1.29747e-07 Force max component initial, final = 0.0807916 7.83612e-08 Final line search alpha, max atom move = 1 7.83612e-08 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 94.81 Neigh | 0.008647 | 0.008647 | 0.008647 | 0.0 | 0.63 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 1.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.04 Other | | 0.0469 | | | 3.42 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 21 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 : 1262644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262644 -12.464179 -12.464179 7.0768061 -1.8668227 2.6230666 20.474174 -12.464179 0 1262700 -12.464391 -12.464391 -1.9421895 -2.9501666 -1.6962321 -1.1801699 -12.464391 0 1262800 -12.4644 -12.4644 0.016023101 0.013879741 -0.030709394 0.064898955 -12.4644 0 1262900 -12.4644 -12.4644 0.0044661426 0.0091053244 -0.0094510045 0.013744108 -12.4644 0 1263000 -12.4644 -12.4644 0.011393219 0.007753945 0.010940122 0.015485589 -12.4644 0 1263100 -12.4644 -12.4644 -0.00041970612 -0.00044500902 -0.00032276287 -0.00049134649 -12.4644 0 1263200 -12.4644 -12.4644 0.00021078866 0.00029652208 0.0004437868 -0.00010794289 -12.4644 0 1263300 -12.4644 -12.4644 -7.3922296e-05 -6.7565985e-05 -0.00021829511 6.4094203e-05 -12.4644 0 1263350 -12.4644 -12.4644 -1.4502653e-07 -6.0497275e-07 2.1436828e-07 -4.4475123e-08 -12.4644 0 Loop time of 1.60768 on 1 procs for 706 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4641787099 -12.4643996688 -12.4643996688 Force two-norm initial, final = 0.069191 7.52497e-08 Force max component initial, final = 0.0671924 1.69667e-08 Final line search alpha, max atom move = 0.5 8.48333e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 95.15 Neigh | 0.004565 | 0.004565 | 0.004565 | 0.0 | 0.28 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 1.08 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.04 Other | | 0.05524 | | | 3.44 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1263350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263350 -12.461535 -12.461535 5.3323833 -1.7101346 2.4870667 15.220218 -12.461535 0 1263400 -12.461653 -12.461653 -0.5430323 -1.3113161 0.078969769 -0.39675056 -12.461653 0 1263500 -12.461657 -12.461657 0.038342805 0.041702577 0.023367186 0.049958651 -12.461657 0 1263600 -12.461657 -12.461657 0.0058932442 0.0057653758 0.0061205882 0.0057937687 -12.461657 0 1263700 -12.461657 -12.461657 0.00043515813 0.00048125821 0.00043953202 0.00038468416 -12.461657 0 1263752 -12.461657 -12.461657 0.00011838584 -3.1451552e-05 0.00024739017 0.0001392189 -12.461657 0 Loop time of 0.816333 on 1 procs for 402 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 = -12.4615347523 -12.4616568464 -12.4616568464 Force two-norm initial, final = 0.0517706 1.37677e-06 Force max component initial, final = 0.0499636 8.12256e-07 Final line search alpha, max atom move = 1 8.12256e-07 Iterations, force evaluations = 402 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76932 | 0.76932 | 0.76932 | 0.0 | 94.24 Neigh | 0.0051517 | 0.0051517 | 0.0051517 | 0.0 | 0.63 Comm | 0.0098946 | 0.0098946 | 0.0098946 | 0.0 | 1.21 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.05 Other | | 0.03148 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1263752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263752 -12.459881 -12.459881 2.2439657 -1.6145254 0.37706133 7.9693611 -12.459881 0 1263800 -12.459921 -12.459921 0.0062171765 0.035438812 0.035172456 -0.051959739 -12.459921 0 1263900 -12.459922 -12.459922 0.00055672718 -0.0058487583 -0.00043766353 0.0079566034 -12.459922 0 1264000 -12.459922 -12.459922 -0.00016432124 -0.0010132635 0.00019068477 0.00032961499 -12.459922 0 1264100 -12.459922 -12.459922 -2.9510626e-05 0.00019214499 -4.7742419e-05 -0.00023293445 -12.459922 0 1264110 -12.459922 -12.459922 6.7884589e-07 3.6670376e-05 3.3032464e-05 -6.7666302e-05 -12.459922 0 Loop time of 0.735045 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4598814342 -12.4599220203 -12.4599220203 Force two-norm initial, final = 0.0272953 5.4175e-07 Force max component initial, final = 0.0261666 2.22173e-07 Final line search alpha, max atom move = 0.5 1.11086e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69475 | 0.69475 | 0.69475 | 0.0 | 94.52 Neigh | 0.0025804 | 0.0025804 | 0.0025804 | 0.0 | 0.35 Comm | 0.0087764 | 0.0087764 | 0.0087764 | 0.0 | 1.19 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.05 Other | | 0.02847 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1264110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264110 -12.459171 -12.459171 1.2479471 -0.46536125 0.37957409 3.8296285 -12.459171 0 1264200 -12.459179 -12.459179 0.064188331 0.11445859 0.005614699 0.072491701 -12.459179 0 1264300 -12.459179 -12.459179 0.019039531 0.037854569 -0.0090641099 0.028328134 -12.459179 0 1264400 -12.459179 -12.459179 0.0090357887 0.0045468756 0.014816738 0.0077437522 -12.459179 0 1264500 -12.459179 -12.459179 0.00036477021 -0.0056807058 0.0051550926 0.0016199239 -12.459179 0 1264600 -12.459179 -12.459179 -0.00017408288 0.00011733802 -0.00049255801 -0.00014702865 -12.459179 0 1264700 -12.459179 -12.459179 0.00021274565 6.7841895e-05 0.00033805822 0.00023233684 -12.459179 0 1264800 -12.459179 -12.459179 -6.7145572e-06 1.0314943e-05 -2.2386247e-05 -8.0723674e-06 -12.459179 0 1264816 -12.459179 -12.459179 2.2192141e-09 7.553469e-09 2.9440378e-08 -3.0336204e-08 -12.459179 0 Loop time of 1.48939 on 1 procs for 706 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4591707635 -12.4591792648 -12.4591792648 Force two-norm initial, final = 0.0129604 3.42517e-09 Force max component initial, final = 0.0125755 5.69897e-10 Final line search alpha, max atom move = 0.5 2.84948e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 94.22 Neigh | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.10 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 1.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.06703 | | | 4.50 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1264816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264816 -12.459409 -12.459409 -0.38417708 0.1807214 -0.13671258 -1.1965401 -12.459409 0 1264900 -12.459409 -12.459409 0.0039948071 0.0039578454 0.0029710528 0.0050555231 -12.459409 0 1265000 -12.459409 -12.459409 8.2404847e-05 0.00055780584 0.00012804945 -0.00043864074 -12.459409 0 1265100 -12.459409 -12.459409 -3.9717141e-05 -5.513078e-05 -3.4249247e-05 -2.9771396e-05 -12.459409 0 1265132 -12.459409 -12.459409 4.3195992e-07 1.7476001e-05 -4.8808401e-06 -1.1299281e-05 -12.459409 0 Loop time of 0.632882 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4594086101 -12.4594094473 -12.4594094473 Force two-norm initial, final = 0.00406987 7.1088e-08 Force max component initial, final = 0.00392932 5.73884e-08 Final line search alpha, max atom move = 1 5.73884e-08 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60055 | 0.60055 | 0.60055 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074542 | 0.0074542 | 0.0074542 | 0.0 | 1.18 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.05 Other | | 0.02449 | | | 3.87 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265132 -12.460591 -12.460591 -1.9729767 0.80317019 -0.63841678 -6.0836835 -12.460591 0 1265200 -12.460612 -12.460612 0.081474885 0.21748665 0.041095436 -0.014157427 -12.460612 0 1265300 -12.460613 -12.460613 -0.1232674 0.12262084 -0.15844713 -0.33397592 -12.460613 0 1265400 -12.460613 -12.460613 0.015498585 0.063165189 0.041939091 -0.058608524 -12.460613 0 1265500 -12.460614 -12.460614 -0.0070807801 -0.020170472 -0.0088857351 0.0078138672 -12.460614 0 1265600 -12.460614 -12.460614 -0.010137215 -0.0012915998 -0.01808774 -0.011032306 -12.460614 0 1265700 -12.460614 -12.460614 0.00067238715 -0.0050155431 0.0044557583 0.0025769463 -12.460614 0 1265800 -12.460614 -12.460614 6.0709608e-05 0.0020166872 -0.0010952112 -0.00073934714 -12.460614 0 1265887 -12.460614 -12.460614 -1.4979075e-05 2.4692275e-05 4.5343802e-05 -0.0001149733 -12.460614 0 Loop time of 1.81525 on 1 procs for 755 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 = -12.4605913604 -12.4606135182 -12.4606135182 Force two-norm initial, final = 0.0206242 6.1226e-07 Force max component initial, final = 0.0199779 3.77555e-07 Final line search alpha, max atom move = 1 3.77555e-07 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7162 | 1.7162 | 1.7162 | 0.0 | 94.54 Neigh | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 0.13 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 1.89 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.04 Other | | 0.06144 | | | 3.38 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1265887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265887 -12.462724 -12.462724 -3.5144751 1.3921051 -1.1310756 -10.804455 -12.462724 0 1265900 -12.462783 -12.462783 0.28281959 -0.17058272 0.37756893 0.64147257 -12.462783 0 1266000 -12.462795 -12.462795 -0.08533529 -0.096515353 -0.10565659 -0.053833927 -12.462795 0 1266100 -12.462796 -12.462796 -0.041475006 -0.034675924 -0.040264578 -0.049484516 -12.462796 0 1266200 -12.462796 -12.462796 -0.022990748 -0.022605439 -0.017854508 -0.028512299 -12.462796 0 1266300 -12.462796 -12.462796 0.0013312611 7.1402569e-05 0.0031935101 0.00072887067 -12.462796 0 1266400 -12.462796 -12.462796 -0.00036637562 0.00068331003 0.00049458881 -0.0022770257 -12.462796 0 1266500 -12.462796 -12.462796 2.0422686e-06 0.00014252153 -0.00026156361 0.00012516889 -12.462796 0 1266507 -12.462796 -12.462796 5.0784016e-05 -0.00016870235 0.00022672689 9.4327502e-05 -12.462796 0 Loop time of 1.34726 on 1 procs for 620 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 = -12.462724438 -12.4627957528 -12.4627957528 Force two-norm initial, final = 0.0366132 9.79675e-07 Force max component initial, final = 0.0354771 7.44369e-07 Final line search alpha, max atom move = 1 7.44369e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 94.58 Neigh | 0.003947 | 0.003947 | 0.003947 | 0.0 | 0.29 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 1.26 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.05127 | | | 3.81 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1266507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266507 -12.465811 -12.465811 -4.9968116 1.9373816 -1.6181841 -15.309632 -12.465811 0 1266600 -12.465956 -12.465956 -0.0028805066 0.04278982 0.057538374 -0.10896971 -12.465956 0 1266700 -12.465957 -12.465957 -0.11299352 -0.16467852 -0.16818511 -0.0061169315 -12.465957 0 1266800 -12.465957 -12.465957 -0.018365216 -0.0020043447 -0.0081993749 -0.04489193 -12.465957 0 1266900 -12.465957 -12.465957 -0.021133762 -0.0097711712 -0.023387633 -0.030242482 -12.465957 0 1267000 -12.465957 -12.465957 -0.0035316263 -0.0050544199 -0.0029686905 -0.0025717685 -12.465957 0 1267100 -12.465957 -12.465957 -0.00080556966 -0.00036348781 -0.002028962 -2.4259139e-05 -12.465957 0 1267171 -12.465957 -12.465957 -0.00031292719 -0.00039704056 -0.00027443557 -0.00026730544 -12.465957 0 Loop time of 1.42827 on 1 procs for 664 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4658112777 -12.4659574697 -12.4659574697 Force two-norm initial, final = 0.0518708 1.84135e-06 Force max component initial, final = 0.0502625 1.30319e-06 Final line search alpha, max atom move = 1 1.30319e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3501 | 1.3501 | 1.3501 | 0.0 | 94.53 Neigh | 0.0056119 | 0.0056119 | 0.0056119 | 0.0 | 0.39 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 1.22 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.05429 | | | 3.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267171 -12.469861 -12.469861 -5.7264531 3.2649853 -1.9006871 -18.543658 -12.469861 0 1267200 -12.470066 -12.470066 -2.2572337 -2.8142321 -1.4182745 -2.5391947 -12.470066 0 1267300 -12.470085 -12.470085 0.17350303 -0.65397728 0.16139457 1.0130918 -12.470085 0 1267400 -12.47009 -12.47009 0.29608069 0.71874655 0.27454749 -0.10505196 -12.47009 0 1267500 -12.470091 -12.470091 -0.17804321 -0.27193946 -0.18227597 -0.07991421 -12.470091 0 1267600 -12.470092 -12.470092 0.00086844618 0.0024630121 0.00058831014 -0.00044598371 -12.470092 0 1267700 -12.470092 -12.470092 0.0040041575 0.0040691903 0.0029113345 0.0050319476 -12.470092 0 1267800 -12.470092 -12.470092 0.0036434088 0.0062785163 -0.0014832485 0.0061349586 -12.470092 0 1267900 -12.470092 -12.470092 -0.002203841 -0.0029706736 -0.0043767966 0.00073594731 -12.470092 0 1268000 -12.470092 -12.470092 0.00045762135 -0.00029843796 0.0003787958 0.0012925062 -12.470092 0 1268100 -12.470092 -12.470092 3.6184774e-05 3.7467333e-05 1.5567344e-05 5.5519643e-05 -12.470092 0 1268200 -12.470092 -12.470092 -2.9348616e-06 -1.8464434e-05 -2.8042227e-05 3.7702075e-05 -12.470092 0 1268230 -12.470092 -12.470092 -9.4856967e-07 -1.5110575e-05 2.3587868e-06 9.906079e-06 -12.470092 0 Loop time of 2.30241 on 1 procs for 1059 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 = -12.4698614875 -12.4700917627 -12.4700917627 Force two-norm initial, final = 0.0633361 5.99341e-08 Force max component initial, final = 0.0608668 4.95827e-08 Final line search alpha, max atom move = 1 4.95827e-08 Iterations, force evaluations = 1059 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1789 | 2.1789 | 2.1789 | 0.0 | 94.64 Neigh | 0.010001 | 0.010001 | 0.010001 | 0.0 | 0.43 Comm | 0.027777 | 0.027777 | 0.027777 | 0.0 | 1.21 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.05 Other | | 0.08449 | | | 3.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1268230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268230 -12.474852 -12.474852 -7.6767288 3.0090407 -2.8153459 -23.223881 -12.474852 0 1268300 -12.475218 -12.475218 0.24340891 -0.053325905 0.44823938 0.33531326 -12.475218 0 1268400 -12.475221 -12.475221 0.0079185729 0.055199881 -0.022819877 -0.0086242856 -12.475221 0 1268500 -12.475221 -12.475221 -0.10027251 -0.020229325 -0.19677654 -0.083811675 -12.475221 0 1268600 -12.475221 -12.475221 -0.012362541 -0.0041709017 -0.019521823 -0.013394899 -12.475221 0 1268700 -12.475221 -12.475221 0.00023243498 2.8301616e-05 0.00038700634 0.00028199697 -12.475221 0 1268800 -12.475221 -12.475221 -0.00012661786 0.0003257507 -0.0004872913 -0.00021831297 -12.475221 0 1268900 -12.475221 -12.475221 1.2866785e-06 -6.2948521e-06 8.1523988e-06 2.0024889e-06 -12.475221 0 1268946 -12.475221 -12.475221 1.4521566e-08 -3.3233658e-08 -1.2163826e-08 8.8962181e-08 -12.475221 0 Loop time of 1.66052 on 1 procs for 716 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4748521255 -12.4752214866 -12.4752214866 Force two-norm initial, final = 0.0788384 4.42998e-09 Force max component initial, final = 0.0762095 1.00798e-09 Final line search alpha, max atom move = 0.5 5.03992e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 93.72 Neigh | 0.026033 | 0.026033 | 0.026033 | 0.0 | 1.57 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 1.15 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.04 Other | | 0.05837 | | | 3.51 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1268946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268946 -12.480715 -12.480715 -9.4127558 2.0724347 -3.1169066 -27.193796 -12.480715 0 1269000 -12.481157 -12.481157 -1.3547363 0.85972705 -2.881465 -2.0424709 -12.481157 0 1269100 -12.481188 -12.481188 -0.06079049 -0.078406408 -0.041697748 -0.062267315 -12.481188 0 1269200 -12.481188 -12.481188 0.033257619 0.010191157 0.039902064 0.049679636 -12.481188 0 1269300 -12.481189 -12.481189 -0.0048766438 -0.0065311609 -0.0055906533 -0.0025081171 -12.481189 0 1269400 -12.481189 -12.481189 0.0018273745 0.0033203988 0.0019107653 0.00025095936 -12.481189 0 1269500 -12.481189 -12.481189 0.0028731784 0.0072179431 -0.0014252706 0.0028268626 -12.481189 0 1269600 -12.481189 -12.481189 0.00011698577 0.00025090207 -0.00026118401 0.00036123926 -12.481189 0 1269652 -12.481189 -12.481189 -1.2907404e-07 -4.6322838e-07 -1.1354399e-07 1.8955024e-07 -12.481189 0 Loop time of 1.47687 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4807148543 -12.4811886093 -12.4811886093 Force two-norm initial, final = 0.0916837 1.15701e-07 Force max component initial, final = 0.0892042 2.21276e-08 Final line search alpha, max atom move = 0.5 1.10638e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3866 | 1.3866 | 1.3866 | 0.0 | 93.89 Neigh | 0.01434 | 0.01434 | 0.01434 | 0.0 | 0.97 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 1.23 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.05687 | | | 3.85 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1269652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269652 -12.487177 -12.487177 -9.3684294 3.3108092 -3.4628303 -27.953267 -12.487177 0 1269700 -12.487673 -12.487673 0.30278998 -1.5989044 1.2246202 1.2826542 -12.487673 0 1269800 -12.4877 -12.4877 0.05215898 -0.12102236 0.039024639 0.23847466 -12.4877 0 1269900 -12.487701 -12.487701 -0.090214354 0.030284233 -0.17211061 -0.12881669 -12.487701 0 1270000 -12.487702 -12.487702 0.0050506945 0.13020599 -0.19682913 0.081775222 -12.487702 0 1270100 -12.487703 -12.487703 -0.0097993831 -0.038270151 0.0046604839 0.0042115178 -12.487703 0 1270200 -12.487703 -12.487703 -0.0078621458 -0.0030580061 -0.015329476 -0.0051989551 -12.487703 0 1270300 -12.487703 -12.487703 0.00078166777 -0.00028831394 0.0072756986 -0.0046423813 -12.487703 0 1270400 -12.487703 -12.487703 0.0026850229 -0.00041311921 0.0070464388 0.0014217492 -12.487703 0 1270500 -12.487703 -12.487703 -0.0017754113 -0.0018477417 -0.0014960962 -0.001982396 -12.487703 0 1270600 -12.487703 -12.487703 0.00020758235 0.00039270199 -0.00044618477 0.00067622981 -12.487703 0 1270684 -12.487703 -12.487703 -0.0001586849 -0.00020558665 9.3149687e-05 -0.00036361774 -12.487703 0 Loop time of 2.16148 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4871770681 -12.4877034017 -12.4877034017 Force two-norm initial, final = 0.094794 1.41581e-06 Force max component initial, final = 0.0916595 1.19237e-06 Final line search alpha, max atom move = 1 1.19237e-06 Iterations, force evaluations = 1032 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0337 | 2.0337 | 2.0337 | 0.0 | 94.09 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 0.74 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 1.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.08424 | | | 3.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1270684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270684 -12.493684 -12.493684 -9.5803084 2.4604229 -3.6616974 -27.539651 -12.493684 0 1270700 -12.494128 -12.494128 -4.003659 -4.4415815 -4.2020837 -3.3673117 -12.494128 0 1270800 -12.494198 -12.494198 0.04910841 0.26614062 -0.16135118 0.042535791 -12.494198 0 1270900 -12.494202 -12.494202 0.035192714 0.037986269 0.038781473 0.0288104 -12.494202 0 1271000 -12.494202 -12.494202 0.0016580841 0.033223963 0.035873917 -0.064123628 -12.494202 0 1271100 -12.494202 -12.494202 6.7348623e-05 0.00024416223 1.8631419e-05 -6.0747784e-05 -12.494202 0 1271200 -12.494202 -12.494202 7.808212e-05 -0.00014162282 -0.00043231261 0.0008081818 -12.494202 0 1271300 -12.494202 -12.494202 -6.176038e-05 3.1432091e-05 0.00019907013 -0.00041578336 -12.494202 0 1271390 -12.494202 -12.494202 5.5114665e-09 7.3841054e-07 -5.7609792e-07 -1.4577822e-07 -12.494202 0 Loop time of 1.46734 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4936836015 -12.4942018892 -12.4942018892 Force two-norm initial, final = 0.0932348 5.36734e-08 Force max component initial, final = 0.0902682 1.30935e-08 Final line search alpha, max atom move = 0.5 6.54675e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 94.06 Neigh | 0.010784 | 0.010784 | 0.010784 | 0.0 | 0.73 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 1.22 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.05759 | | | 3.93 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1271390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271390 -12.499445 -12.499445 -8.0104683 3.2163161 -3.5674822 -23.680239 -12.499445 0 1271400 -12.499718 -12.499718 5.9642355 14.890365 12.680435 -9.6780932 -12.499718 0 1271500 -12.499831 -12.499831 -0.012110602 -0.0033267634 -0.033051689 4.6645394e-05 -12.499831 0 1271600 -12.499831 -12.499831 -0.0061824624 -0.0071047773 0.0076461055 -0.019088715 -12.499831 0 1271700 -12.499831 -12.499831 -0.030987753 0.00022828048 0.023452843 -0.11664438 -12.499831 0 1271800 -12.499831 -12.499831 0.012080611 -0.017712053 0.023201837 0.03075205 -12.499831 0 1271900 -12.499831 -12.499831 0.0060347417 0.0140819 0.0044116762 -0.00038935155 -12.499831 0 1272000 -12.499831 -12.499831 0.00049070969 0.00017279412 0.00012240342 0.0011769315 -12.499831 0 1272100 -12.499831 -12.499831 3.0508272e-07 5.5852434e-05 -9.1249233e-05 3.6312047e-05 -12.499831 0 1272101 -12.499831 -12.499831 3.0508272e-07 5.5852434e-05 -9.1249233e-05 3.6312047e-05 -12.499831 0 Loop time of 1.47401 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.499445196 -12.4998310727 -12.4998310727 Force two-norm initial, final = 0.0807549 6.63233e-07 Force max component initial, final = 0.0775883 2.98911e-07 Final line search alpha, max atom move = 0.5 1.49456e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 93.91 Neigh | 0.012945 | 0.012945 | 0.012945 | 0.0 | 0.88 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 1.23 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.05785 | | | 3.92 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272101 -12.50335 -12.50335 -5.3090649 3.0648908 -3.255186 -15.736899 -12.50335 0 1272200 -12.503519 -12.503519 -0.00021035701 0.0055841375 -0.0034043941 -0.0028108145 -12.503519 0 1272300 -12.503519 -12.503519 -0.013204641 -0.004421457 -0.066105378 0.030912913 -12.503519 0 1272400 -12.503519 -12.503519 0.002127353 0.00099173944 -0.0085007882 0.013891108 -12.503519 0 1272500 -12.503519 -12.503519 0.0034222112 0.0030443579 -0.002565813 0.0097880886 -12.503519 0 1272600 -12.503519 -12.503519 0.00054657736 0.00072932616 0.0004823434 0.00042806252 -12.503519 0 1272700 -12.503519 -12.503519 0.00013967929 0.00015344275 0.00023231017 3.3284951e-05 -12.503519 0 1272800 -12.503519 -12.503519 -4.4927144e-06 -3.6261851e-06 2.8983579e-05 -3.8835537e-05 -12.503519 0 1272822 -12.503519 -12.503519 4.1523361e-07 -5.52098e-08 -2.2117158e-06 3.5126264e-06 -12.503519 0 Loop time of 1.55189 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5033503256 -12.5035194014 -12.5035194014 Force two-norm initial, final = 0.0546407 2.44605e-08 Force max component initial, final = 0.051546 1.15062e-08 Final line search alpha, max atom move = 0.5 5.75309e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 94.47 Neigh | 0.0075643 | 0.0075643 | 0.0075643 | 0.0 | 0.49 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 1.18 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.05909 | | | 3.81 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1272822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272822 -12.504342 -12.504342 -1.4742189 1.4231793 -2.1929652 -3.6528707 -12.504342 0 1272900 -12.504351 -12.504351 0.057691987 0.37119791 -0.032600395 -0.16552155 -12.504351 0 1273000 -12.504351 -12.504351 0.026250581 0.0065588866 -0.0030254937 0.075218351 -12.504351 0 1273100 -12.504351 -12.504351 -0.00051602156 -0.0015765464 0.0029629038 -0.0029344221 -12.504351 0 1273200 -12.504351 -12.504351 -0.0016609121 -0.0038109247 0.0010004796 -0.0021722911 -12.504351 0 1273300 -12.504351 -12.504351 -0.0022920985 -0.0027087234 -0.0018750839 -0.002292488 -12.504351 0 1273400 -12.504351 -12.504351 -0.0009372074 -0.0011708996 -0.0017124379 7.1715349e-05 -12.504351 0 1273500 -12.504351 -12.504351 -0.00036774864 0.00067669764 -0.0013952524 -0.0003846912 -12.504351 0 1273539 -12.504351 -12.504351 0.00069118174 0.0013947479 -0.00042862533 0.0011074226 -12.504351 0 Loop time of 1.45585 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 = -12.5043423573 -12.5043512764 -12.5043512764 Force two-norm initial, final = 0.0149142 6.01757e-06 Force max component initial, final = 0.0119626 4.5671e-06 Final line search alpha, max atom move = 1 4.5671e-06 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 94.78 Neigh | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.19 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 1.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.05538 | | | 3.80 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1273539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273539 -12.501794 -12.501794 3.9496124 1.3270249 -0.76677435 11.288587 -12.501794 0 1273600 -12.501871 -12.501871 0.010448948 0.01833728 -0.01162104 0.024630605 -12.501871 0 1273700 -12.501874 -12.501874 0.0095059425 -0.0028081696 0.0098348368 0.02149116 -12.501874 0 1273800 -12.501874 -12.501874 0.0014923579 0.0095594953 -0.0009641342 -0.0041182874 -12.501874 0 1273900 -12.501874 -12.501874 0.0069043137 0.009200704 0.0079919926 0.0035202445 -12.501874 0 1274000 -12.501874 -12.501874 0.0013615384 -0.00010435104 0.00052697667 0.0036619896 -12.501874 0 1274100 -12.501874 -12.501874 -0.00016242011 -1.8422689e-05 -0.00013217424 -0.00033666341 -12.501874 0 1274200 -12.501874 -12.501874 1.0459995e-05 4.6755996e-06 -5.1912023e-06 3.1895587e-05 -12.501874 0 1274249 -12.501874 -12.501874 -8.2841148e-09 -1.5243067e-06 1.0593629e-06 4.4009149e-07 -12.501874 0 Loop time of 1.55239 on 1 procs for 710 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 = -12.5017943616 -12.5018737816 -12.5018737816 Force two-norm initial, final = 0.0381006 7.17003e-09 Force max component initial, final = 0.0369665 4.99238e-09 Final line search alpha, max atom move = 1 4.99238e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4759 | 1.4759 | 1.4759 | 0.0 | 95.07 Neigh | 0.0040734 | 0.0040734 | 0.0040734 | 0.0 | 0.26 Comm | 0.016939 | 0.016939 | 0.016939 | 0.0 | 1.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Other | | 0.05469 | | | 3.52 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1274249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274249 -12.496209 -12.496209 9.3001844 1.1051418 1.4953574 25.300054 -12.496209 0 1274300 -12.496573 -12.496573 -0.14557784 -0.052991277 -0.41876921 0.035026957 -12.496573 0 1274400 -12.49658 -12.49658 -0.23642334 -0.58036527 0.17970295 -0.3086077 -12.49658 0 1274500 -12.496581 -12.496581 0.15645009 0.026012722 0.14892647 0.29441108 -12.496581 0 1274600 -12.496583 -12.496583 0.072158673 0.042191881 0.047633343 0.1266508 -12.496583 0 1274700 -12.496586 -12.496586 0.014923748 0.0015254634 0.041149996 0.0020957841 -12.496586 0 1274800 -12.496586 -12.496586 0.0055586293 0.011176851 0.0074149999 -0.001915963 -12.496586 0 1274900 -12.496586 -12.496586 0.003539484 -0.0023450745 0.0082363811 0.0047271456 -12.496586 0 1275000 -12.496586 -12.496586 0.00018591593 0.00025553746 0.00013703713 0.00016517318 -12.496586 0 1275100 -12.496586 -12.496586 -4.0666925e-07 2.0055952e-06 -3.3141124e-06 8.8509438e-08 -12.496586 0 1275200 -12.496586 -12.496586 -9.2275591e-10 1.33139e-08 -1.488284e-08 -1.1993282e-09 -12.496586 0 1275267 -12.496586 -12.496586 -2.0937669e-10 -4.8212852e-10 2.2540584e-10 -3.7140737e-10 -12.496586 0 Loop time of 3.50227 on 1 procs for 1018 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 = -12.4962089818 -12.4965857432 -12.4965857432 Force two-norm initial, final = 0.0848537 2.26087e-12 Force max component initial, final = 0.0828606 1.57965e-12 Final line search alpha, max atom move = 1 1.57965e-12 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2714 | 3.2714 | 3.2714 | 0.0 | 93.41 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.34 Comm | 0.073214 | 0.073214 | 0.073214 | 0.0 | 2.09 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0050039 | 0.0050039 | 0.0050039 | 0.0 | 0.14 Other | | 0.1406 | | | 4.01 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1275267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275267 -12.488902 -12.488902 11.745255 -0.89146425 1.5263859 34.600842 -12.488902 0 1275300 -12.489516 -12.489516 -0.3381489 -0.45572753 0.77701341 -1.3357326 -12.489516 0 1275400 -12.489571 -12.489571 0.1134752 0.4528027 0.05067128 -0.16304838 -12.489571 0 1275500 -12.489574 -12.489574 0.0033300614 0.098044724 0.0033506706 -0.09140521 -12.489574 0 1275600 -12.489574 -12.489574 0.026815993 0.061078701 0.023636041 -0.004266764 -12.489574 0 1275700 -12.489574 -12.489574 0.00014612433 0.00047971716 0.0011996958 -0.00124104 -12.489574 0 1275724 -12.489574 -12.489574 -4.571333e-05 -8.6942495e-05 -2.7741187e-05 -2.2456307e-05 -12.489574 0 Loop time of 1.80872 on 1 procs for 457 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4889018694 -12.4895742646 -12.4895742646 Force two-norm initial, final = 0.115882 5.8056e-07 Force max component initial, final = 0.113357 2.84985e-07 Final line search alpha, max atom move = 0.5 1.42492e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 92.81 Neigh | 0.052277 | 0.052277 | 0.052277 | 0.0 | 2.89 Comm | 0.028754 | 0.028754 | 0.028754 | 0.0 | 1.59 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.03 Other | | 0.04843 | | | 2.68 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1275724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275724 -12.481052 -12.481052 12.435913 -1.9196339 1.08816 38.139212 -12.481052 0 1275800 -12.481866 -12.481866 0.34784463 1.9630206 -0.77696015 -0.14252652 -12.481866 0 1275900 -12.481879 -12.481879 0.10583742 0.096416626 0.086419047 0.1346766 -12.481879 0 1276000 -12.481879 -12.481879 -0.039902482 0.039862356 -0.043856843 -0.11571296 -12.481879 0 1276100 -12.481879 -12.481879 0.024705963 -0.17036672 0.090613699 0.15387091 -12.481879 0 1276200 -12.481879 -12.481879 0.015565098 0.018971648 -0.00185772 0.029581366 -12.481879 0 1276300 -12.481879 -12.481879 0.0020174796 0.0021547523 0.0019805777 0.0019171089 -12.481879 0 1276400 -12.481879 -12.481879 9.7542441e-05 0.00013130387 0.00016352399 -2.2005376e-06 -12.481879 0 1276436 -12.481879 -12.481879 9.898069e-06 1.1322434e-05 9.7702135e-06 8.6015598e-06 -12.481879 0 Loop time of 1.91465 on 1 procs for 712 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4810522916 -12.4818792404 -12.4818792404 Force two-norm initial, final = 0.127858 3.20977e-07 Force max component initial, final = 0.124999 7.2678e-08 Final line search alpha, max atom move = 0.5 3.6339e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 93.95 Neigh | 0.012685 | 0.012685 | 0.012685 | 0.0 | 0.66 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 0.92 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.08476 | | | 4.43 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1276436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276436 -12.473517 -12.473517 13.368549 -1.6420569 2.303097 39.444607 -12.473517 0 1276500 -12.474345 -12.474345 0.094596186 0.99209984 1.0191394 -1.7274506 -12.474345 0 1276600 -12.474365 -12.474365 -0.20227396 -0.21466339 -0.14663952 -0.24551897 -12.474365 0 1276700 -12.474365 -12.474365 -0.051396456 -0.019580484 -0.0015816529 -0.13302723 -12.474365 0 1276800 -12.474365 -12.474365 0.018387581 0.017190605 0.020324882 0.017647257 -12.474365 0 1276900 -12.474365 -12.474365 -0.022682159 -0.017422499 -0.03479398 -0.015829997 -12.474365 0 1277000 -12.474365 -12.474365 -0.00018507507 -0.00042048502 -6.0800902e-05 -7.3939296e-05 -12.474365 0 1277047 -12.474365 -12.474365 5.335997e-06 1.2588867e-05 7.9404935e-06 -4.5213691e-06 -12.474365 0 Loop time of 2.56111 on 1 procs for 611 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 = -12.4735173613 -12.4743650699 -12.4743650699 Force two-norm initial, final = 0.132242 1.09365e-07 Force max component initial, final = 0.129336 4.13028e-08 Final line search alpha, max atom move = 1 4.13028e-08 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4132 | 2.4132 | 2.4132 | 0.0 | 94.22 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 1.05 Comm | 0.040015 | 0.040015 | 0.040015 | 0.0 | 1.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.02 Other | | 0.08026 | | | 3.13 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1277047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277047 -12.477778 -12.477778 -6.0904138 -1.223497 0.10888409 -17.156628 -12.477778 0 1277100 -12.477948 -12.477948 0.070661708 0.041632227 0.21658374 -0.046230844 -12.477948 0 1277200 -12.477955 -12.477955 -0.0065210067 -0.08283425 -0.008484359 0.071755589 -12.477955 0 1277300 -12.477955 -12.477955 0.026014978 0.025814993 -0.039082109 0.09131205 -12.477955 0 1277400 -12.477955 -12.477955 -0.062165143 0.11649776 -0.31569034 0.012697152 -12.477955 0 1277500 -12.477955 -12.477955 0.00068268819 0.00074820315 0.001644138 -0.00034427657 -12.477955 0 1277600 -12.477955 -12.477955 6.1163611e-05 -0.00039822908 0.00017255064 0.00040916928 -12.477955 0 1277672 -12.477955 -12.477955 0.00076634228 0.00097798713 0.00081242261 0.0005086171 -12.477955 0 Loop time of 1.33498 on 1 procs for 625 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4777782379 -12.4779551506 -12.4779551506 Force two-norm initial, final = 0.0574275 4.50111e-06 Force max component initial, final = 0.0562835 3.20757e-06 Final line search alpha, max atom move = 1 3.20757e-06 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 94.02 Neigh | 0.01457 | 0.01457 | 0.01457 | 0.0 | 1.09 Comm | 0.015822 | 0.015822 | 0.015822 | 0.0 | 1.19 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.05 Other | | 0.04877 | | | 3.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 23 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 : 1277672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277672 -12.470405 -12.470405 11.822739 -3.0118107 2.628622 35.851407 -12.470405 0 1277700 -12.471046 -12.471046 0.34829531 -0.61783523 2.6832968 -1.0205756 -12.471046 0 1277800 -12.471105 -12.471105 -0.016600841 -0.024528026 0.032903985 -0.058178481 -12.471105 0 1277900 -12.471106 -12.471106 0.0056372395 0.011948187 -0.12437888 0.12934241 -12.471106 0 1278000 -12.471106 -12.471106 -0.00036680723 -0.00047014526 -0.00017435696 -0.00045591948 -12.471106 0 1278100 -12.471106 -12.471106 0.00014329968 0.00024126244 0.00017238199 1.6254625e-05 -12.471106 0 1278111 -12.471106 -12.471106 0.00037901016 0.00059343972 0.00047534634 6.8244425e-05 -12.471106 0 Loop time of 0.826137 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4704047075 -12.4711059794 -12.4711059794 Force two-norm initial, final = 0.12061 2.53313e-06 Force max component initial, final = 0.117584 1.94744e-06 Final line search alpha, max atom move = 1 1.94744e-06 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76971 | 0.76971 | 0.76971 | 0.0 | 93.17 Neigh | 0.012883 | 0.012883 | 0.012883 | 0.0 | 1.56 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 1.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.05 Other | | 0.03203 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1278111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278111 -12.46454 -12.46454 10.107731 -3.5764945 2.01831 31.881379 -12.46454 0 1278200 -12.465078 -12.465078 -0.063982512 -0.13991254 -0.04592514 -0.0061098574 -12.465078 0 1278300 -12.465082 -12.465082 0.054074002 0.040539011 0.082510335 0.039172658 -12.465082 0 1278400 -12.465082 -12.465082 -0.0044979851 -1.9825946e-05 -0.0066107444 -0.0068633849 -12.465082 0 1278500 -12.465082 -12.465082 -0.00086855641 0.00065407561 -0.0038729249 0.00061318004 -12.465082 0 1278600 -12.465082 -12.465082 0.00013016391 0.00011085158 6.3943555e-05 0.00021569658 -12.465082 0 1278629 -12.465082 -12.465082 -5.395244e-05 -0.00014133626 -2.0152114e-05 -3.689473e-07 -12.465082 0 Loop time of 1.09772 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4645397244 -12.4650824385 -12.4650824385 Force two-norm initial, final = 0.107467 4.7579e-07 Force max component initial, final = 0.104612 4.63982e-07 Final line search alpha, max atom move = 1 4.63982e-07 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 93.97 Neigh | 0.010075 | 0.010075 | 0.010075 | 0.0 | 0.92 Comm | 0.013434 | 0.013434 | 0.013434 | 0.0 | 1.22 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.04204 | | | 3.83 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1278629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278629 -12.459619 -12.459619 9.5043532 -2.1767173 2.4158494 28.273928 -12.459619 0 1278700 -12.460027 -12.460027 -0.31300803 -0.84569556 -0.55264474 0.45931621 -12.460027 0 1278800 -12.460032 -12.460032 0.00020291073 0.0085604956 -0.061840951 0.053889187 -12.460032 0 1278900 -12.460034 -12.460034 -0.0046728003 -0.00059553919 -0.053567572 0.04014471 -12.460034 0 1279000 -12.460035 -12.460035 0.00085001369 0.0018092736 0.0024811285 -0.001740361 -12.460035 0 1279100 -12.460035 -12.460035 -4.4819333e-05 -0.00023946298 -9.593435e-05 0.00020093934 -12.460035 0 1279200 -12.460035 -12.460035 -0.00062063483 -0.00044042943 -0.00085853058 -0.00056294449 -12.460035 0 1279300 -12.460035 -12.460035 -4.0631246e-07 8.8391703e-07 1.5580019e-06 -3.6608563e-06 -12.460035 0 1279335 -12.460035 -12.460035 -3.0072766e-09 -2.7913496e-08 1.9114045e-08 -2.2237938e-10 -12.460035 0 Loop time of 1.35214 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4596194484 -12.460034764 -12.460034764 Force two-norm initial, final = 0.09507 3.74247e-09 Force max component initial, final = 0.0928109 8.74912e-10 Final line search alpha, max atom move = 0.5 4.37456e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 94.32 Neigh | 0.0072992 | 0.0072992 | 0.0072992 | 0.0 | 0.54 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 1.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.05227 | | | 3.87 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1279335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279335 -12.455699 -12.455699 7.0877818 -2.2817025 1.4969277 22.04812 -12.455699 0 1279400 -12.455959 -12.455959 0.041682514 0.010595008 0.039223676 0.075228857 -12.455959 0 1279500 -12.455963 -12.455963 -0.014979687 -0.010287935 -0.012683197 -0.02196793 -12.455963 0 1279600 -12.455963 -12.455963 0.001905724 -0.01415199 0.013129395 0.0067397673 -12.455963 0 1279700 -12.455963 -12.455963 5.548765e-05 -0.0045149284 0.0029760019 0.0017053894 -12.455963 0 1279800 -12.455963 -12.455963 -0.00017305375 -0.00019296723 -0.00020818327 -0.00011801075 -12.455963 0 1279900 -12.455963 -12.455963 1.558268e-05 -2.866123e-05 -2.2328016e-05 9.7737286e-05 -12.455963 0 1280000 -12.455963 -12.455963 6.9299924e-05 0.00012201932 0.00013790329 -5.202283e-05 -12.455963 0 1280051 -12.455963 -12.455963 -2.4354986e-08 -1.4157538e-07 2.0765681e-07 -1.391464e-07 -12.455963 0 Loop time of 1.98 on 1 procs for 716 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4556989101 -12.4559627492 -12.4559627492 Force two-norm initial, final = 0.0742808 1.46062e-08 Force max component initial, final = 0.0724011 3.51783e-09 Final line search alpha, max atom move = 0.5 1.75891e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8647 | 1.8647 | 1.8647 | 0.0 | 94.18 Neigh | 0.00964 | 0.00964 | 0.00964 | 0.0 | 0.49 Comm | 0.033737 | 0.033737 | 0.033737 | 0.0 | 1.70 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.015022 | 0.015022 | 0.015022 | 0.0 | 0.76 Other | | 0.05676 | | | 2.87 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1280051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280051 -12.452714 -12.452714 4.6831174 -2.3154142 0.61559005 15.749176 -12.452714 0 1280100 -12.452853 -12.452853 0.074665147 -0.57470373 0.94793396 -0.14923479 -12.452853 0 1280200 -12.452858 -12.452858 -0.0031708818 -0.0034766583 -0.00042871436 -0.0056072728 -12.452858 0 1280300 -12.452858 -12.452858 0.0018271647 0.00056542931 0.0020953 0.0028207648 -12.452858 0 1280400 -12.452858 -12.452858 0.00062468753 0.0034773345 -0.001331175 -0.0002720969 -12.452858 0 1280500 -12.452858 -12.452858 -0.0030032812 -0.0043665993 -0.0050766001 0.00043335576 -12.452858 0 1280600 -12.452858 -12.452858 0.001135696 0.0015087601 0.0017996426 9.8685498e-05 -12.452858 0 1280680 -12.452858 -12.452858 7.3053451e-05 1.3192563e-05 -3.4455538e-05 0.00024042333 -12.452858 0 Loop time of 1.33471 on 1 procs for 629 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 = -12.452713587 -12.4528579781 -12.4528579781 Force two-norm initial, final = 0.0533464 8.54968e-07 Force max component initial, final = 0.0517317 7.89713e-07 Final line search alpha, max atom move = 1 7.89713e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 93.22 Neigh | 0.0051515 | 0.0051515 | 0.0051515 | 0.0 | 0.39 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 1.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.06924 | | | 5.19 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280680 -12.450673 -12.450673 3.6577484 -1.2532489 0.74224776 11.484246 -12.450673 0 1280700 -12.450738 -12.450738 1.6941873 1.7395248 0.40878412 2.934253 -12.450738 0 1280800 -12.450746 -12.450746 0.00098323494 0.029934604 -0.031909522 0.0049246229 -12.450746 0 1280900 -12.450746 -12.450746 -0.00066118669 0.00042337296 -0.0028363972 0.00042946416 -12.450746 0 1281000 -12.450746 -12.450746 -0.00057794373 -0.0015471269 -0.00080460995 0.00061790568 -12.450746 0 1281100 -12.450746 -12.450746 -0.0020661891 0.0020242263 -0.0032243286 -0.0049984651 -12.450746 0 1281200 -12.450746 -12.450746 0.0008554265 0.0014810598 0.00071874199 0.00036647767 -12.450746 0 1281300 -12.450746 -12.450746 0.00029381323 0.00039941313 -0.00066062353 0.0011426501 -12.450746 0 1281339 -12.450746 -12.450746 -0.00032264155 -0.0002247191 -0.00053662861 -0.00020657694 -12.450746 0 Loop time of 1.35775 on 1 procs for 659 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4506725855 -12.4507460501 -12.4507460501 Force two-norm initial, final = 0.0387089 2.11082e-06 Force max component initial, final = 0.0377302 1.76328e-06 Final line search alpha, max atom move = 1 1.76328e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2874 | 1.2874 | 1.2874 | 0.0 | 94.82 Neigh | 0.0042152 | 0.0042152 | 0.0042152 | 0.0 | 0.31 Comm | 0.015448 | 0.015448 | 0.015448 | 0.0 | 1.14 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.05 Other | | 0.04989 | | | 3.67 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1281339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281339 -12.449552 -12.449552 2.007637 -0.68651425 0.39760934 6.311816 -12.449552 0 1281400 -12.449573 -12.449573 0.0044352204 0.1490692 -0.19693731 0.061173763 -12.449573 0 1281500 -12.449574 -12.449574 0.085652643 0.14655204 -0.0052837684 0.11568966 -12.449574 0 1281600 -12.449574 -12.449574 -0.0018380316 -0.0050622328 0.062952662 -0.063404524 -12.449574 0 1281700 -12.449574 -12.449574 -0.00014667572 -0.00013234608 0.0070643469 -0.007372028 -12.449574 0 1281800 -12.449574 -12.449574 -0.010915397 -0.0062039095 -0.014622781 -0.011919499 -12.449574 0 1281900 -12.449574 -12.449574 -0.0012188133 -0.0030636903 -0.0016265019 0.0010337523 -12.449574 0 1281991 -12.449574 -12.449574 2.0246992e-05 -0.00011071887 -8.9973025e-06 0.00018045714 -12.449574 0 Loop time of 1.35397 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4495519272 -12.4495744783 -12.4495744783 Force two-norm initial, final = 0.0212723 1.44988e-06 Force max component initial, final = 0.02074 5.92963e-07 Final line search alpha, max atom move = 1 5.92963e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 94.66 Neigh | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.20 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 1.19 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.05 Other | | 0.05278 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1281991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281991 -12.449331 -12.449331 0.40615874 -0.117911 0.067828001 1.2685592 -12.449331 0 1282000 -12.449332 -12.449332 -0.45461678 -0.83684844 0.029292482 -0.55629439 -12.449332 0 1282100 -12.449332 -12.449332 -0.00088929892 -0.00045098213 -0.0011507668 -0.0010661478 -12.449332 0 1282200 -12.449332 -12.449332 0.00028706705 0.00018150372 0.00029110302 0.00038859441 -12.449332 0 1282300 -12.449332 -12.449332 -7.9727681e-07 -9.8868483e-07 -9.0458272e-07 -4.985629e-07 -12.449332 0 1282400 -12.449332 -12.449332 -1.318924e-07 -4.5724262e-07 -8.2565856e-08 1.4413126e-07 -12.449332 0 1282500 -12.449332 -12.449332 5.1081922e-08 6.1819931e-08 1.6156121e-07 -7.0135372e-08 -12.449332 0 1282600 -12.449332 -12.449332 -1.549004e-08 -1.2009461e-08 -4.0450522e-08 5.9898634e-09 -12.449332 0 1282698 -12.449332 -12.449332 3.9851148e-10 4.7911524e-10 3.1975421e-10 3.9666499e-10 -12.449332 0 Loop time of 1.54458 on 1 procs for 707 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4493310582 -12.449331984 -12.449331984 Force two-norm initial, final = 0.00426659 6.08852e-12 Force max component initial, final = 0.00416872 1.57449e-12 Final line search alpha, max atom move = 0.5 7.87245e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 1.11 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.05512 | | | 3.57 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282698 -12.45001 -12.45001 -1.8308045 0.41561425 -1.2488181 -4.6592095 -12.45001 0 1282700 -12.450011 -12.450011 -0.32707259 -0.3762218 -0.4510054 -0.15399057 -12.450011 0 1282800 -12.45002 -12.45002 -0.0062825838 -0.0081595428 0.010469837 -0.021158045 -12.45002 0 1282900 -12.450021 -12.450021 0.011420092 0.020705431 0.0010861768 0.012468667 -12.450021 0 1283000 -12.450021 -12.450021 -0.00012359967 3.1251331e-05 -0.00024685139 -0.00015519894 -12.450021 0 1283059 -12.450021 -12.450021 1.7889355e-06 9.7552289e-07 2.1990826e-06 2.192201e-06 -12.450021 0 Loop time of 0.804338 on 1 procs for 361 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4500101016 -12.4500205028 -12.4500205028 Force two-norm initial, final = 0.0160972 1.44475e-07 Force max component initial, final = 0.0153113 3.65316e-08 Final line search alpha, max atom move = 0.5 1.82658e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75207 | 0.75207 | 0.75207 | 0.0 | 93.50 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.09 Comm | 0.0095439 | 0.0095439 | 0.0095439 | 0.0 | 1.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.04 Other | | 0.04162 | | | 5.17 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1283059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283059 -12.451609 -12.451609 -2.6867428 0.96758714 -0.57564396 -8.4521717 -12.451609 0 1283100 -12.451648 -12.451648 0.28025086 -0.20496329 0.27068412 0.77503174 -12.451648 0 1283200 -12.45165 -12.45165 0.048456398 0.034625388 0.16318846 -0.052444649 -12.45165 0 1283300 -12.451651 -12.451651 0.10062769 0.13500357 0.077045343 0.089834146 -12.451651 0 1283400 -12.451652 -12.451652 0.031039546 -0.021789713 0.058157184 0.056751166 -12.451652 0 1283500 -12.451652 -12.451652 -0.00058326085 -0.011076095 -0.0019344836 0.011260796 -12.451652 0 1283600 -12.451652 -12.451652 0.00079190518 0.00019606774 -1.8487165e-05 0.0021981349 -12.451652 0 1283700 -12.451652 -12.451652 0.0018629408 0.0016640998 0.0022204062 0.0017043165 -12.451652 0 1283800 -12.451652 -12.451652 0.00049616 0.0014379815 0.00064615556 -0.00059565702 -12.451652 0 1283900 -12.451652 -12.451652 -2.3513427e-06 -2.4017767e-06 -9.5563475e-07 -3.6966168e-06 -12.451652 0 1284000 -12.451652 -12.451652 -1.1069315e-09 -4.6343407e-09 -4.0246979e-10 1.7160159e-09 -12.451652 0 1284083 -12.451652 -12.451652 2.6666708e-11 3.6255575e-10 -4.8404006e-11 -2.3415162e-10 -12.451652 0 Loop time of 3.18889 on 1 procs for 1024 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 = -12.4516093848 -12.451651912 -12.451651912 Force two-norm initial, final = 0.0285111 1.44231e-12 Force max component initial, final = 0.0277738 1.1912e-12 Final line search alpha, max atom move = 1 1.1912e-12 Iterations, force evaluations = 1024 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9953 | 2.9953 | 2.9953 | 0.0 | 93.93 Neigh | 0.0055261 | 0.0055261 | 0.0055261 | 0.0 | 0.17 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 0.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.03 Other | | 0.1606 | | | 5.04 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1284083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284083 -12.454128 -12.454128 -4.1770207 1.4480958 -0.88157144 -13.097587 -12.454128 0 1284100 -12.454218 -12.454218 -0.76462681 -2.191764 1.6032964 -1.7054128 -12.454218 0 1284200 -12.454232 -12.454232 0.068172144 0.037274806 -0.0091170371 0.17635866 -12.454232 0 1284300 -12.454232 -12.454232 0.049844596 0.038676935 0.048867382 0.061989469 -12.454232 0 1284400 -12.454232 -12.454232 0.022260376 -0.0066035221 -0.0026456601 0.076030311 -12.454232 0 1284500 -12.454232 -12.454232 -0.0045395195 -0.003522432 -0.0076640538 -0.0024320728 -12.454232 0 1284600 -12.454232 -12.454232 0.00060411925 0.0012542942 0.00043932624 0.00011873735 -12.454232 0 1284627 -12.454232 -12.454232 -1.4145349e-05 1.0538753e-05 -1.2236581e-05 -4.0738218e-05 -12.454232 0 Loop time of 1.4378 on 1 procs for 544 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 = -12.4541281015 -12.4542323371 -12.4542323371 Force two-norm initial, final = 0.0441604 2.76163e-07 Force max component initial, final = 0.0430334 1.3385e-07 Final line search alpha, max atom move = 1 1.3385e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 94.41 Neigh | 0.0046673 | 0.0046673 | 0.0046673 | 0.0 | 0.32 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 1.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.04 Other | | 0.0598 | | | 4.16 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1284627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284627 -12.457586 -12.457586 -5.6277055 1.8687426 -1.1823793 -17.56948 -12.457586 0 1284700 -12.457775 -12.457775 -0.41499577 0.11999903 -0.24535851 -1.1196278 -12.457775 0 1284800 -12.457777 -12.457777 -0.053263265 -0.11403587 -0.067076894 0.021322971 -12.457777 0 1284900 -12.457777 -12.457777 -0.010644696 0.006253462 -0.020008962 -0.018178588 -12.457777 0 1285000 -12.457777 -12.457777 -0.0049658398 -0.017890325 -0.0041620368 0.0071548425 -12.457777 0 1285100 -12.457777 -12.457777 0.00088639377 0.0015052582 0.0012599057 -0.00010598258 -12.457777 0 1285168 -12.457777 -12.457777 -0.0003863804 7.9875824e-05 2.8826573e-05 -0.0012678436 -12.457777 0 Loop time of 1.53583 on 1 procs for 541 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 = -12.4575855043 -12.4577770676 -12.4577770676 Force two-norm initial, final = 0.0592116 4.18206e-06 Force max component initial, final = 0.0577153 4.16486e-06 Final line search alpha, max atom move = 1 4.16486e-06 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 95.48 Neigh | 0.010626 | 0.010626 | 0.010626 | 0.0 | 0.69 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 0.95 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.04 Other | | 0.04357 | | | 2.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1285168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285168 -12.462025 -12.462025 -6.3632352 3.0513281 -1.3032638 -20.83777 -12.462025 0 1285200 -12.462291 -12.462291 -1.0127496 -1.2813877 -0.97252003 -0.78434098 -12.462291 0 1285300 -12.462312 -12.462312 0.2854201 0.023293159 0.38353168 0.44943545 -12.462312 0 1285400 -12.462313 -12.462313 -0.0069918184 0.073877426 -0.0056842971 -0.089168584 -12.462313 0 1285500 -12.462313 -12.462313 -0.015147984 -0.044919718 -0.0048484858 0.004324251 -12.462313 0 1285600 -12.462313 -12.462313 -0.00013480459 -0.00035254604 -3.6502124e-05 -1.5365606e-05 -12.462313 0 1285700 -12.462313 -12.462313 0.00052981813 -0.00033921616 0.00083857316 0.0010900974 -12.462313 0 1285800 -12.462313 -12.462313 8.4493568e-06 3.4992627e-06 1.8352072e-05 3.4967358e-06 -12.462313 0 1285839 -12.462313 -12.462313 -1.2384939e-07 1.9597501e-06 -6.3956948e-07 -1.6917288e-06 -12.462313 0 Loop time of 1.36365 on 1 procs for 671 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 = -12.4620250824 -12.4623127664 -12.4623127664 Force two-norm initial, final = 0.0706264 1.11756e-08 Force max component initial, final = 0.0684341 6.43383e-09 Final line search alpha, max atom move = 1 6.43383e-09 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 94.48 Neigh | 0.0075908 | 0.0075908 | 0.0075908 | 0.0 | 0.56 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 1.28 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.04934 | | | 3.62 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1285839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285839 -12.467394 -12.467394 -7.9850123 3.0383429 -1.5057337 -25.487646 -12.467394 0 1285900 -12.46779 -12.46779 -0.62327157 0.036205155 -0.28497401 -1.6210458 -12.46779 0 1286000 -12.467815 -12.467815 0.020682851 0.028831254 0.010147312 0.023069987 -12.467815 0 1286100 -12.467815 -12.467815 -0.00089439633 -0.0040283568 0.0064902624 -0.0051450945 -12.467815 0 1286200 -12.467815 -12.467815 -0.0010748653 -0.00348831 -0.0031459988 0.0034097129 -12.467815 0 1286300 -12.467815 -12.467815 0.00073039094 0.0010030287 0.0010256027 0.00016254139 -12.467815 0 1286400 -12.467815 -12.467815 -2.3170939e-05 -2.1581418e-05 -2.1658678e-05 -2.6272722e-05 -12.467815 0 1286500 -12.467815 -12.467815 2.1602123e-07 7.9568068e-08 6.5213849e-08 5.0328177e-07 -12.467815 0 1286600 -12.467815 -12.467815 -2.9112286e-07 -9.5017943e-07 1.7681392e-07 -1.0000307e-07 -12.467815 0 1286700 -12.467815 -12.467815 7.1958614e-10 -1.5049067e-08 5.5585902e-08 -3.8378077e-08 -12.467815 0 1286800 -12.467815 -12.467815 1.0589766e-09 -1.3646963e-08 2.0989921e-09 1.4724901e-08 -12.467815 0 1286900 -12.467815 -12.467815 -1.3206589e-10 -1.0900173e-10 -4.9636885e-11 -2.3755904e-10 -12.467815 0 1286901 -12.467815 -12.467815 -5.3992945e-11 -1.7744986e-09 -1.4994322e-09 3.1119519e-09 -12.467815 0 Loop time of 2.14952 on 1 procs for 1062 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 = -12.467393672 -12.4678151842 -12.4678151842 Force two-norm initial, final = 0.0859653 1.29358e-11 Force max component initial, final = 0.0836803 1.02174e-11 Final line search alpha, max atom move = 1 1.02174e-11 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0237 | 2.0237 | 2.0237 | 0.0 | 94.15 Neigh | 0.013203 | 0.013203 | 0.013203 | 0.0 | 0.61 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 1.21 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.05 Other | | 0.08532 | | | 3.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1286901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286901 -12.473653 -12.473653 -9.7762392 2.1210892 -2.533902 -28.915905 -12.473653 0 1287000 -12.474225 -12.474225 0.17113016 0.18778481 0.10913204 0.21647364 -12.474225 0 1287100 -12.474227 -12.474227 0.0048109973 -0.012598714 0.016134326 0.010897379 -12.474227 0 1287200 -12.474227 -12.474227 -0.00061900864 0.0032050878 -0.0025121196 -0.0025499942 -12.474227 0 1287300 -12.474227 -12.474227 -0.0019609398 -0.0064054251 -0.0040156708 0.0045382765 -12.474227 0 1287400 -12.474227 -12.474227 0.00032985829 0.0015868636 0.0010224443 -0.001619733 -12.474227 0 1287500 -12.474227 -12.474227 -4.2957125e-06 -4.6300484e-05 -4.2016445e-05 7.5429791e-05 -12.474227 0 1287600 -12.474227 -12.474227 -2.2440731e-07 2.6673335e-07 5.9057205e-07 -1.5305273e-06 -12.474227 0 1287607 -12.474227 -12.474227 5.530368e-10 6.7262494e-09 -5.0551713e-09 -1.1967686e-11 -12.474227 0 Loop time of 1.36892 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4736532183 -12.4742273056 -12.4742273056 Force two-norm initial, final = 0.0973152 2.75949e-09 Force max component initial, final = 0.0949015 4.93398e-10 Final line search alpha, max atom move = 0.5 2.46699e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 94.06 Neigh | 0.0097492 | 0.0097492 | 0.0097492 | 0.0 | 0.71 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 1.25 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.0536 | | | 3.92 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1287607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287607 -12.480705 -12.480705 -10.279435 2.3946059 -2.2012979 -31.031613 -12.480705 0 1287700 -12.48135 -12.48135 -0.50016699 -1.0862326 0.71965426 -1.1339226 -12.48135 0 1287800 -12.481354 -12.481354 -0.0030696877 0.013175913 0.0079359258 -0.030320902 -12.481354 0 1287900 -12.481354 -12.481354 0.036800602 -0.014970719 0.043840693 0.081531833 -12.481354 0 1288000 -12.481355 -12.481355 0.0010893171 0.0030796817 -0.0013885001 0.0015767696 -12.481355 0 1288100 -12.481355 -12.481355 2.5362177e-05 -0.0012192578 0.0015969631 -0.00030161876 -12.481355 0 1288200 -12.481355 -12.481355 -0.00057214605 0.00018823712 -0.0015342075 -0.00037046777 -12.481355 0 1288300 -12.481355 -12.481355 0.0015805152 0.0010197448 0.0022606426 0.0014611582 -12.481355 0 1288400 -12.481355 -12.481355 -0.00096772756 -0.00084073552 -0.0011776361 -0.00088481107 -12.481355 0 1288474 -12.481355 -12.481355 -0.00020239805 9.8109257e-05 -0.00063716662 -6.81368e-05 -12.481355 0 Loop time of 1.75264 on 1 procs for 867 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 = -12.4807054465 -12.4813545107 -12.4813545107 Force two-norm initial, final = 0.104325 2.28811e-06 Force max component initial, final = 0.101799 2.08943e-06 Final line search alpha, max atom move = 1 2.08943e-06 Iterations, force evaluations = 867 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6489 | 1.6489 | 1.6489 | 0.0 | 94.08 Neigh | 0.015729 | 0.015729 | 0.015729 | 0.0 | 0.90 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 1.22 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.0657 | | | 3.75 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1288474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288474 -12.488045 -12.488045 -10.814678 1.1996459 -2.2161679 -31.427513 -12.488045 0 1288500 -12.488659 -12.488659 2.859133 6.4128757 1.8293398 0.33518357 -12.488659 0 1288600 -12.488717 -12.488717 0.026183285 0.017915781 -0.2201629 0.28079698 -12.488717 0 1288700 -12.48872 -12.48872 0.32757908 0.26087284 0.3159387 0.4059257 -12.48872 0 1288800 -12.488721 -12.488721 -0.009505455 -0.081329802 0.15795303 -0.10513959 -12.488721 0 1288900 -12.488722 -12.488722 -0.019378267 0.10110863 -0.023226875 -0.13601655 -12.488722 0 1289000 -12.488722 -12.488722 -0.0032169449 0.0037240482 -0.0054014282 -0.0079734546 -12.488722 0 1289100 -12.488722 -12.488722 -0.00045214249 -0.00011608553 0.0027431346 -0.0039834765 -12.488722 0 1289200 -12.488722 -12.488722 0.00039128222 0.00099325688 -0.00038098225 0.00056157203 -12.488722 0 1289300 -12.488722 -12.488722 -5.2953545e-05 0.00028834819 -0.00030110098 -0.00014610784 -12.488722 0 1289400 -12.488722 -12.488722 -7.7280683e-08 6.2579001e-07 -1.0804142e-06 2.2278212e-07 -12.488722 0 1289409 -12.488722 -12.488722 -3.7929938e-07 -2.5779821e-07 -4.8211948e-07 -3.9798045e-07 -12.488722 0 Loop time of 2.29157 on 1 procs for 935 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 = -12.4880454669 -12.4887222418 -12.4887222418 Force two-norm initial, final = 0.105431 2.31265e-09 Force max component initial, final = 0.103052 1.58028e-09 Final line search alpha, max atom move = 1 1.58028e-09 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1557 | 2.1557 | 2.1557 | 0.0 | 94.07 Neigh | 0.015305 | 0.015305 | 0.015305 | 0.0 | 0.67 Comm | 0.026373 | 0.026373 | 0.026373 | 0.0 | 1.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.09306 | | | 4.06 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1289409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289409 -12.49501 -12.49501 -10.066038 1.6767866 -2.9654935 -28.909406 -12.49501 0 1289500 -12.495586 -12.495586 0.15746326 0.14702968 0.2758846 0.049475502 -12.495586 0 1289600 -12.495588 -12.495588 0.0055859618 -0.028704151 0.02005356 0.025408476 -12.495588 0 1289700 -12.495588 -12.495588 0.01178382 0.0067122307 0.033390997 -0.0047517693 -12.495588 0 1289800 -12.495588 -12.495588 0.00035275076 0.00083354372 0.00072996659 -0.00050525802 -12.495588 0 1289860 -12.495588 -12.495588 -1.2281027e-05 0.00013289893 -0.00033901111 0.00016926909 -12.495588 0 Loop time of 1.0597 on 1 procs for 451 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 = -12.495010164 -12.4955880316 -12.4955880316 Force two-norm initial, final = 0.0973333 1.56895e-06 Force max component initial, final = 0.094753 1.11078e-06 Final line search alpha, max atom move = 1 1.11078e-06 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97968 | 0.97968 | 0.97968 | 0.0 | 92.45 Neigh | 0.014592 | 0.014592 | 0.014592 | 0.0 | 1.38 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 1.22 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.0519 | | | 4.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1289860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289860 -12.500662 -12.500662 -8.0257928 -0.026074877 -1.4629018 -22.588402 -12.500662 0 1289900 -12.500984 -12.500984 -1.4731986 -6.4927857 0.1514767 1.9217131 -12.500984 0 1290000 -12.501007 -12.501007 -0.27117192 -0.31787298 -0.039593402 -0.45604938 -12.501007 0 1290100 -12.501009 -12.501009 -0.16938907 -0.10004395 -0.22956149 -0.17856176 -12.501009 0 1290200 -12.50101 -12.50101 -0.27844687 -0.19683685 -0.32709628 -0.31140747 -12.50101 0 1290300 -12.50101 -12.50101 -0.006251963 -0.0085518868 -0.006632918 -0.0035710842 -12.50101 0 1290400 -12.50101 -12.50101 0.023714685 0.0092239436 0.02148283 0.04043728 -12.50101 0 1290500 -12.50101 -12.50101 -0.00011023813 9.3108263e-05 0.0011572118 -0.0015810345 -12.50101 0 1290572 -12.50101 -12.50101 2.4821681e-07 3.4474621e-07 2.985518e-08 3.7004904e-07 -12.50101 0 Loop time of 1.80941 on 1 procs for 712 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5006616915 -12.5010103409 -12.5010103409 Force two-norm initial, final = 0.0756972 3.64355e-08 Force max component initial, final = 0.0740057 7.41283e-09 Final line search alpha, max atom move = 0.5 3.70642e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.715 | 1.715 | 1.715 | 0.0 | 94.78 Neigh | 0.010131 | 0.010131 | 0.010131 | 0.0 | 0.56 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 1.08 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.04 Other | | 0.06383 | | | 3.53 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1290572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290572 -12.503713 -12.503713 -4.0373084 -0.15668705 -0.33433012 -11.620908 -12.503713 0 1290600 -12.503795 -12.503795 0.17427155 1.1366401 -0.46073285 -0.15309256 -12.503795 0 1290700 -12.503803 -12.503803 0.072909708 0.094183229 0.18144008 -0.056894185 -12.503803 0 1290800 -12.503803 -12.503803 -0.15120823 -0.054053353 -0.19773044 -0.20184089 -12.503803 0 1290900 -12.503803 -12.503803 0.00055457981 -0.0096315287 0.00062685952 0.010668409 -12.503803 0 1291000 -12.503803 -12.503803 -0.022857134 -0.02762283 -0.047625738 0.0066771642 -12.503803 0 1291100 -12.503803 -12.503803 -0.0093262843 -0.0081907671 -0.0095300641 -0.010258022 -12.503803 0 1291200 -12.503803 -12.503803 -0.0039788123 -0.0020849729 -0.0021298476 -0.0077216162 -12.503803 0 1291300 -12.503803 -12.503803 0.00025840512 0.0012413944 0.0012243175 -0.0016904965 -12.503803 0 1291329 -12.503803 -12.503803 -0.00016663656 -0.00040510584 -0.00061610761 0.00052130375 -12.503803 0 Loop time of 1.94807 on 1 procs for 757 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5037131059 -12.5038028641 -12.5038028641 Force two-norm initial, final = 0.0388848 3.08328e-06 Force max component initial, final = 0.0380617 2.01765e-06 Final line search alpha, max atom move = 1 2.01765e-06 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8383 | 1.8383 | 1.8383 | 0.0 | 94.37 Neigh | 0.0079577 | 0.0079577 | 0.0079577 | 0.0 | 0.41 Comm | 0.032782 | 0.032782 | 0.032782 | 0.0 | 1.68 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.06806 | | | 3.49 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1291329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291329 -12.503287 -12.503287 1.1348145 -0.31382659 1.1147863 2.6034837 -12.503287 0 1291400 -12.503291 -12.503291 0.012595807 0.0077858042 0.0046311989 0.025370419 -12.503291 0 1291500 -12.503291 -12.503291 -0.00041795962 -0.00097860452 0.00056692776 -0.00084220209 -12.503291 0 1291600 -12.503291 -12.503291 6.4689148e-06 1.8219439e-05 -2.7251592e-05 2.8438897e-05 -12.503291 0 1291673 -12.503291 -12.503291 -1.5771722e-06 -3.739402e-06 2.0891829e-06 -3.0812975e-06 -12.503291 0 Loop time of 0.80757 on 1 procs for 344 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5032868644 -12.5032913329 -12.5032913329 Force two-norm initial, final = 0.00950341 1.88076e-08 Force max component initial, final = 0.00852588 1.22465e-08 Final line search alpha, max atom move = 1 1.22465e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76571 | 0.76571 | 0.76571 | 0.0 | 94.82 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.22 Comm | 0.0091324 | 0.0091324 | 0.0091324 | 0.0 | 1.13 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.03052 | | | 3.78 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291673 -12.499568 -12.499568 5.6341946 -2.0735988 2.3276456 16.648537 -12.499568 0 1291700 -12.49972 -12.49972 -0.25679284 -0.56608994 -0.4121579 0.2078693 -12.49972 0 1291800 -12.499733 -12.499733 -0.20962865 -0.45623671 -0.16102791 -0.01162132 -12.499733 0 1291900 -12.499734 -12.499734 -0.081946235 -0.23253802 0.041148688 -0.054449373 -12.499734 0 1292000 -12.499736 -12.499736 -0.32818295 -0.61806076 -0.18831619 -0.17817189 -12.499736 0 1292100 -12.499737 -12.499737 -0.014422326 -0.031631528 0.0041712378 -0.015806688 -12.499737 0 1292200 -12.499737 -12.499737 -0.0061041149 -0.014529185 0.0012640935 -0.0050472532 -12.499737 0 1292300 -12.499737 -12.499737 -0.00039607822 -0.00084312322 7.258027e-05 -0.00041769169 -12.499737 0 1292377 -12.499737 -12.499737 -8.7296749e-06 2.0703653e-05 -4.438649e-05 -2.5061872e-06 -12.499737 0 Loop time of 1.71066 on 1 procs for 704 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4995680388 -12.499737253 -12.499737253 Force two-norm initial, final = 0.0566235 2.92023e-07 Force max component initial, final = 0.0545227 1.45381e-07 Final line search alpha, max atom move = 0.5 7.26907e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 94.85 Neigh | 0.0050175 | 0.0050175 | 0.0050175 | 0.0 | 0.29 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 1.12 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.04 Other | | 0.06306 | | | 3.69 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1292377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292377 -12.493589 -12.493589 9.3070219 -2.8097989 3.2587632 27.472101 -12.493589 0 1292400 -12.493979 -12.493979 0.036642093 -5.7492499 1.3836233 4.4755528 -12.493979 0 1292500 -12.494026 -12.494026 -0.012647178 0.089274566 -0.15247825 0.025262151 -12.494026 0 1292600 -12.494027 -12.494027 0.0057706308 0.0074534185 0.037161495 -0.027303021 -12.494027 0 1292700 -12.494027 -12.494027 0.0038307279 0.0083880121 -0.0041976144 0.007301786 -12.494027 0 1292800 -12.494027 -12.494027 -0.0002253313 0.00023795083 -0.00042477311 -0.0004891716 -12.494027 0 1292900 -12.494027 -12.494027 -0.0015275956 -0.0011941952 -0.0014455432 -0.0019430484 -12.494027 0 1293000 -12.494027 -12.494027 -3.9123258e-05 -1.480039e-05 -7.1301445e-05 -3.126794e-05 -12.494027 0 1293093 -12.494027 -12.494027 5.0608362e-09 1.1569626e-08 5.2003331e-09 -1.5874508e-09 -12.494027 0 Loop time of 1.75133 on 1 procs for 716 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4935891848 -12.4940265784 -12.4940265784 Force two-norm initial, final = 0.0929693 8.10143e-10 Force max component initial, final = 0.0899862 1.94307e-10 Final line search alpha, max atom move = 0.5 9.71537e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6558 | 1.6558 | 1.6558 | 0.0 | 94.55 Neigh | 0.010123 | 0.010123 | 0.010123 | 0.0 | 0.58 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 1.14 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.06449 | | | 3.68 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1293093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293093 -12.486648 -12.486648 11.244083 -3.2928709 3.6662814 33.358837 -12.486648 0 1293100 -12.487072 -12.487072 1.3003473 -1.1513936 0.7750899 4.2773458 -12.487072 0 1293200 -12.48726 -12.48726 0.21789477 0.22163148 0.22783622 0.2042166 -12.48726 0 1293300 -12.487268 -12.487268 0.31567683 0.027540009 0.60442543 0.31506505 -12.487268 0 1293400 -12.487268 -12.487268 0.066091535 0.056554238 0.069691362 0.072029004 -12.487268 0 1293500 -12.487269 -12.487269 0.082701575 0.058900839 0.076614037 0.11258985 -12.487269 0 1293600 -12.487269 -12.487269 -0.010146457 -0.060174138 0.012925849 0.016808918 -12.487269 0 1293700 -12.487269 -12.487269 -0.0046122676 -0.0095902628 -0.0059986036 0.0017520638 -12.487269 0 1293800 -12.487269 -12.487269 -0.0069822695 -0.0070360515 -0.006977503 -0.0069332539 -12.487269 0 1293900 -12.487269 -12.487269 -0.001098398 0.0011587555 -0.0022317548 -0.0022221947 -12.487269 0 1294000 -12.487269 -12.487269 0.00011026226 0.00063951509 -0.00036757845 5.885013e-05 -12.487269 0 1294100 -12.487269 -12.487269 -6.9400311e-05 0.00016240861 -0.00044534041 7.4730873e-05 -12.487269 0 1294150 -12.487269 -12.487269 -1.7536862e-06 -2.1758865e-06 -6.8883801e-07 -2.396334e-06 -12.487269 0 Loop time of 2.70408 on 1 procs for 1057 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.486647648 -12.4872687214 -12.4872687214 Force two-norm initial, final = 0.112737 2.16688e-07 Force max component initial, final = 0.109303 4.23745e-08 Final line search alpha, max atom move = 0.5 2.11873e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5452 | 2.5452 | 2.5452 | 0.0 | 94.12 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 0.57 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 1.09 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.04 Other | | 0.1125 | | | 4.16 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 35 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 : 1294150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294150 -12.479741 -12.479741 11.95297 -2.6652952 3.6444505 34.879754 -12.479741 0 1294200 -12.480366 -12.480366 0.31264271 -0.18578187 0.2958483 0.8278617 -12.480366 0 1294300 -12.480401 -12.480401 0.14447306 -0.12456377 0.19017682 0.36780612 -12.480401 0 1294400 -12.480402 -12.480402 -0.19327911 -0.36550583 0.081932235 -0.29626374 -12.480402 0 1294500 -12.480403 -12.480403 -0.099102287 -0.099783511 -0.048545692 -0.14897766 -12.480403 0 1294600 -12.480404 -12.480404 -0.021360639 0.0041280401 -0.033862605 -0.034347352 -12.480404 0 1294700 -12.480404 -12.480404 0.00032074568 -0.0019968108 0.0012178507 0.0017411971 -12.480404 0 1294800 -12.480404 -12.480404 0.0011653473 0.0035574326 2.1605688e-05 -8.2996287e-05 -12.480404 0 1294859 -12.480404 -12.480404 -0.00013996908 -0.0001113569 0.00034373678 -0.00065228713 -12.480404 0 Loop time of 2.25023 on 1 procs for 709 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 = -12.4797405562 -12.480403974 -12.480403974 Force two-norm initial, final = 0.117586 2.73184e-06 Force max component initial, final = 0.114331 2.13801e-06 Final line search alpha, max atom move = 1 2.13801e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1076 | 2.1076 | 2.1076 | 0.0 | 93.66 Neigh | 0.013504 | 0.013504 | 0.013504 | 0.0 | 0.60 Comm | 0.04886 | 0.04886 | 0.04886 | 0.0 | 2.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.07934 | | | 3.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294859 -12.473391 -12.473391 11.276901 -3.4073746 4.1314002 33.106676 -12.473391 0 1294900 -12.473949 -12.473949 0.33939829 0.37217684 0.33443093 0.3115871 -12.473949 0 1295000 -12.473983 -12.473983 0.088395916 0.064899921 0.11843343 0.081854395 -12.473983 0 1295100 -12.473983 -12.473983 0.030100885 0.066422849 0.031463218 -0.0075834134 -12.473983 0 1295200 -12.473983 -12.473983 0.0032452632 0.001989529 0.039694138 -0.031947878 -12.473983 0 1295300 -12.473983 -12.473983 -0.01228387 -0.016195233 -0.0043157595 -0.016340617 -12.473983 0 1295400 -12.473983 -12.473983 -0.0093695727 -0.0043225903 -0.017868199 -0.0059179288 -12.473983 0 1295500 -12.473983 -12.473983 -0.0021356466 -0.0036997202 0.00077456803 -0.0034817875 -12.473983 0 1295572 -12.473983 -12.473983 4.8953831e-06 8.2082431e-05 7.9634255e-05 -0.00014703054 -12.473983 0 Loop time of 1.90122 on 1 procs for 713 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4733910604 -12.4739832026 -12.4739832026 Force two-norm initial, final = 0.1121 8.36049e-07 Force max component initial, final = 0.108564 4.82135e-07 Final line search alpha, max atom move = 0.5 2.41067e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7921 | 1.7921 | 1.7921 | 0.0 | 94.26 Neigh | 0.01023 | 0.01023 | 0.01023 | 0.0 | 0.54 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 1.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.04 Other | | 0.06547 | | | 3.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1295572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295572 -12.46788 -12.46788 9.6403857 -3.4363709 3.0596865 29.297841 -12.46788 0 1295600 -12.468304 -12.468304 -1.9754135 -4.042456 1.2050855 -3.08887 -12.468304 0 1295700 -12.468341 -12.468341 -0.19242065 -0.53130589 0.15644376 -0.20239982 -12.468341 0 1295800 -12.468343 -12.468343 -0.063487338 -0.25906324 -0.12119937 0.18980059 -12.468343 0 1295900 -12.468343 -12.468343 0.044397697 0.091481731 -0.0072891833 0.049000543 -12.468343 0 1296000 -12.468344 -12.468344 -0.0031845571 -0.00060003108 -0.0059262838 -0.0030273563 -12.468344 0 1296100 -12.468344 -12.468344 9.8270139e-05 0.00057263516 -0.0003291239 5.1299159e-05 -12.468344 0 1296200 -12.468344 -12.468344 0.0001719036 0.00021170934 0.00013640501 0.00016759645 -12.468344 0 1296211 -12.468344 -12.468344 -1.4984326e-05 -5.4119058e-05 2.9873265e-05 -2.0707186e-05 -12.468344 0 Loop time of 1.51232 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4678804741 -12.4683435203 -12.4683435203 Force two-norm initial, final = 0.0991309 2.61467e-07 Force max component initial, final = 0.0961138 1.77619e-07 Final line search alpha, max atom move = 1 1.77619e-07 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 94.29 Neigh | 0.0099173 | 0.0099173 | 0.0099173 | 0.0 | 0.66 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.18 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.05778 | | | 3.82 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296211 -12.46332 -12.46332 9.3993782 -2.1805897 3.7924387 26.586286 -12.46332 0 1296300 -12.463673 -12.463673 -0.83833565 0.86999869 -1.4079969 -1.9770087 -12.463673 0 1296400 -12.463677 -12.463677 0.037726167 0.010628013 -0.029288715 0.1318392 -12.463677 0 1296500 -12.463677 -12.463677 0.059409543 0.0019779246 0.10070994 0.075540764 -12.463677 0 1296600 -12.463678 -12.463678 0.0097922461 -0.029897981 -0.0097797193 0.069054439 -12.463678 0 1296700 -12.463678 -12.463678 0.0026453973 0.0073053202 -0.0035801969 0.0042110685 -12.463678 0 1296800 -12.463678 -12.463678 0.0030903173 0.0025338184 0.0097543812 -0.0030172478 -12.463678 0 1296900 -12.463678 -12.463678 -0.00056462273 -0.00013803459 -0.00033474325 -0.0012210903 -12.463678 0 1297000 -12.463678 -12.463678 -5.4792413e-05 -8.9035556e-05 -8.5109568e-05 9.7678854e-06 -12.463678 0 1297100 -12.463678 -12.463678 -1.7832755e-05 -4.9549209e-06 -8.2215639e-06 -4.032178e-05 -12.463678 0 1297118 -12.463678 -12.463678 0.00012254258 0.00013771709 0.00014825168 8.1658961e-05 -12.463678 0 Loop time of 2.64939 on 1 procs for 907 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 = -12.4633195899 -12.4636775591 -12.4636775591 Force two-norm initial, final = 0.0898868 7.17097e-07 Force max component initial, final = 0.0872501 4.86676e-07 Final line search alpha, max atom move = 1 4.86676e-07 Iterations, force evaluations = 907 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5152 | 2.5152 | 2.5152 | 0.0 | 94.93 Neigh | 0.010294 | 0.010294 | 0.010294 | 0.0 | 0.39 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.03 Other | | 0.1003 | | | 3.78 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1297118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297118 -12.459817 -12.459817 6.2818435 -2.2388056 1.7350776 19.349258 -12.459817 0 1297200 -12.460019 -12.460019 0.039620061 -0.41545487 1.0470845 -0.51276948 -12.460019 0 1297300 -12.460023 -12.460023 0.088514602 0.096163123 0.070124111 0.099256573 -12.460023 0 1297386 -12.460023 -12.460023 0.00013790777 -2.5071498e-06 0.00015814875 0.0002580817 -12.460023 0 Loop time of 0.594723 on 1 procs for 268 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 = -12.4598169541 -12.4600231767 -12.4600231767 Force two-norm initial, final = 0.065376 1.48674e-06 Force max component initial, final = 0.0635226 8.47262e-07 Final line search alpha, max atom move = 1 8.47262e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 94.12 Neigh | 0.00752 | 0.00752 | 0.00752 | 0.0 | 1.26 Comm | 0.0068083 | 0.0068083 | 0.0068083 | 0.0 | 1.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.05 Other | | 0.02031 | | | 3.42 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1297386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297386 -12.457235 -12.457235 3.8924962 -2.1648444 0.71490037 13.127433 -12.457235 0 1297400 -12.457318 -12.457318 -0.051079651 0.27897988 0.50363667 -0.9358555 -12.457318 0 1297500 -12.457336 -12.457336 -0.075575329 -0.20180651 -0.17648508 0.1515656 -12.457336 0 1297600 -12.457338 -12.457338 -0.11971819 -0.0093075523 -0.021332659 -0.32851436 -12.457338 0 1297700 -12.457338 -12.457338 -0.14690531 -0.15383653 -0.15407226 -0.13280715 -12.457338 0 1297800 -12.457338 -12.457338 -0.029570577 -0.031758757 -0.039188681 -0.017764294 -12.457338 0 1297900 -12.457338 -12.457338 0.0038210657 -0.0047739587 0.00099042263 0.015246733 -12.457338 0 1298000 -12.457338 -12.457338 0.0096507616 0.011659156 0.0031872319 0.014105897 -12.457338 0 1298100 -12.457338 -12.457338 -0.0020023099 -0.0083866416 -0.008205393 0.010585105 -12.457338 0 1298200 -12.457338 -12.457338 -4.8270569e-05 -0.00012694928 -0.00011166737 9.3804943e-05 -12.457338 0 1298300 -12.457338 -12.457338 -1.4178492e-06 -3.6207666e-06 -4.0055187e-06 3.3727376e-06 -12.457338 0 1298400 -12.457338 -12.457338 -6.0299061e-08 -8.5955343e-08 -9.0017311e-08 -4.9245284e-09 -12.457338 0 1298447 -12.457338 -12.457338 -1.1366128e-10 -3.6262284e-09 3.733922e-09 -4.4867746e-10 -12.457338 0 Loop time of 2.36445 on 1 procs for 1061 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4572347408 -12.4573384508 -12.4573384508 Force two-norm initial, final = 0.0446265 1.95686e-11 Force max component initial, final = 0.0431076 1.22635e-11 Final line search alpha, max atom move = 0.5 6.13175e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2233 | 2.2233 | 2.2233 | 0.0 | 94.03 Neigh | 0.022701 | 0.022701 | 0.022701 | 0.0 | 0.96 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 1.06 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.04 Other | | 0.09203 | | | 3.89 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1298447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298447 -12.45562 -12.45562 2.1820567 -1.5490123 0.2245902 7.8705923 -12.45562 0 1298500 -12.455659 -12.455659 0.041860933 0.042857866 0.044851229 0.037873706 -12.455659 0 1298600 -12.455659 -12.455659 -0.033575964 -0.068058408 0.079358736 -0.11202822 -12.455659 0 1298700 -12.455659 -12.455659 0.0048667314 0.036711365 0.040250078 -0.062361249 -12.455659 0 1298800 -12.455659 -12.455659 0.0090952333 0.055593254 -0.049462512 0.021154958 -12.455659 0 1298900 -12.455659 -12.455659 -0.0085501147 -0.010840914 -0.0092269033 -0.0055825268 -12.455659 0 1299000 -12.455659 -12.455659 5.7213172e-05 0.0010635222 0.0026481179 -0.0035400006 -12.455659 0 1299100 -12.455659 -12.455659 0.0015061915 0.0019019503 0.00076316103 0.0018534633 -12.455659 0 1299169 -12.455659 -12.455659 3.6745095e-07 -8.3389066e-07 2.025641e-05 -1.8320166e-05 -12.455659 0 Loop time of 1.45776 on 1 procs for 722 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4556199839 -12.4556594717 -12.4556594717 Force two-norm initial, final = 0.0269133 3.06519e-07 Force max component initial, final = 0.0258502 7.20635e-08 Final line search alpha, max atom move = 0.5 3.60318e-08 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 94.82 Neigh | 0.0028784 | 0.0028784 | 0.0028784 | 0.0 | 0.20 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 1.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.04 Other | | 0.05472 | | | 3.75 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1299169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299169 -12.454932 -12.454932 1.2146317 -0.43123513 0.30907791 3.7660524 -12.454932 0 1299200 -12.45494 -12.45494 0.048796812 -0.044645284 -0.16553622 0.35657194 -12.45494 0 1299300 -12.45494 -12.45494 0.01062727 0.027953885 -0.010513795 0.014441721 -12.45494 0 1299400 -12.45494 -12.45494 0.0020505119 0.0012371985 -0.0028848836 0.0077992209 -12.45494 0 1299500 -12.45494 -12.45494 0.0023360442 -0.0023905323 0.0010348746 0.0083637904 -12.45494 0 1299537 -12.45494 -12.45494 -0.0006142059 -0.00050949819 -0.00078539275 -0.00054772675 -12.45494 0 Loop time of 0.730207 on 1 procs for 368 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 = -12.4549318796 -12.4549400428 -12.4549400428 Force two-norm initial, final = 0.0127167 4.0155e-06 Force max component initial, final = 0.0123704 2.57992e-06 Final line search alpha, max atom move = 1 2.57992e-06 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69164 | 0.69164 | 0.69164 | 0.0 | 94.72 Neigh | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.19 Comm | 0.0087466 | 0.0087466 | 0.0087466 | 0.0 | 1.20 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.05 Other | | 0.02801 | | | 3.84 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1299537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299537 -12.455173 -12.455173 -0.39570654 0.17676375 -0.12163089 -1.2422525 -12.455173 0 1299600 -12.455174 -12.455174 -0.031828416 -0.066837726 0.09705643 -0.12570395 -12.455174 0 1299700 -12.455174 -12.455174 7.4919981e-05 -0.002243997 0.0015052434 0.00096351362 -12.455174 0 1299800 -12.455174 -12.455174 -2.8426991e-05 -7.0878416e-05 7.2529865e-05 -8.6932422e-05 -12.455174 0 1299892 -12.455174 -12.455174 1.2427736e-10 -7.7893281e-08 2.1623582e-07 -1.379697e-07 -12.455174 0 Loop time of 0.894042 on 1 procs for 355 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4551733382 -12.4551742395 -12.4551742395 Force two-norm initial, final = 0.00421386 1.2385e-08 Force max component initial, final = 0.00408066 2.56948e-09 Final line search alpha, max atom move = 0.5 1.28474e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85967 | 0.85967 | 0.85967 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079892 | 0.0079892 | 0.0079892 | 0.0 | 0.89 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.04 Other | | 0.02598 | | | 2.91 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299892 -12.456341 -12.456341 -1.9628477 0.76240872 -0.53857969 -6.1123722 -12.456341 0 1299900 -12.456356 -12.456356 0.16702569 0.2664568 0.21075988 0.023860379 -12.456356 0 1300000 -12.456364 -12.456364 -0.014943069 -0.022283461 -0.0075332099 -0.015012537 -12.456364 0 1300100 -12.456364 -12.456364 -0.0082124043 -0.00081842922 -0.0071679806 -0.016650803 -12.456364 0 1300200 -12.456364 -12.456364 -0.0001598421 0.00012811131 -0.00016408342 -0.00044355419 -12.456364 0 1300247 -12.456364 -12.456364 -1.006204e-06 -1.6263405e-06 -6.9485894e-07 -6.9741265e-07 -12.456364 0 Loop time of 0.74398 on 1 procs for 355 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4563413495 -12.4563636035 -12.4563636035 Force two-norm initial, final = 0.0206725 2.26428e-07 Force max component initial, final = 0.0200781 4.56382e-08 Final line search alpha, max atom move = 0.5 2.28191e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70656 | 0.70656 | 0.70656 | 0.0 | 94.97 Neigh | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.33 Comm | 0.0082445 | 0.0082445 | 0.0082445 | 0.0 | 1.11 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.05 Other | | 0.02627 | | | 3.53 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1300247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300247 -12.458444 -12.458444 -3.4887152 1.3122935 -0.94854698 -10.829892 -12.458444 0 1300300 -12.458514 -12.458514 -0.93675967 -1.1912624 -0.50164462 -1.117372 -12.458514 0 1300400 -12.458515 -12.458515 0.083847336 0.076524267 0.107961 0.067056742 -12.458515 0 1300500 -12.458515 -12.458515 -0.033709296 -0.031127208 -0.054798473 -0.015202207 -12.458515 0 1300600 -12.458515 -12.458515 0.0014925517 0.030721546 -0.022581358 -0.0036625326 -12.458515 0 1300700 -12.458515 -12.458515 0.00091727799 0.00052217038 -8.3690128e-05 0.0023133537 -12.458515 0 1300800 -12.458515 -12.458515 -1.7506918e-06 -1.1256594e-05 -6.0924027e-06 1.2096921e-05 -12.458515 0 1300900 -12.458515 -12.458515 -2.7036566e-07 -4.1637143e-06 3.4157127e-06 -6.3095389e-08 -12.458515 0 1300948 -12.458515 -12.458515 -1.8521821e-07 -2.1479915e-06 1.9262544e-06 -3.3391756e-07 -12.458515 0 Loop time of 1.60807 on 1 procs for 701 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4584442058 -12.4585154737 -12.4585154737 Force two-norm initial, final = 0.0366109 9.56055e-09 Force max component initial, final = 0.0355713 7.05398e-09 Final line search alpha, max atom move = 1 7.05398e-09 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5054 | 1.5054 | 1.5054 | 0.0 | 93.61 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 1.25 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 1.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.04 Other | | 0.06459 | | | 4.02 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1300948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300948 -12.461491 -12.461491 -4.9660949 1.8147359 -1.3534265 -15.359594 -12.461491 0 1301000 -12.461635 -12.461635 -0.025526516 0.11878809 -0.6352799 0.43991226 -12.461635 0 1301100 -12.461642 -12.461642 0.0010863045 -0.24071991 -0.067881341 0.31186016 -12.461642 0 1301200 -12.461642 -12.461642 -0.037993532 0.0051056382 -0.014985511 -0.10410072 -12.461642 0 1301300 -12.461642 -12.461642 -0.027605071 -0.040478294 -0.020202748 -0.02213417 -12.461642 0 1301400 -12.461642 -12.461642 -0.00077058765 -0.005658592 -0.0042740214 0.0076208504 -12.461642 0 1301500 -12.461642 -12.461642 -9.6472803e-05 -2.7826645e-05 -0.00045647697 0.00019488521 -12.461642 0 1301600 -12.461642 -12.461642 3.9310571e-06 4.4978168e-06 2.4194796e-06 4.875875e-06 -12.461642 0 1301654 -12.461642 -12.461642 2.0441707e-09 -4.7338964e-08 7.9974286e-09 4.5474048e-08 -12.461642 0 Loop time of 1.38982 on 1 procs for 706 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4614914596 -12.4616422707 -12.4616422707 Force two-norm initial, final = 0.0519079 1.83251e-09 Force max component initial, final = 0.0504416 3.48463e-10 Final line search alpha, max atom move = 0.5 1.74232e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 94.63 Neigh | 0.0049646 | 0.0049646 | 0.0049646 | 0.0 | 0.36 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 1.24 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.05 Other | | 0.05156 | | | 3.71 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1301654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301654 -12.465523 -12.465523 -5.7282106 3.1076171 -1.5750499 -18.717199 -12.465523 0 1301700 -12.465747 -12.465747 0.062779027 -0.06933175 0.26436729 -0.0066984544 -12.465747 0 1301800 -12.465755 -12.465755 0.051829818 0.26923137 -0.25532687 0.14158496 -12.465755 0 1301900 -12.465755 -12.465755 -0.12555101 -0.1136811 0.14250659 -0.40547854 -12.465755 0 1302000 -12.465756 -12.465756 -0.016964422 -0.0065303651 -0.022215896 -0.022147005 -12.465756 0 1302100 -12.465756 -12.465756 -0.0032035043 0.0034267 0.007754041 -0.020791254 -12.465756 0 1302200 -12.465756 -12.465756 -0.012003433 -0.014212647 -0.008745471 -0.013052183 -12.465756 0 1302300 -12.465756 -12.465756 -0.0016770429 -0.0059320865 -0.0034926081 0.0043935659 -12.465756 0 1302400 -12.465756 -12.465756 5.6385414e-06 -0.00014378487 1.1370694e-05 0.0001493298 -12.465756 0 1302448 -12.465756 -12.465756 -0.00020890166 -0.00023016671 -0.0002440065 -0.00015253178 -12.465756 0 Loop time of 2.128 on 1 procs for 794 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 = -12.4655230178 -12.4657556367 -12.4657556367 Force two-norm initial, final = 0.0637247 1.25251e-06 Force max component initial, final = 0.0614531 8.0095e-07 Final line search alpha, max atom move = 1 8.0095e-07 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9852 | 1.9852 | 1.9852 | 0.0 | 93.29 Neigh | 0.0073707 | 0.0073707 | 0.0073707 | 0.0 | 0.35 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 0.99 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.04 Other | | 0.1133 | | | 5.32 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1302448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302448 -12.470492 -12.470492 -7.3721147 3.2063927 -1.8955755 -23.427161 -12.470492 0 1302500 -12.470835 -12.470835 -0.73304346 -1.3859619 0.49230348 -1.305472 -12.470835 0 1302600 -12.470846 -12.470846 0.033884444 0.0027631667 0.023923569 0.074966595 -12.470846 0 1302700 -12.470846 -12.470846 -0.0273068 0.0045761462 -0.017380089 -0.069116458 -12.470846 0 1302800 -12.470846 -12.470846 -0.25370466 -0.20274096 -0.36940688 -0.18896615 -12.470846 0 1302900 -12.470846 -12.470846 -0.0024542159 0.0070759528 -0.010630044 -0.0038085569 -12.470846 0 1303000 -12.470846 -12.470846 -0.00054152473 -6.5965615e-05 -0.00080587523 -0.00075273333 -12.470846 0 1303100 -12.470846 -12.470846 -0.00010142528 -0.00011392328 -5.2752952e-05 -0.00013759962 -12.470846 0 1303200 -12.470846 -12.470846 -4.2680224e-07 -3.1156065e-06 -5.9616153e-07 2.4313613e-06 -12.470846 0 1303300 -12.470846 -12.470846 2.6068655e-06 -4.1604642e-06 -1.9303545e-06 1.3911415e-05 -12.470846 0 1303343 -12.470846 -12.470846 -3.9897604e-08 -4.5018225e-08 5.8334854e-08 -1.3300944e-07 -12.470846 0 Loop time of 1.89534 on 1 procs for 895 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 = -12.470491724 -12.4708463842 -12.4708463842 Force two-norm initial, final = 0.0792967 6.8959e-10 Force max component initial, final = 0.0768971 4.36603e-10 Final line search alpha, max atom move = 1 4.36603e-10 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.79 | 1.79 | 1.79 | 0.0 | 94.44 Neigh | 0.0087645 | 0.0087645 | 0.0087645 | 0.0 | 0.46 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 1.19 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.07303 | | | 3.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303343 -12.476353 -12.476353 -9.1718263 2.4264497 -3.0612612 -26.880667 -12.476353 0 1303400 -12.476816 -12.476816 -0.44399324 -0.15818051 -0.79371794 -0.38008128 -12.476816 0 1303500 -12.476827 -12.476827 -0.032005808 -0.57234352 0.014209351 0.46211675 -12.476827 0 1303600 -12.476829 -12.476829 -0.20908821 -0.45630666 -0.29284587 0.12188789 -12.476829 0 1303700 -12.476831 -12.476831 -0.23989356 -0.1381561 -0.56333406 -0.018190539 -12.476831 0 1303800 -12.476832 -12.476832 -0.073439772 -0.061808431 -0.072835577 -0.085675307 -12.476832 0 1303900 -12.476832 -12.476832 -0.045272801 -0.032842874 -0.076546305 -0.026429225 -12.476832 0 1304000 -12.476832 -12.476832 -0.026962853 -0.011869723 -0.06488695 -0.0041318857 -12.476832 0 1304100 -12.476832 -12.476832 -0.0015255512 -0.003715105 0.0019422141 -0.0028037626 -12.476832 0 1304200 -12.476832 -12.476832 -0.00024662093 -0.00029150464 -0.0002561555 -0.00019220265 -12.476832 0 1304300 -12.476832 -12.476832 -0.00041399885 -0.00037726841 -0.0010002355 0.00013550734 -12.476832 0 1304400 -12.476832 -12.476832 1.371746e-07 2.4665598e-07 2.2641152e-07 -6.1543692e-08 -12.476832 0 1304408 -12.476832 -12.476832 3.613728e-09 -1.0291607e-06 9.7267067e-07 6.7331241e-08 -12.476832 0 Loop time of 2.16528 on 1 procs for 1065 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4763530193 -12.4768319798 -12.4768319798 Force two-norm initial, final = 0.0908104 1.77599e-08 Force max component initial, final = 0.088204 3.3754e-09 Final line search alpha, max atom move = 0.5 1.6877e-09 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.043 | 2.043 | 2.043 | 0.0 | 94.35 Neigh | 0.010093 | 0.010093 | 0.010093 | 0.0 | 0.47 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 1.21 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.05 Other | | 0.08463 | | | 3.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304408 -12.48295 -12.48295 -9.9877452 2.8528336 -3.6946418 -29.121427 -12.48295 0 1304500 -12.483485 -12.483485 -0.3961147 -0.40279907 -0.55227032 -0.23327471 -12.483485 0 1304600 -12.483499 -12.483499 0.24060986 0.0050218888 0.44412972 0.27267797 -12.483499 0 1304700 -12.483504 -12.483504 0.42465257 0.32023334 0.6365842 0.31714017 -12.483504 0 1304800 -12.483516 -12.483516 -0.01056329 0.04750348 0.027823328 -0.10701668 -12.483516 0 1304900 -12.483518 -12.483518 0.16253165 0.028198535 0.4483984 0.010998028 -12.483518 0 1305000 -12.483518 -12.483518 0.12086382 0.14524798 0.11196384 0.10537964 -12.483518 0 1305100 -12.483519 -12.483519 0.037427006 0.045364901 0.02710162 0.039814497 -12.483519 0 1305200 -12.483519 -12.483519 -0.00011548141 0.00027584842 -0.0011517497 0.00052945705 -12.483519 0 1305209 -12.483519 -12.483519 -4.179241e-05 -2.5101488e-05 6.771476e-06 -0.00010704722 -12.483519 0 Loop time of 1.72392 on 1 procs for 801 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4829496862 -12.4835188279 -12.4835188279 Force two-norm initial, final = 0.0985852 4.77242e-07 Force max component initial, final = 0.0955169 3.51121e-07 Final line search alpha, max atom move = 0.5 1.75561e-07 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 94.23 Neigh | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.75 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 1.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.05 Other | | 0.06503 | | | 3.77 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1305209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305209 -12.489822 -12.489822 -10.156264 1.9739069 -3.0437534 -29.398946 -12.489822 0 1305300 -12.49041 -12.49041 -0.099669737 -0.073340899 -0.1152149 -0.11045341 -12.49041 0 1305400 -12.490411 -12.490411 -0.0031068825 -0.0035209906 0.036393592 -0.042193248 -12.490411 0 1305500 -12.490411 -12.490411 -0.035950722 0.041645557 -0.091111496 -0.058386228 -12.490411 0 1305600 -12.490412 -12.490412 -0.012225551 -0.0013871335 -0.013750417 -0.021539103 -12.490412 0 1305665 -12.490412 -12.490412 -0.00047916684 -0.00040791261 -0.00055580882 -0.0004737791 -12.490412 0 Loop time of 1.63903 on 1 procs for 456 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4898223101 -12.4904115369 -12.4904115369 Force two-norm initial, final = 0.0990388 3.38532e-06 Force max component initial, final = 0.0963867 1.82163e-06 Final line search alpha, max atom move = 1 1.82163e-06 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5327 | 1.5327 | 1.5327 | 0.0 | 93.51 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 0.83 Comm | 0.024182 | 0.024182 | 0.024182 | 0.0 | 1.48 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.03 Other | | 0.06813 | | | 4.16 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1305665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305665 -12.496272 -12.496272 -9.0214299 2.5968922 -2.9446216 -26.71656 -12.496272 0 1305700 -12.496725 -12.496725 -0.40141093 -0.13102984 -0.86352253 -0.20968041 -12.496725 0 1305800 -12.496761 -12.496761 0.00049975008 -0.33426471 0.20708087 0.12868309 -12.496761 0 1305900 -12.496763 -12.496763 0.050535196 0.075093211 0.0033479413 0.073164435 -12.496763 0 1306000 -12.496763 -12.496763 -0.0026052018 0.11015203 -0.0078034071 -0.11016423 -12.496763 0 1306100 -12.496764 -12.496764 0.011264308 0.015967076 0.0080282374 0.0097976118 -12.496764 0 1306200 -12.496764 -12.496764 0.014494644 0.0074900737 0.025126462 0.010867396 -12.496764 0 1306300 -12.496764 -12.496764 0.00018026155 0.00034347894 9.4958365e-05 0.00010234735 -12.496764 0 1306367 -12.496764 -12.496764 1.3797274e-05 -1.4440738e-05 2.4276086e-05 3.1556475e-05 -12.496764 0 Loop time of 1.53468 on 1 procs for 702 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 = -12.4962720121 -12.4967635147 -12.4967635147 Force two-norm initial, final = 0.0902799 1.49752e-07 Force max component initial, final = 0.087556 1.03425e-07 Final line search alpha, max atom move = 1 1.03425e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 94.60 Neigh | 0.011277 | 0.011277 | 0.011277 | 0.0 | 0.73 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 1.12 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.05 Other | | 0.05352 | | | 3.49 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1306367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306367 -12.501298 -12.501298 -6.8801413 2.299297 -2.6646565 -20.275064 -12.501298 0 1306400 -12.501554 -12.501554 0.22635603 0.24857207 0.20362633 0.2268697 -12.501554 0 1306500 -12.501579 -12.501579 -0.056047236 -0.04182123 0.008408238 -0.13472872 -12.501579 0 1306600 -12.501579 -12.501579 -0.037306936 -0.037848105 -0.063173908 -0.010898795 -12.501579 0 1306700 -12.501579 -12.501579 0.0089329033 -0.024118422 -0.015527559 0.06644469 -12.501579 0 1306800 -12.501579 -12.501579 -0.0081181622 -0.025222676 0.0062966905 -0.0054285009 -12.501579 0 1306900 -12.501579 -12.501579 0.0056563334 0.0092477617 0.00056763959 0.007153599 -12.501579 0 1307000 -12.501579 -12.501579 0.003995157 0.004144595 0.0047304629 0.0031104131 -12.501579 0 1307100 -12.501579 -12.501579 0.0037229068 0.0019211589 0.0051217036 0.004125858 -12.501579 0 1307200 -12.501579 -12.501579 0.00027573807 0.00038544104 0.00017599382 0.00026577935 -12.501579 0 1307300 -12.501579 -12.501579 0.00026838328 0.00015910808 0.00039078007 0.00025526169 -12.501579 0 1307400 -12.501579 -12.501579 1.3532389e-05 2.4761073e-05 1.1313002e-05 4.5230922e-06 -12.501579 0 1307424 -12.501579 -12.501579 -4.2727629e-09 1.3008615e-08 -9.3128271e-09 -1.6514077e-08 -12.501579 0 Loop time of 2.05805 on 1 procs for 1057 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5012980246 -12.5015793709 -12.5015793709 Force two-norm initial, final = 0.0687893 5.75181e-09 Force max component initial, final = 0.066422 1.3321e-09 Final line search alpha, max atom move = 0.5 6.66049e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9459 | 1.9459 | 1.9459 | 0.0 | 94.55 Neigh | 0.0080571 | 0.0080571 | 0.0080571 | 0.0 | 0.39 Comm | 0.024801 | 0.024801 | 0.024801 | 0.0 | 1.21 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.05 Other | | 0.07804 | | | 3.79 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1307424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307424 -12.503756 -12.503756 -3.5441529 0.59212633 -1.6827653 -9.5418196 -12.503756 0 1307500 -12.503816 -12.503816 0.018751799 0.063291447 -0.036755285 0.029719235 -12.503816 0 1307600 -12.503816 -12.503816 -0.12915876 -0.1466216 -0.085631455 -0.15522322 -12.503816 0 1307700 -12.503816 -12.503816 0.015486443 0.015146317 -0.0023752493 0.033688263 -12.503816 0 1307800 -12.503816 -12.503816 0.014662058 0.012801046 0.013305483 0.017879644 -12.503816 0 1307900 -12.503816 -12.503816 -0.00077864258 -0.0032904238 -0.0022588623 0.0032133584 -12.503816 0 1308000 -12.503816 -12.503816 -0.00038521219 -0.00011831231 0.000192663 -0.0012299873 -12.503816 0 1308100 -12.503816 -12.503816 0.0002211049 0.00031431565 0.00025910947 8.9889596e-05 -12.503816 0 1308200 -12.503816 -12.503816 1.0839284e-06 -5.3215168e-05 5.3385632e-05 3.0813215e-06 -12.503816 0 1308300 -12.503816 -12.503816 7.5060455e-08 4.8926018e-06 -2.7755309e-06 -1.8918895e-06 -12.503816 0 1308367 -12.503816 -12.503816 -2.9161296e-08 -1.5012563e-06 1.4022871e-06 1.1485316e-08 -12.503816 0 Loop time of 1.93649 on 1 procs for 943 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 = -12.5037560951 -12.503816376 -12.503816376 Force two-norm initial, final = 0.0324414 2.67225e-08 Force max component initial, final = 0.0312513 6.54003e-09 Final line search alpha, max atom move = 1 6.54003e-09 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8355 | 1.8355 | 1.8355 | 0.0 | 94.79 Neigh | 0.0051594 | 0.0051594 | 0.0051594 | 0.0 | 0.27 Comm | 0.022288 | 0.022288 | 0.022288 | 0.0 | 1.15 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.05 Other | | 0.07242 | | | 3.74 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1308367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308367 -12.502755 -12.502755 1.6734048 0.51064679 -0.30718913 4.8167568 -12.502755 0 1308400 -12.502768 -12.502768 0.38618283 -0.21868774 0.76519682 0.61203942 -12.502768 0 1308500 -12.502769 -12.502769 0.0028142585 0.014420123 -0.0011752799 -0.0048020675 -12.502769 0 1308600 -12.502769 -12.502769 0.00029342652 0.0004058177 0.0041423796 -0.0036679177 -12.502769 0 1308700 -12.502769 -12.502769 -7.1407268e-05 -0.00017094206 0.0027321763 -0.002775456 -12.502769 0 1308729 -12.502769 -12.502769 -0.00014073081 -0.00027151983 -0.00052241743 0.00037174484 -12.502769 0 Loop time of 0.728077 on 1 procs for 362 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 = -12.5027545574 -12.5027694195 -12.5027694195 Force two-norm initial, final = 0.0162364 2.38416e-06 Force max component initial, final = 0.0157738 1.71091e-06 Final line search alpha, max atom move = 1 1.71091e-06 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68765 | 0.68765 | 0.68765 | 0.0 | 94.45 Neigh | 0.0031171 | 0.0031171 | 0.0031171 | 0.0 | 0.43 Comm | 0.0087485 | 0.0087485 | 0.0087485 | 0.0 | 1.20 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.05 Other | | 0.02812 | | | 3.86 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1308729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308729 -12.498433 -12.498433 6.9245073 0.32686742 1.1235753 19.323079 -12.498433 0 1308800 -12.498652 -12.498652 -0.83980357 -1.1467001 -0.29861657 -1.074094 -12.498652 0 1308900 -12.498654 -12.498654 -0.17456332 -0.04953996 -0.19635658 -0.27779342 -12.498654 0 1309000 -12.498655 -12.498655 0.13231904 -0.10263156 0.16993925 0.32964945 -12.498655 0 1309100 -12.498657 -12.498657 -0.054764043 -0.83052823 0.020188582 0.64604752 -12.498657 0 1309200 -12.498658 -12.498658 -0.0078188784 -0.0092509445 -0.015690829 0.0014851384 -12.498658 0 1309300 -12.498658 -12.498658 0.0038274073 0.0027318177 0.0044027071 0.0043476972 -12.498658 0 1309400 -12.498658 -12.498658 -0.00063878238 0.0023312621 -0.00045053578 -0.0037970734 -12.498658 0 1309500 -12.498658 -12.498658 -8.3115615e-07 -4.7785565e-05 6.3357714e-05 -1.8065617e-05 -12.498658 0 1309536 -12.498658 -12.498658 -2.2910238e-05 4.7102207e-06 -3.9250161e-05 -3.4190773e-05 -12.498658 0 Loop time of 1.85264 on 1 procs for 807 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 = -12.4984328744 -12.4986577094 -12.4986577094 Force two-norm initial, final = 0.0647558 2.15074e-07 Force max component initial, final = 0.0632825 1.28569e-07 Final line search alpha, max atom move = 1 1.28569e-07 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7495 | 1.7495 | 1.7495 | 0.0 | 94.43 Neigh | 0.0059948 | 0.0059948 | 0.0059948 | 0.0 | 0.32 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 1.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.07703 | | | 4.16 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1309536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309536 -12.491914 -12.491914 10.260738 -1.488523 2.0680382 30.2027 -12.491914 0 1309600 -12.492425 -12.492425 0.0025535348 0.38128893 -0.29833394 -0.075294383 -12.492425 0 1309700 -12.492435 -12.492435 -0.30896887 -0.28391215 -0.22100897 -0.42198549 -12.492435 0 1309800 -12.492436 -12.492436 -0.080671963 -0.16155661 -0.14611442 0.065655146 -12.492436 0 1309900 -12.492437 -12.492437 0.19569669 0.35266354 0.057550516 0.17687601 -12.492437 0 1310000 -12.492437 -12.492437 0.0092950562 0.014936907 -0.0068091813 0.019757443 -12.492437 0 1310100 -12.492437 -12.492437 0.010425369 0.0098643062 0.018231389 0.0031804115 -12.492437 0 1310200 -12.492437 -12.492437 -0.00025541642 -3.6149741e-05 0.00050537593 -0.0012354754 -12.492437 0 1310273 -12.492437 -12.492437 -0.00050001027 -0.00040226033 -0.00049649928 -0.00060127121 -12.492437 0 Loop time of 1.52817 on 1 procs for 737 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 = -12.4919140591 -12.4924367634 -12.4924367634 Force two-norm initial, final = 0.101372 3.34955e-06 Force max component initial, final = 0.098936 1.96948e-06 Final line search alpha, max atom move = 1 1.96948e-06 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 93.37 Neigh | 0.0086753 | 0.0086753 | 0.0086753 | 0.0 | 0.57 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 1.69 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.0661 | | | 4.33 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1310273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310273 -12.484484 -12.484484 12.178574 -2.2673138 2.6142641 36.188771 -12.484484 0 1310300 -12.485142 -12.485142 0.61313183 0.82761463 0.34848347 0.66329739 -12.485142 0 1310400 -12.485206 -12.485206 -0.022195683 0.044017385 0.28871262 -0.39931705 -12.485206 0 1310500 -12.485206 -12.485206 -0.017935825 -0.017321986 -0.04405128 0.0075657917 -12.485206 0 1310600 -12.485206 -12.485206 0.013215884 0.015068538 0.0033510734 0.021228041 -12.485206 0 1310700 -12.485206 -12.485206 -0.00036739041 -0.0011858209 -0.00061080795 0.00069445761 -12.485206 0 1310705 -12.485206 -12.485206 0.0004822627 0.0010212523 0.00072560608 -0.00030007034 -12.485206 0 Loop time of 0.91582 on 1 procs for 432 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 = -12.4844835216 -12.4852061432 -12.4852061432 Force two-norm initial, final = 0.12157 4.25486e-06 Force max component initial, final = 0.118587 3.3484e-06 Final line search alpha, max atom move = 1 3.3484e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85978 | 0.85978 | 0.85978 | 0.0 | 93.88 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 1.20 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 1.23 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.04 Other | | 0.03328 | | | 3.63 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1310705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310705 -12.477112 -12.477112 12.869 -1.9205809 2.7739583 37.753622 -12.477112 0 1310800 -12.477878 -12.477878 -0.01424778 -0.060375746 0.011341049 0.0062913581 -12.477878 0 1310900 -12.477879 -12.477879 -0.0033582802 -0.036023556 0.027368721 -0.0014200055 -12.477879 0 1311000 -12.47788 -12.47788 -0.0058758468 -0.055552538 0.049755996 -0.011830999 -12.47788 0 1311100 -12.47788 -12.47788 -0.0014595649 0.00097612552 0.0036822662 -0.0090370865 -12.47788 0 1311200 -12.47788 -12.47788 -0.0053261216 0.0074693245 -0.025989091 0.002541402 -12.47788 0 1311300 -12.47788 -12.47788 -0.00064609088 -0.0016591665 -7.0357414e-05 -0.00020874867 -12.47788 0 1311400 -12.47788 -12.47788 -9.5457727e-05 -0.00036267848 -0.00035096628 0.00042727158 -12.47788 0 1311411 -12.47788 -12.47788 -2.6027095e-06 -5.5815398e-05 4.9752653e-05 -1.7453837e-06 -12.47788 0 Loop time of 1.56099 on 1 procs for 706 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4771119734 -12.4778799551 -12.4778799551 Force two-norm initial, final = 0.126746 5.4538e-07 Force max component initial, final = 0.123767 1.8308e-07 Final line search alpha, max atom move = 0.5 9.15402e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 93.88 Neigh | 0.0083838 | 0.0083838 | 0.0083838 | 0.0 | 0.54 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 1.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.06916 | | | 4.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1311411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311411 -12.481611 -12.481611 -5.8708206 -1.2668105 1.0596656 -17.405317 -12.481611 0 1311500 -12.481803 -12.481803 0.60515782 0.23267736 0.7332027 0.8495934 -12.481803 0 1311600 -12.481804 -12.481804 -0.062640533 -0.062380053 -0.024156637 -0.10138491 -12.481804 0 1311700 -12.481805 -12.481805 -0.10512869 -0.093954656 -0.13186122 -0.089570211 -12.481805 0 1311800 -12.481805 -12.481805 -0.0051646028 -0.00066927755 -0.0075986624 -0.0072258684 -12.481805 0 1311900 -12.481805 -12.481805 -0.001246041 0.0021191153 -0.0030754766 -0.0027817616 -12.481805 0 1312000 -12.481805 -12.481805 -1.6191849e-05 -6.2659939e-05 1.181823e-05 2.2661635e-06 -12.481805 0 1312100 -12.481805 -12.481805 -2.5906394e-06 -5.4018591e-06 5.0761032e-07 -2.8776694e-06 -12.481805 0 1312149 -12.481805 -12.481805 2.7644897e-06 5.041491e-06 -1.241782e-07 3.3761562e-06 -12.481805 0 Loop time of 1.69342 on 1 procs for 738 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.481611499 -12.4818050292 -12.4818050292 Force two-norm initial, final = 0.0584542 2.00948e-08 Force max component initial, final = 0.0570855 1.65311e-08 Final line search alpha, max atom move = 1 1.65311e-08 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6093 | 1.6093 | 1.6093 | 0.0 | 95.03 Neigh | 0.0085917 | 0.0085917 | 0.0085917 | 0.0 | 0.51 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 1.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.04 Other | | 0.05663 | | | 3.34 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 19 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 : 1312149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312149 -12.474404 -12.474404 11.520705 -3.3518866 3.1863339 34.727668 -12.474404 0 1312200 -12.475022 -12.475022 0.032423216 2.634913 -2.1410402 -0.3966032 -12.475022 0 1312300 -12.475054 -12.475054 -0.020837906 -0.016896332 -0.019589985 -0.0260274 -12.475054 0 1312400 -12.475054 -12.475054 0.0067216693 0.0045854009 0.025868224 -0.010288617 -12.475054 0 1312500 -12.475054 -12.475054 0.0055537512 0.0036054808 0.0057349423 0.0073208306 -12.475054 0 1312600 -12.475054 -12.475054 -0.0081557215 -0.017080096 0.0014998733 -0.0088869422 -12.475054 0 1312700 -12.475054 -12.475054 -0.00030801076 -4.49775e-05 -0.0013554134 0.00047635861 -12.475054 0 1312800 -12.475054 -12.475054 4.1205222e-05 -2.8299137e-05 0.00010580941 4.6105394e-05 -12.475054 0 1312866 -12.475054 -12.475054 -7.859747e-08 -4.2994557e-07 6.1368529e-08 1.3278463e-07 -12.475054 0 Loop time of 2.04969 on 1 procs for 717 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4744040027 -12.4750543541 -12.4750543541 Force two-norm initial, final = 0.117125 2.31011e-08 Force max component initial, final = 0.113872 5.77754e-09 Final line search alpha, max atom move = 0.5 2.88877e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9601 | 1.9601 | 1.9601 | 0.0 | 95.63 Neigh | 0.01254 | 0.01254 | 0.01254 | 0.0 | 0.61 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 0.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.04 Other | | 0.05776 | | | 2.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1312866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312866 -12.468453 -12.468453 10.393258 -3.4554876 3.0577774 31.577484 -12.468453 0 1312900 -12.468953 -12.468953 -0.49511442 0.13970687 -2.4458264 0.82077629 -12.468953 0 1313000 -12.468987 -12.468987 -0.89069464 -0.90667673 -0.81450593 -0.95090128 -12.468987 0 1313100 -12.468988 -12.468988 0.13133332 0.12117726 0.12251274 0.15030996 -12.468988 0 1313200 -12.468988 -12.468988 -0.064790775 -0.066929754 -0.071503573 -0.055938997 -12.468988 0 1313300 -12.468988 -12.468988 -0.00066821084 0.0061753738 -0.0047700356 -0.0034099708 -12.468988 0 1313400 -12.468988 -12.468988 0.017533345 0.01076349 0.026193058 0.015643485 -12.468988 0 1313500 -12.468988 -12.468988 -0.0025956572 -0.0054190567 -0.0015813757 -0.00078653911 -12.468988 0 1313600 -12.468988 -12.468988 5.3249035e-05 -0.00048136038 -7.0135462e-05 0.00071124295 -12.468988 0 1313700 -12.468988 -12.468988 0.00095350919 0.0015864386 0.0038627978 -0.0025887089 -12.468988 0 1313800 -12.468988 -12.468988 6.472184e-05 -0.00073530001 0.00053492675 0.00039453878 -12.468988 0 1313900 -12.468988 -12.468988 1.4132054e-05 0.0001109256 -6.3383216e-05 -5.1462221e-06 -12.468988 0 1314000 -12.468988 -12.468988 0.00027638615 0.00011021052 -0.00020015887 0.00091910682 -12.468988 0 1314022 -12.468988 -12.468988 -6.5617483e-05 -4.8228955e-05 -8.7881785e-05 -6.0741709e-05 -12.468988 0 Loop time of 2.36733 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.468452614 -12.4689879646 -12.4689879646 Force two-norm initial, final = 0.106679 4.14786e-07 Force max component initial, final = 0.103585 2.8838e-07 Final line search alpha, max atom move = 1 2.8838e-07 Iterations, force evaluations = 1156 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2339 | 2.2339 | 2.2339 | 0.0 | 94.37 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 0.55 Comm | 0.028831 | 0.028831 | 0.028831 | 0.0 | 1.22 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.05 Other | | 0.08999 | | | 3.80 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1314022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314022 -12.463454 -12.463454 9.5281487 -2.8557769 3.3266438 28.113579 -12.463454 0 1314100 -12.463847 -12.463847 0.93361495 2.6907168 0.63432456 -0.52419651 -12.463847 0 1314200 -12.463875 -12.463875 0.077750087 -0.094840899 -0.030979694 0.35907085 -12.463875 0 1314300 -12.463875 -12.463875 -0.01354284 0.01179635 -0.037215612 -0.015209258 -12.463875 0 1314400 -12.463875 -12.463875 -0.027910368 -0.030464812 0.016643235 -0.069909526 -12.463875 0 1314500 -12.463875 -12.463875 0.0083659228 0.0067581659 0.011124738 0.007214865 -12.463875 0 1314600 -12.463875 -12.463875 -0.00023258459 0.00044980421 -0.00065614175 -0.00049141624 -12.463875 0 1314621 -12.463875 -12.463875 -0.00031271646 -0.00016164236 -0.00016959454 -0.00060691247 -12.463875 0 Loop time of 1.25012 on 1 procs for 599 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 = -12.4634541087 -12.4638748484 -12.4638748484 Force two-norm initial, final = 0.0950221 2.17605e-06 Force max component initial, final = 0.0922584 1.99167e-06 Final line search alpha, max atom move = 1 1.99167e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 94.29 Neigh | 0.009125 | 0.009125 | 0.009125 | 0.0 | 0.73 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 1.19 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.05 Other | | 0.0467 | | | 3.74 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1314621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314621 -12.459503 -12.459503 7.1054982 -2.4278595 1.812421 21.931933 -12.459503 0 1314700 -12.459748 -12.459748 0.090157706 0.46477503 -1.1571028 0.96280094 -12.459748 0 1314800 -12.459757 -12.459757 0.44820949 0.91569226 0.32148969 0.10744653 -12.459757 0 1314900 -12.459761 -12.459761 -0.26705698 -0.17357241 -0.080852698 -0.54674582 -12.459761 0 1315000 -12.459765 -12.459765 0.049183472 0.045948267 0.049614525 0.051987624 -12.459765 0 1315100 -12.459765 -12.459765 -0.0043568725 -0.036658881 -0.022423121 0.046011385 -12.459765 0 1315200 -12.459765 -12.459765 -0.059753356 -0.061479013 -0.064080522 -0.053700533 -12.459765 0 1315300 -12.459766 -12.459766 0.01458031 0.047247055 0.031572127 -0.035078252 -12.459766 0 1315400 -12.459766 -12.459766 -0.0033848682 -0.0030967243 -0.0076317249 0.00057384447 -12.459766 0 1315500 -12.459766 -12.459766 -0.0014296703 -0.00096170887 -0.0033497385 2.2436553e-05 -12.459766 0 1315600 -12.459766 -12.459766 -0.00088925106 -0.00030038113 -0.00072844746 -0.0016389246 -12.459766 0 1315700 -12.459766 -12.459766 -0.000469571 -0.0021751375 -4.5155887e-05 0.00081158043 -12.459766 0 1315800 -12.459766 -12.459766 -0.00016270766 0.000153314 -0.00016130646 -0.00048013053 -12.459766 0 1315900 -12.459766 -12.459766 1.910285e-05 1.5646451e-05 2.5475177e-05 1.6186922e-05 -12.459766 0 1315905 -12.459766 -12.459766 -1.4871079e-05 -2.1382754e-05 -1.2529186e-05 -1.0701298e-05 -12.459766 0 Loop time of 2.6634 on 1 procs for 1284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4595028287 -12.4597656337 -12.4597656337 Force two-norm initial, final = 0.0740205 8.88172e-08 Force max component initial, final = 0.0720004 7.02202e-08 Final line search alpha, max atom move = 1 7.02202e-08 Iterations, force evaluations = 1284 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5191 | 2.5191 | 2.5191 | 0.0 | 94.58 Neigh | 0.009362 | 0.009362 | 0.009362 | 0.0 | 0.35 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 1.18 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.05 Other | | 0.1021 | | | 3.83 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1315905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315905 -12.456469 -12.456469 5.3962736 -1.8923736 1.3609561 16.720238 -12.456469 0 1316000 -12.456622 -12.456622 -0.11271081 -0.17977171 -0.1807313 0.022370564 -12.456622 0 1316100 -12.456623 -12.456623 0.0082577514 0.04914629 -0.015875901 -0.0084971349 -12.456623 0 1316200 -12.456623 -12.456623 0.0089044771 -0.01017225 0.011837104 0.025048578 -12.456623 0 1316300 -12.456623 -12.456623 2.9692791e-05 9.4582212e-05 6.4170752e-05 -6.967459e-05 -12.456623 0 1316317 -12.456623 -12.456623 6.0119277e-05 3.6992956e-05 5.5970408e-05 8.7394466e-05 -12.456623 0 Loop time of 0.821028 on 1 procs for 412 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 = -12.45646902 -12.4566233845 -12.4566233845 Force two-norm initial, final = 0.0564403 7.02576e-07 Force max component initial, final = 0.0549066 2.86988e-07 Final line search alpha, max atom move = 1 2.86988e-07 Iterations, force evaluations = 412 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77179 | 0.77179 | 0.77179 | 0.0 | 94.00 Neigh | 0.0066626 | 0.0066626 | 0.0066626 | 0.0 | 0.81 Comm | 0.010323 | 0.010323 | 0.010323 | 0.0 | 1.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.03181 | | | 3.87 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1316317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316317 -12.454405 -12.454405 3.0003046 -1.8222754 0.38347857 10.439711 -12.454405 0 1316400 -12.454471 -12.454471 0.15046797 0.16935407 0.13414107 0.14790877 -12.454471 0 1316500 -12.454472 -12.454472 0.016327644 0.013923323 0.00351919 0.03154042 -12.454472 0 1316600 -12.454472 -12.454472 0.016698231 0.0096733273 0.035589897 0.0048314699 -12.454472 0 1316700 -12.454472 -12.454472 -4.9697336e-05 0.0011260214 0.00057394042 -0.0018490539 -12.454472 0 1316714 -12.454472 -12.454472 2.8144363e-05 0.00039516261 0.00042783296 -0.00073856248 -12.454472 0 Loop time of 0.81764 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4544052028 -12.4544719453 -12.4544719453 Force two-norm initial, final = 0.0355383 3.21043e-06 Force max component initial, final = 0.0342899 2.42583e-06 Final line search alpha, max atom move = 1 2.42583e-06 Iterations, force evaluations = 397 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77327 | 0.77327 | 0.77327 | 0.0 | 94.57 Neigh | 0.0026329 | 0.0026329 | 0.0026329 | 0.0 | 0.32 Comm | 0.009726 | 0.009726 | 0.009726 | 0.0 | 1.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.05 Other | | 0.03153 | | | 3.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1316714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316714 -12.453267 -12.453267 2.0147753 -0.71681002 0.48197595 6.2791601 -12.453267 0 1316800 -12.453288 -12.453288 -0.10407412 0.085915297 -0.11334929 -0.28478835 -12.453288 0 1316900 -12.453289 -12.453289 0.17019816 0.25663919 0.17554468 0.078410613 -12.453289 0 1317000 -12.453289 -12.453289 0.11460935 0.091066035 0.099057407 0.15370462 -12.453289 0 1317100 -12.45329 -12.45329 -0.1418246 -0.13632174 -0.12538117 -0.1637709 -12.45329 0 1317200 -12.45329 -12.45329 0.00058133213 0.00053183483 0.00037960782 0.00083255372 -12.45329 0 1317300 -12.45329 -12.45329 -9.2035065e-07 3.1334186e-05 0.00022529265 -0.00025938788 -12.45329 0 1317400 -12.45329 -12.45329 -5.7661745e-06 -7.167096e-06 -1.3890339e-05 3.7589119e-06 -12.45329 0 1317404 -12.45329 -12.45329 -1.734248e-06 -1.1851571e-06 -1.9042131e-06 -2.1133738e-06 -12.45329 0 Loop time of 1.3868 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4532670946 -12.4532895314 -12.4532895314 Force two-norm initial, final = 0.0211932 1.10278e-08 Force max component initial, final = 0.020627 6.94243e-09 Final line search alpha, max atom move = 1 6.94243e-09 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3119 | 1.3119 | 1.3119 | 0.0 | 94.60 Neigh | 0.0035589 | 0.0035589 | 0.0035589 | 0.0 | 0.26 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 1.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.05 Other | | 0.05383 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1317404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317404 -12.453053 -12.453053 0.39351311 -0.11811489 0.081067108 1.2175871 -12.453053 0 1317500 -12.453054 -12.453054 0.024229087 0.041160366 0.012714141 0.018812755 -12.453054 0 1317600 -12.453054 -12.453054 0.00019849185 -0.00032436659 0.0014694198 -0.00054957761 -12.453054 0 1317700 -12.453054 -12.453054 4.9579494e-05 0.00020298616 5.635421e-05 -0.00011060189 -12.453054 0 1317800 -12.453054 -12.453054 -9.3624525e-05 8.0800532e-05 9.2019421e-05 -0.00045369353 -12.453054 0 1317883 -12.453054 -12.453054 -1.3928669e-05 -1.9346009e-05 -1.7309381e-05 -5.1306163e-06 -12.453054 0 Loop time of 1.06545 on 1 procs for 479 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 = -12.4530530136 -12.4530538731 -12.4530538731 Force two-norm initial, final = 0.00409992 1.02008e-07 Force max component initial, final = 0.00400012 6.35583e-08 Final line search alpha, max atom move = 1 6.35583e-08 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011739 | 0.011739 | 0.011739 | 0.0 | 1.10 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.03939 | | | 3.70 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317883 -12.453755 -12.453755 -1.1848261 0.4644229 -0.30613025 -3.7127709 -12.453755 0 1317900 -12.453762 -12.453762 0.11543884 -0.19003154 -0.50506511 1.0414132 -12.453762 0 1318000 -12.453763 -12.453763 -0.048160529 -0.074109885 -0.074835287 0.0044635862 -12.453763 0 1318100 -12.453763 -12.453763 -0.0014660072 -0.00079857027 -0.00095479807 -0.0026446532 -12.453763 0 1318200 -12.453763 -12.453763 0.0005736789 0.001580872 0.00066591963 -0.00052575494 -12.453763 0 1318238 -12.453763 -12.453763 1.2229605e-08 2.032676e-06 -2.4647242e-06 4.6873697e-07 -12.453763 0 Loop time of 0.675301 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4537547153 -12.4537628294 -12.4537628294 Force two-norm initial, final = 0.0125519 2.77005e-07 Force max component initial, final = 0.0121977 7.20366e-08 Final line search alpha, max atom move = 0.5 3.60183e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63959 | 0.63959 | 0.63959 | 0.0 | 94.71 Neigh | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.13 Comm | 0.0081251 | 0.0081251 | 0.0081251 | 0.0 | 1.20 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.05 Other | | 0.02629 | | | 3.89 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1318238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318238 -12.455379 -12.455379 -2.7230951 1.0173523 -0.68420915 -8.5024283 -12.455379 0 1318300 -12.455422 -12.455422 0.16097095 0.34581742 0.011946723 0.1251487 -12.455422 0 1318400 -12.455422 -12.455422 -0.0025034924 0.0018455206 -0.0088289476 -0.00052705023 -12.455422 0 1318500 -12.455422 -12.455422 0.00031859254 0.00070135743 0.00010565092 0.00014876927 -12.455422 0 1318581 -12.455422 -12.455422 0.00050821715 -2.4916518e-05 0.00026335092 0.001286217 -12.455422 0 Loop time of 0.749896 on 1 procs for 343 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4553785339 -12.4554219279 -12.4554219279 Force two-norm initial, final = 0.0287222 4.32659e-06 Force max component initial, final = 0.0279319 4.22545e-06 Final line search alpha, max atom move = 1 4.22545e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70769 | 0.70769 | 0.70769 | 0.0 | 94.37 Neigh | 0.0038652 | 0.0038652 | 0.0038652 | 0.0 | 0.52 Comm | 0.0089421 | 0.0089421 | 0.0089421 | 0.0 | 1.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.05 Other | | 0.02899 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1318581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318581 -12.457936 -12.457936 -4.2201843 1.5278907 -1.0562037 -13.13224 -12.457936 0 1318600 -12.458031 -12.458031 0.076379115 0.43856676 0.065274366 -0.27470379 -12.458031 0 1318700 -12.45805 -12.45805 0.015134433 0.054527926 -0.092659493 0.083534865 -12.45805 0 1318800 -12.45805 -12.45805 0.037381241 0.01436101 0.059059374 0.038723338 -12.45805 0 1318900 -12.45805 -12.45805 -0.013946859 -0.030516207 0.0092019192 -0.020526288 -12.45805 0 1319000 -12.45805 -12.45805 -0.00080227678 0.00038379081 -0.0036437 0.00085307889 -12.45805 0 1319089 -12.45805 -12.45805 3.2108052e-05 0.00018840914 -0.00010060621 8.5212283e-06 -12.45805 0 Loop time of 1.13892 on 1 procs for 508 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 = -12.4579360267 -12.4580501011 -12.4580501011 Force two-norm initial, final = 0.0443455 1.09327e-06 Force max component initial, final = 0.0431364 6.18733e-07 Final line search alpha, max atom move = 1 6.18733e-07 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 94.83 Neigh | 0.004519 | 0.004519 | 0.004519 | 0.0 | 0.40 Comm | 0.013215 | 0.013215 | 0.013215 | 0.0 | 1.16 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.04 Other | | 0.04058 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1319089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319089 -12.461463 -12.461463 -5.6877131 1.9930568 -1.4360717 -17.620124 -12.461463 0 1319100 -12.46162 -12.46162 -0.82177431 -1.150459 -0.27921069 -1.0356532 -12.46162 0 1319200 -12.461656 -12.461656 0.0035403672 0.18114775 0.058437506 -0.22896415 -12.461656 0 1319300 -12.461656 -12.461656 0.09004773 0.10414123 0.066871057 0.099130906 -12.461656 0 1319400 -12.461657 -12.461657 -0.063022019 0.0037541215 -0.14220302 -0.050617157 -12.461657 0 1319500 -12.461657 -12.461657 -0.0070406547 0.012253723 0.032687985 -0.066063672 -12.461657 0 1319600 -12.461657 -12.461657 7.25231e-06 0.00043477905 -0.0065243336 0.0061113115 -12.461657 0 1319700 -12.461657 -12.461657 3.8740144e-06 -0.00019469395 0.00045626404 -0.00024994805 -12.461657 0 1319795 -12.461657 -12.461657 1.5084056e-07 9.3089208e-07 -5.0455984e-07 2.6189436e-08 -12.461657 0 Loop time of 1.67809 on 1 procs for 706 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4614630996 -12.4616567209 -12.4616567209 Force two-norm initial, final = 0.0594818 2.27933e-07 Force max component initial, final = 0.0578658 4.96917e-08 Final line search alpha, max atom move = 0.5 2.48458e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 94.61 Neigh | 0.011994 | 0.011994 | 0.011994 | 0.0 | 0.71 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 1.15 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.05821 | | | 3.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1319795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319795 -12.465964 -12.465964 -6.4062983 3.2111026 -1.6145713 -20.815426 -12.465964 0 1319800 -12.466156 -12.466156 -5.4145671 -1.3131697 -3.0834032 -11.847129 -12.466156 0 1319900 -12.466246 -12.466246 0.33227285 0.2551575 0.85804868 -0.11638763 -12.466246 0 1320000 -12.466251 -12.466251 -0.52147567 -0.48219968 -0.97202545 -0.11020188 -12.466251 0 1320100 -12.466252 -12.466252 0.089051317 0.10616129 -0.20959765 0.37059031 -12.466252 0 1320200 -12.466252 -12.466252 -0.0054443737 -0.0059674294 -0.0052274217 -0.0051382699 -12.466252 0 1320300 -12.466252 -12.466252 -0.00033025165 -0.00067266155 -0.00065391294 0.00033581953 -12.466252 0 1320353 -12.466252 -12.466252 9.0663117e-05 0.00013355317 0.00034183341 -0.00020339723 -12.466252 0 Loop time of 1.1782 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4659640611 -12.4662524971 -12.4662524971 Force two-norm initial, final = 0.0706969 1.98845e-06 Force max component initial, final = 0.0683421 1.12204e-06 Final line search alpha, max atom move = 1 1.12204e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 93.92 Neigh | 0.0108 | 0.0108 | 0.0108 | 0.0 | 0.92 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 1.23 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.04566 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1320353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320353 -12.471374 -12.471374 -8.3209282 2.8560446 -2.3924074 -25.426422 -12.471374 0 1320400 -12.471777 -12.471777 0.00026125283 -0.51008042 0.13250125 0.37836293 -12.471777 0 1320500 -12.471795 -12.471795 0.05719002 0.039394033 0.29136813 -0.1591921 -12.471795 0 1320600 -12.471796 -12.471796 -0.0010063786 -0.00013390873 -0.00010589879 -0.0027793283 -12.471796 0 1320700 -12.471796 -12.471796 -0.00056367336 0.0011480863 -0.0013509677 -0.0014881387 -12.471796 0 1320800 -12.471796 -12.471796 -9.9796934e-06 -0.00019411153 -0.00017934721 0.00034351966 -12.471796 0 1320900 -12.471796 -12.471796 -1.2362028e-06 6.8779954e-05 0.000442618 -0.00051510657 -12.471796 0 1320960 -12.471796 -12.471796 1.7999235e-06 -8.3524858e-06 -5.9105173e-05 7.2857429e-05 -12.471796 0 Loop time of 1.6008 on 1 procs for 607 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 = -12.4713743105 -12.4717956356 -12.4717956356 Force two-norm initial, final = 0.0859105 3.13317e-07 Force max component initial, final = 0.0834568 2.39144e-07 Final line search alpha, max atom move = 1 2.39144e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 92.71 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 1.82 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 0.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.07237 | | | 4.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1320960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320960 -12.477646 -12.477646 -10.032261 1.7013902 -2.5088637 -29.289308 -12.477646 0 1321000 -12.478159 -12.478159 0.1535138 2.6847409 -2.7189577 0.49475812 -12.478159 0 1321100 -12.478198 -12.478198 0.24887622 0.44956189 0.32696678 -0.029900032 -12.478198 0 1321200 -12.478199 -12.478199 -0.0086384711 -0.034994591 -0.024883231 0.033962409 -12.478199 0 1321300 -12.478199 -12.478199 -0.021369555 0.011228103 0.020276236 -0.095613003 -12.478199 0 1321400 -12.478199 -12.478199 -0.0089862498 -0.04309531 -0.018227731 0.034364292 -12.478199 0 1321500 -12.478199 -12.478199 0.016285824 0.036188205 0.0064832639 0.0061860038 -12.478199 0 1321600 -12.478199 -12.478199 -0.0080739674 -0.0025358999 -0.016114059 -0.0055719429 -12.478199 0 1321700 -12.478199 -12.478199 -0.00045452135 -0.0038499392 0.00033998094 0.0021463942 -12.478199 0 1321746 -12.478199 -12.478199 -0.00033275923 0.00030278948 -0.000736459 -0.00056460816 -12.478199 0 Loop time of 2.06768 on 1 procs for 786 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 = -12.4776460703 -12.4781988521 -12.4781988521 Force two-norm initial, final = 0.0983702 3.40264e-06 Force max component initial, final = 0.0961006 2.41546e-06 Final line search alpha, max atom move = 1 2.41546e-06 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9764 | 1.9764 | 1.9764 | 0.0 | 95.59 Neigh | 0.011546 | 0.011546 | 0.011546 | 0.0 | 0.56 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 0.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.04 Other | | 0.05979 | | | 2.89 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1321746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321746 -12.484536 -12.484536 -9.9836786 2.7344576 -2.6996308 -29.985863 -12.484536 0 1321800 -12.48513 -12.48513 -0.68758109 -2.1471396 0.39698739 -0.31259104 -12.48513 0 1321900 -12.485148 -12.485148 -0.0044353816 0.02404993 -0.0023462703 -0.035009805 -12.485148 0 1322000 -12.485148 -12.485148 0.038337672 -0.0065339025 0.069796299 0.051750619 -12.485148 0 1322100 -12.485148 -12.485148 -0.017764636 -0.023027112 -0.01095901 -0.019307785 -12.485148 0 1322200 -12.485148 -12.485148 0.00056181182 0.00050468729 0.00055788385 0.00062286431 -12.485148 0 1322300 -12.485148 -12.485148 0.00015949688 -3.5410176e-05 4.083738e-06 0.00050981706 -12.485148 0 1322392 -12.485148 -12.485148 -4.153428e-07 -3.0929284e-08 2.2497473e-07 -1.4400739e-06 -12.485148 0 Loop time of 1.38131 on 1 procs for 646 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 = -12.4845356828 -12.4851479115 -12.4851479115 Force two-norm initial, final = 0.10107 9.32859e-09 Force max component initial, final = 0.098344 4.72311e-09 Final line search alpha, max atom move = 1 4.72311e-09 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3068 | 1.3068 | 1.3068 | 0.0 | 94.61 Neigh | 0.011947 | 0.011947 | 0.011947 | 0.0 | 0.86 Comm | 0.015493 | 0.015493 | 0.015493 | 0.0 | 1.12 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.04 Other | | 0.04636 | | | 3.36 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1322392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322392 -12.491526 -12.491526 -9.8969883 2.5035231 -2.7549566 -29.439531 -12.491526 0 1322400 -12.491922 -12.491922 0.96849651 0.93931768 0.96399373 1.0021781 -12.491922 0 1322500 -12.492119 -12.492119 -0.092445326 -0.028644322 -0.057166291 -0.19152536 -12.492119 0 1322600 -12.49212 -12.49212 -0.029890306 -0.0076255474 -0.017559273 -0.064486098 -12.49212 0 1322700 -12.49212 -12.49212 -0.01661461 -0.068136776 -0.0607349 0.079027846 -12.49212 0 1322800 -12.49212 -12.49212 -0.0062932188 -0.02160191 0.0011972845 0.0015249694 -12.49212 0 1322900 -12.49212 -12.49212 0.0050564891 0.0048318076 0.004908739 0.0054289209 -12.49212 0 1323000 -12.49212 -12.49212 -0.00030334764 -0.001384102 -0.0046766919 0.0051507511 -12.49212 0 1323100 -12.49212 -12.49212 0.0045299733 0.0048910814 0.0050867824 0.0036120562 -12.49212 0 1323115 -12.49212 -12.49212 -0.0010433907 -0.0010704303 -0.00022796442 -0.0018317774 -12.49212 0 Loop time of 1.60298 on 1 procs for 723 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4915257864 -12.4921200896 -12.4921200896 Force two-norm initial, final = 0.0992128 7.46042e-06 Force max component initial, final = 0.0965094 6.00537e-06 Final line search alpha, max atom move = 1 6.00537e-06 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4901 | 1.4901 | 1.4901 | 0.0 | 92.96 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 1.43 Comm | 0.01839 | 0.01839 | 0.01839 | 0.0 | 1.15 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Other | | 0.07069 | | | 4.41 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1323115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323115 -12.49776 -12.49776 -7.9929067 3.1885915 -2.4771143 -24.690197 -12.49776 0 1323200 -12.498212 -12.498212 0.2964498 -1.5245518 1.8137647 0.6001365 -12.498212 0 1323300 -12.498221 -12.498221 0.0018375902 0.022428356 0.00065939217 -0.017574978 -12.498221 0 1323400 -12.498221 -12.498221 -0.047539415 -0.091742457 -0.05048918 -0.00038660768 -12.498221 0 1323500 -12.498221 -12.498221 0.00051603566 0.00068246283 0.00066053086 0.0002051133 -12.498221 0 1323529 -12.498221 -12.498221 0.00038434665 0.00032102539 0.00039749769 0.00043451687 -12.498221 0 Loop time of 1.28152 on 1 procs for 414 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 = -12.4977599491 -12.4982208045 -12.4982208045 Force two-norm initial, final = 0.0837304 2.47516e-06 Force max component initial, final = 0.0809074 1.42396e-06 Final line search alpha, max atom move = 1 1.42396e-06 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 94.73 Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.99 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 0.86 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.03 Other | | 0.0432 | | | 3.37 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1323529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323529 -12.502251 -12.502251 -5.7208519 1.730038 -1.9279496 -16.964644 -12.502251 0 1323600 -12.502449 -12.502449 0.15881621 -0.29750793 0.078014857 0.6959417 -12.502449 0 1323700 -12.502454 -12.502454 0.082916674 0.18035961 0.45398802 -0.3855976 -12.502454 0 1323800 -12.502455 -12.502455 0.089800219 -0.24354378 0.015386138 0.4975583 -12.502455 0 1323900 -12.502456 -12.502456 -0.1362609 -0.10526816 -0.26109822 -0.04241632 -12.502456 0 1324000 -12.502456 -12.502456 -0.022297466 -0.015565552 -0.045862195 -0.0054646512 -12.502456 0 1324100 -12.502456 -12.502456 -0.0023664499 0.00067259638 -0.0025893864 -0.0051825598 -12.502456 0 1324200 -12.502456 -12.502456 -0.00059784587 -0.00034335245 -0.00032472661 -0.0011254585 -12.502456 0 1324300 -12.502456 -12.502456 2.3428441e-06 -5.1228702e-05 -5.3499606e-05 0.00011175684 -12.502456 0 1324400 -12.502456 -12.502456 9.166577e-08 9.5287936e-08 1.0981761e-07 6.9891767e-08 -12.502456 0 1324500 -12.502456 -12.502456 -8.7389317e-10 -1.246012e-09 2.4264848e-09 -3.8021523e-09 -12.502456 0 1324502 -12.502456 -12.502456 4.9199741e-09 1.279278e-09 -7.3299301e-09 2.0810574e-08 -12.502456 0 Loop time of 2.29142 on 1 procs for 973 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5022507303 -12.5024560981 -12.5024560981 Force two-norm initial, final = 0.057464 7.26916e-11 Force max component initial, final = 0.0555714 6.81733e-11 Final line search alpha, max atom move = 1 6.81733e-11 Iterations, force evaluations = 973 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1788 | 2.1788 | 2.1788 | 0.0 | 95.08 Neigh | 0.0070553 | 0.0070553 | 0.0070553 | 0.0 | 0.31 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 1.07 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.07989 | | | 3.49 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1324502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324502 -12.503754 -12.503754 -1.8803886 0.5810755 -0.7593031 -5.4629383 -12.503754 0 1324600 -12.503773 -12.503773 0.0028288376 0.023330116 0.0051645769 -0.02000818 -12.503773 0 1324700 -12.503773 -12.503773 0.00049086738 -0.00070752188 0.00083535544 0.0013447686 -12.503773 0 1324800 -12.503773 -12.503773 -0.00013783247 -0.00083279437 -0.00096815358 0.0013874505 -12.503773 0 1324900 -12.503773 -12.503773 0.00018085248 0.00015863822 -9.594839e-06 0.00039351405 -12.503773 0 1324907 -12.503773 -12.503773 2.3258907e-05 -0.00043931527 -8.4358678e-05 0.00059345067 -12.503773 0 Loop time of 1.41931 on 1 procs for 405 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5037536091 -12.5037730703 -12.5037730703 Force two-norm initial, final = 0.0185342 2.74264e-06 Force max component initial, final = 0.0178912 1.94359e-06 Final line search alpha, max atom move = 1 1.94359e-06 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 95.69 Neigh | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.13 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 1.83 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.03 Other | | 0.03289 | | | 2.32 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1324907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324907 -12.501707 -12.501707 3.1545506 -0.34571914 0.59928865 9.2100824 -12.501707 0 1325000 -12.50176 -12.50176 0.059877239 0.017575993 0.014389744 0.14766598 -12.50176 0 1325100 -12.50176 -12.50176 0.18799706 0.31528867 0.22840134 0.020301177 -12.50176 0 1325200 -12.50176 -12.50176 0.033741246 0.025513084 0.054793933 0.02091672 -12.50176 0 1325300 -12.501761 -12.501761 0.022064042 0.048013654 0.0065101048 0.011668367 -12.501761 0 1325400 -12.501761 -12.501761 -0.0015479655 -0.0024162858 -0.001389834 -0.00083777663 -12.501761 0 1325500 -12.501761 -12.501761 -0.00025932423 -0.0002831648 -0.00020120732 -0.00029360056 -12.501761 0 1325600 -12.501761 -12.501761 -4.8088883e-07 -2.5528492e-06 -2.7009126e-07 1.3802739e-06 -12.501761 0 1325613 -12.501761 -12.501761 1.8754148e-09 8.5211542e-08 -3.7834384e-08 -4.1750913e-08 -12.501761 0 Loop time of 1.47617 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5017072738 -12.5017605615 -12.5017605615 Force two-norm initial, final = 0.0308974 4.1861e-09 Force max component initial, final = 0.0301611 8.59465e-10 Final line search alpha, max atom move = 0.5 4.29732e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 94.75 Neigh | 0.0031502 | 0.0031502 | 0.0031502 | 0.0 | 0.21 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 1.17 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.05629 | | | 3.81 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1325613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325613 -12.496667 -12.496667 8.069199 -0.53837661 1.9368444 22.809129 -12.496667 0 1325700 -12.496967 -12.496967 -0.60312883 -0.52124137 -0.22134671 -1.0667984 -12.496967 0 1325800 -12.496974 -12.496974 0.2977816 0.65215527 -0.20605565 0.44724519 -12.496974 0 1325900 -12.496975 -12.496975 -0.0094194184 -0.03037592 -0.10701156 0.10912923 -12.496975 0 1326000 -12.496976 -12.496976 0.045545462 0.058201761 0.024573914 0.053860711 -12.496976 0 1326100 -12.496976 -12.496976 0.0051923638 0.0066051584 0.0054786789 0.0034932541 -12.496976 0 1326200 -12.496976 -12.496976 0.0003580973 -0.00087705211 -0.0011214099 0.0030727539 -12.496976 0 1326300 -12.496976 -12.496976 -0.00060696149 -0.00058852951 -0.00080154902 -0.00043080596 -12.496976 0 1326400 -12.496976 -12.496976 6.5746699e-05 2.244782e-06 -5.3888386e-05 0.0002488837 -12.496976 0 1326500 -12.496976 -12.496976 1.4579801e-06 2.4708228e-06 1.6290125e-06 2.7410495e-07 -12.496976 0 1326569 -12.496976 -12.496976 -2.1420519e-07 -2.3468121e-07 -1.356396e-08 -3.943704e-07 -12.496976 0 Loop time of 1.94469 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4966674902 -12.4969759862 -12.4969759862 Force two-norm initial, final = 0.0765849 1.95135e-09 Force max component initial, final = 0.0747033 1.29156e-09 Final line search alpha, max atom move = 1 1.29156e-09 Iterations, force evaluations = 956 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8361 | 1.8361 | 1.8361 | 0.0 | 94.42 Neigh | 0.0086491 | 0.0086491 | 0.0086491 | 0.0 | 0.44 Comm | 0.02359 | 0.02359 | 0.02359 | 0.0 | 1.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.07523 | | | 3.87 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1326569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326569 -12.489865 -12.489865 10.819418 -2.1877045 2.6820569 31.963901 -12.489865 0 1326600 -12.490386 -12.490386 1.2315095 -0.35906007 2.9379079 1.1156805 -12.490386 0 1326700 -12.490443 -12.490443 0.067589027 0.046181067 0.074967314 0.081618701 -12.490443 0 1326800 -12.490444 -12.490444 -0.00083203084 0.003487328 -0.0039553076 -0.0020281129 -12.490444 0 1326900 -12.490444 -12.490444 -0.002152553 -0.0049972456 -0.00062177023 -0.00083864318 -12.490444 0 1327000 -12.490444 -12.490444 0.00040862429 0.0036300387 -0.0027193879 0.00031522206 -12.490444 0 1327082 -12.490444 -12.490444 -0.00042756531 0.00048289963 -0.0012564406 -0.00050915493 -12.490444 0 Loop time of 1.05282 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4898650105 -12.4904436585 -12.4904436585 Force two-norm initial, final = 0.107515 4.84083e-06 Force max component initial, final = 0.104715 4.11739e-06 Final line search alpha, max atom move = 1 4.11739e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98756 | 0.98756 | 0.98756 | 0.0 | 93.80 Neigh | 0.010465 | 0.010465 | 0.010465 | 0.0 | 0.99 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 1.27 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.04087 | | | 3.88 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1327082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327082 -12.482511 -12.482511 12.501008 -2.7268957 3.8667665 36.363152 -12.482511 0 1327100 -12.483143 -12.483143 -0.98078319 -0.55736588 -0.37846235 -2.0065213 -12.483143 0 1327200 -12.483234 -12.483234 0.16208339 0.067524691 -0.11552045 0.53424593 -12.483234 0 1327300 -12.483239 -12.483239 0.07250517 0.18563376 -0.007652658 0.039534411 -12.483239 0 1327400 -12.48324 -12.48324 0.046219486 0.0075166412 0.079814874 0.051326942 -12.48324 0 1327500 -12.48324 -12.48324 -0.015951079 -0.027063855 -0.025057274 0.0042678905 -12.48324 0 1327600 -12.48324 -12.48324 0.00158696 0.0010454685 0.0046249476 -0.00090953598 -12.48324 0 1327700 -12.48324 -12.48324 -0.0016025198 -0.00052069941 -0.0048314156 0.00054455566 -12.48324 0 1327800 -12.48324 -12.48324 5.6256992e-06 -4.0223457e-05 3.3498959e-05 2.3601595e-05 -12.48324 0 1327886 -12.48324 -12.48324 -0.00038320104 -0.00016588963 4.7216266e-05 -0.0010309298 -12.48324 0 Loop time of 1.78424 on 1 procs for 804 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 = -12.4825114954 -12.4832399722 -12.4832399722 Force two-norm initial, final = 0.122603 3.42857e-06 Force max component initial, final = 0.119171 3.37847e-06 Final line search alpha, max atom move = 1 3.37847e-06 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6633 | 1.6633 | 1.6633 | 0.0 | 93.22 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 0.80 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 1.15 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.04 Other | | 0.08526 | | | 4.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1327886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327886 -12.475475 -12.475475 12.064465 -3.1301187 2.98675 36.336763 -12.475475 0 1327900 -12.47605 -12.47605 0.69153461 -0.045718301 0.22959266 1.8907295 -12.47605 0 1328000 -12.476179 -12.476179 0.79726105 0.98039524 0.24682614 1.1645618 -12.476179 0 1328100 -12.476183 -12.476183 -0.014868551 0.055349194 -0.22799698 0.12804213 -12.476183 0 1328200 -12.476184 -12.476184 -0.21875306 -0.35838599 -0.24235207 -0.055521111 -12.476184 0 1328300 -12.476186 -12.476186 0.05959452 0.2023315 -0.06620577 0.042657828 -12.476186 0 1328400 -12.476186 -12.476186 -0.0030513361 -0.075817704 0.038062249 0.028601447 -12.476186 0 1328500 -12.476186 -12.476186 0.0049807872 -0.0076650499 0.031065008 -0.0084575967 -12.476186 0 1328600 -12.476186 -12.476186 -0.0018340974 -0.0055437309 0.0038660479 -0.0038246092 -12.476186 0 1328611 -12.476186 -12.476186 6.5142796e-05 -9.8496231e-05 -0.00029219418 0.0005861188 -12.476186 0 Loop time of 1.89902 on 1 procs for 725 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 = -12.4754751887 -12.4761863903 -12.4761863903 Force two-norm initial, final = 0.122348 3.99889e-06 Force max component initial, final = 0.119137 1.92162e-06 Final line search alpha, max atom move = 1 1.92162e-06 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7693 | 1.7693 | 1.7693 | 0.0 | 93.17 Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 0.67 Comm | 0.046987 | 0.046987 | 0.046987 | 0.0 | 2.47 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.06911 | | | 3.64 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1328611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328611 -12.469101 -12.469101 11.461994 -2.7635501 3.2412051 33.908327 -12.469101 0 1328700 -12.469721 -12.469721 0.18336933 0.42175774 0.16429642 -0.035946172 -12.469721 0 1328800 -12.469723 -12.469723 -0.10659562 -0.18685625 0.043721483 -0.17665208 -12.469723 0 1328900 -12.469723 -12.469723 -0.052291815 -0.10077374 -0.12130894 0.065207229 -12.469723 0 1329000 -12.469724 -12.469724 0.18848223 0.14910013 0.23906785 0.1772787 -12.469724 0 1329100 -12.469724 -12.469724 -0.00032488302 -0.00089961871 -0.0010186132 0.00094358284 -12.469724 0 1329200 -12.469724 -12.469724 0.00078047089 0.00072287455 0.00081639663 0.0008021415 -12.469724 0 1329300 -12.469724 -12.469724 -0.00023140604 0.00012132958 0.0001063187 -0.00092186641 -12.469724 0 1329327 -12.469724 -12.469724 1.1503574e-07 -5.3142717e-06 4.8866109e-06 7.7276806e-07 -12.469724 0 Loop time of 1.51828 on 1 procs for 716 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4691010482 -12.4697236464 -12.4697236464 Force two-norm initial, final = 0.114253 2.73087e-07 Force max component initial, final = 0.111223 4.81149e-08 Final line search alpha, max atom move = 0.5 2.40574e-08 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 94.32 Neigh | 0.0099573 | 0.0099573 | 0.0099573 | 0.0 | 0.66 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 1.19 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.05743 | | | 3.78 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1329327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329327 -12.463698 -12.463698 9.2821462 -3.5686867 2.0325641 29.382561 -12.463698 0 1329400 -12.464152 -12.464152 0.10315442 0.083106455 0.11122153 0.11513526 -12.464152 0 1329500 -12.464161 -12.464161 -0.064171983 -0.13467522 0.092155128 -0.14999586 -12.464161 0 1329600 -12.464161 -12.464161 0.033605753 0.067512879 -0.091353271 0.12465765 -12.464161 0 1329700 -12.464161 -12.464161 0.027184319 0.020117023 0.046135278 0.015300657 -12.464161 0 1329800 -12.464161 -12.464161 -0.0013846268 -0.0055437013 -0.002593314 0.003983135 -12.464161 0 1329900 -12.464161 -12.464161 4.0827165e-05 3.0083655e-05 0.00013322009 -4.082225e-05 -12.464161 0 1330000 -12.464161 -12.464161 3.3788912e-06 -1.7387355e-05 6.2486023e-06 2.1275426e-05 -12.464161 0 1330033 -12.464161 -12.464161 3.0674504e-09 -1.4400256e-08 1.8219552e-08 5.3830555e-09 -12.464161 0 Loop time of 1.44107 on 1 procs for 706 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 = -12.4636979853 -12.4641613169 -12.4641613169 Force two-norm initial, final = 0.0991817 2.784e-09 Force max component initial, final = 0.0964214 7.08913e-10 Final line search alpha, max atom move = 0.5 3.54457e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 94.14 Neigh | 0.011378 | 0.011378 | 0.011378 | 0.0 | 0.79 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 1.21 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.05483 | | | 3.80 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330033 -12.459258 -12.459258 8.631298 -2.0542937 2.3712357 25.576952 -12.459258 0 1330100 -12.459595 -12.459595 0.25981078 0.29486171 0.28410741 0.20046321 -12.459595 0 1330200 -12.459599 -12.459599 -0.044387842 -0.066964895 -0.020055982 -0.046142649 -12.459599 0 1330300 -12.459599 -12.459599 -0.009652844 -0.00050523981 -0.028128363 -0.00032492884 -12.459599 0 1330400 -12.4596 -12.4596 -0.081238313 -0.067719996 -0.12493424 -0.051060703 -12.4596 0 1330500 -12.4596 -12.4596 -0.0027649503 -0.0099947465 -0.0029810508 0.0046809463 -12.4596 0 1330600 -12.4596 -12.4596 -0.00028663417 0.0052413973 -0.006504293 0.00040299323 -12.4596 0 1330660 -12.4596 -12.4596 -0.00049592403 -0.0014398045 0.00035927228 -0.00040723983 -12.4596 0 Loop time of 1.32559 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 = -12.4592582941 -12.4595995842 -12.4595995842 Force two-norm initial, final = 0.0860692 5.13458e-06 Force max component initial, final = 0.0839631 4.72832e-06 Final line search alpha, max atom move = 1 4.72832e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2455 | 1.2455 | 1.2455 | 0.0 | 93.96 Neigh | 0.012497 | 0.012497 | 0.012497 | 0.0 | 0.94 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 1.23 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.05058 | | | 3.82 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330660 -12.455799 -12.455799 6.2194037 -2.0960058 1.4315778 19.322639 -12.455799 0 1330700 -12.455988 -12.455988 -0.55217616 -1.838831 -0.20800617 0.3903087 -12.455988 0 1330800 -12.456004 -12.456004 0.022009911 -0.062317773 0.19617613 -0.067828624 -12.456004 0 1330900 -12.456004 -12.456004 0.012389111 -0.029080674 0.02274372 0.043504286 -12.456004 0 1331000 -12.456004 -12.456004 0.00053837771 0.0032811301 -0.0062461326 0.0045801356 -12.456004 0 1331100 -12.456004 -12.456004 0.0003344774 6.9142457e-05 -7.5546305e-05 0.001009836 -12.456004 0 1331200 -12.456004 -12.456004 0.00018602723 0.00027659281 0.00021317804 6.8310843e-05 -12.456004 0 1331209 -12.456004 -12.456004 -0.00015210075 -0.00020246517 -0.00023632611 -1.7510982e-05 -12.456004 0 Loop time of 1.16003 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4557994802 -12.4560038111 -12.4560038111 Force two-norm initial, final = 0.0651583 1.06093e-06 Force max component initial, final = 0.0634532 7.76246e-07 Final line search alpha, max atom move = 1 7.76246e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 94.64 Neigh | 0.0034864 | 0.0034864 | 0.0034864 | 0.0 | 0.30 Comm | 0.013664 | 0.013664 | 0.013664 | 0.0 | 1.18 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.04434 | | | 3.82 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1331209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331209 -12.453286 -12.453286 3.8191663 -2.0725982 0.50385077 13.026246 -12.453286 0 1331300 -12.453385 -12.453385 0.049205192 0.11470651 -0.058439837 0.091348905 -12.453385 0 1331400 -12.453386 -12.453386 -0.11568363 -0.14709407 -0.21708181 0.017124976 -12.453386 0 1331500 -12.453386 -12.453386 0.048490328 -0.083622016 0.10999325 0.11909975 -12.453386 0 1331600 -12.453387 -12.453387 0.015690611 0.022354522 0.0064973234 0.018219988 -12.453387 0 1331700 -12.453387 -12.453387 -0.0018345656 0.0072618847 0.0015326991 -0.014298281 -12.453387 0 1331800 -12.453387 -12.453387 -0.00019898121 0.00049614548 0.0018631363 -0.0029562254 -12.453387 0 1331851 -12.453387 -12.453387 -0.00055611364 -0.00066286892 -0.00048553382 -0.00051993819 -12.453387 0 Loop time of 1.33352 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4532856406 -12.453386646 -12.453386646 Force two-norm initial, final = 0.0442158 3.21336e-06 Force max component initial, final = 0.0427875 2.17775e-06 Final line search alpha, max atom move = 1 2.17775e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 94.41 Neigh | 0.006144 | 0.006144 | 0.006144 | 0.0 | 0.46 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 1.20 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.05166 | | | 3.87 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 15 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 : 1331851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331851 -12.451705 -12.451705 2.8151661 -0.98683938 0.61827685 8.8140608 -12.451705 0 1331900 -12.451747 -12.451747 -0.46805965 0.29270042 -1.1335671 -0.56331223 -12.451747 0 1332000 -12.451748 -12.451748 0.054719808 0.2114553 0.065115126 -0.112411 -12.451748 0 1332100 -12.451748 -12.451748 0.0075946636 -0.0057063427 0.03858507 -0.010094736 -12.451748 0 1332200 -12.451748 -12.451748 0.0075069802 -0.016604255 -0.020059821 0.059185016 -12.451748 0 1332300 -12.451748 -12.451748 0.0067883721 0.0060614792 0.001238279 0.013065358 -12.451748 0 1332400 -12.451748 -12.451748 0.0030155167 0.0038063415 0.00079759147 0.0044426171 -12.451748 0 1332500 -12.451748 -12.451748 0.00075919067 -6.0052059e-05 0.0041516281 -0.0018140041 -12.451748 0 1332600 -12.451748 -12.451748 5.0466487e-05 0.00020293376 -0.00014480242 9.3268127e-05 -12.451748 0 1332700 -12.451748 -12.451748 0.00021739998 0.00020680689 0.00014186253 0.0003035305 -12.451748 0 1332758 -12.451748 -12.451748 1.8744122e-06 -6.1381202e-06 1.9388596e-05 -7.6272395e-06 -12.451748 0 Loop time of 1.81418 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4517045023 -12.4517482286 -12.4517482286 Force two-norm initial, final = 0.0297282 8.78957e-08 Force max component initial, final = 0.0289565 6.37036e-08 Final line search alpha, max atom move = 1 6.37036e-08 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7179 | 1.7179 | 1.7179 | 0.0 | 94.69 Neigh | 0.002867 | 0.002867 | 0.002867 | 0.0 | 0.16 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 1.20 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.07065 | | | 3.89 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1332758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332758 -12.451044 -12.451044 1.1823596 -0.40168697 0.24939854 3.6993671 -12.451044 0 1332800 -12.451051 -12.451051 0.092848395 0.02652413 0.14634111 0.10567994 -12.451051 0 1332900 -12.451051 -12.451051 0.0056837282 -0.041923872 0.030014341 0.028960716 -12.451051 0 1333000 -12.451051 -12.451051 0.0017127911 0.0029839394 -0.001031795 0.0031862289 -12.451051 0 1333100 -12.451051 -12.451051 0.0043410376 -0.00016031841 0.010469361 0.0027140704 -12.451051 0 1333144 -12.451051 -12.451051 6.3086415e-05 -0.00022218743 0.00072856075 -0.00031711407 -12.451051 0 Loop time of 0.793315 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4510435191 -12.4510513507 -12.4510513507 Force two-norm initial, final = 0.0124709 2.79423e-06 Force max component initial, final = 0.0121548 2.39391e-06 Final line search alpha, max atom move = 1 2.39391e-06 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7502 | 0.7502 | 0.7502 | 0.0 | 94.57 Neigh | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.25 Comm | 0.0096025 | 0.0096025 | 0.0096025 | 0.0 | 1.21 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.05 Other | | 0.03105 | | | 3.91 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1333144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333144 -12.451289 -12.451289 -0.40583517 0.17423631 -0.10550852 -1.2862333 -12.451289 0 1333200 -12.451289 -12.451289 0.011288859 -0.0044867984 0.017839307 0.02051407 -12.451289 0 1333300 -12.451289 -12.451289 -0.00018336338 -0.00028337535 -0.00022812269 -3.8592108e-05 -12.451289 0 1333400 -12.451289 -12.451289 -7.9862558e-07 8.5002555e-07 -6.0204637e-07 -2.6438559e-06 -12.451289 0 1333499 -12.451289 -12.451289 1.214835e-11 8.940654e-10 -1.528946e-09 6.7132564e-10 -12.451289 0 Loop time of 0.747254 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4512885178 -12.4512894789 -12.4512894789 Force two-norm initial, final = 0.00435379 4.78711e-10 Force max component initial, final = 0.00422634 1.2022e-10 Final line search alpha, max atom move = 0.5 6.011e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70896 | 0.70896 | 0.70896 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087996 | 0.0087996 | 0.0087996 | 0.0 | 1.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.05 Other | | 0.02904 | | | 3.89 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333499 -12.452442 -12.452442 -1.9534503 0.7274869 -0.45175488 -6.136083 -12.452442 0 1333500 -12.452443 -12.452443 0.84242102 1.513088 1.0742648 -0.060089812 -12.452443 0 1333600 -12.452464 -12.452464 -0.010614731 -0.074390221 -0.062240791 0.10478682 -12.452464 0 1333700 -12.452465 -12.452465 0.0062699575 0.0042213487 0.0072135632 0.0073749607 -12.452465 0 1333800 -12.452465 -12.452465 -0.0086952442 -0.010110707 -0.024691801 0.0087167761 -12.452465 0 1333900 -12.452465 -12.452465 -1.0686549e-05 2.0195565e-05 -8.0780823e-06 -4.4177129e-05 -12.452465 0 1333906 -12.452465 -12.452465 -1.6117537e-05 1.7559903e-05 2.3400317e-05 -8.9312831e-05 -12.452465 0 Loop time of 0.87607 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4524423479 -12.4524646805 -12.4524646805 Force two-norm initial, final = 0.020716 3.58618e-07 Force max component initial, final = 0.0201617 2.93461e-07 Final line search alpha, max atom move = 1 2.93461e-07 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82787 | 0.82787 | 0.82787 | 0.0 | 94.50 Neigh | 0.0033047 | 0.0033047 | 0.0033047 | 0.0 | 0.38 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 1.19 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.05 Other | | 0.03395 | | | 3.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1333906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333906 -12.454523 -12.454523 -4.1453257 1.2317496 -1.8050278 -11.862699 -12.454523 0 1334000 -12.454599 -12.454599 -0.0082567566 0.30494454 -0.22689606 -0.10281875 -12.454599 0 1334100 -12.454601 -12.454601 0.10362061 0.24455619 0.11976932 -0.053463675 -12.454601 0 1334200 -12.454601 -12.454601 0.0010205331 -0.078293005 0.12765911 -0.046304503 -12.454601 0 1334300 -12.454601 -12.454601 -0.036270611 -0.014150022 -0.10989119 0.015229374 -12.454601 0 1334400 -12.454601 -12.454601 0.0080771338 0.02613675 -0.018899532 0.016994184 -12.454601 0 1334500 -12.454601 -12.454601 -0.002660145 0.013432113 -0.017795533 -0.0036170154 -12.454601 0 1334600 -12.454601 -12.454601 0.00021626818 0.0086936397 -0.0046336397 -0.0034111955 -12.454601 0 1334700 -12.454601 -12.454601 4.9234265e-05 0.00019486599 -7.036621e-05 2.3203014e-05 -12.454601 0 1334754 -12.454601 -12.454601 5.8969419e-05 -2.2049148e-05 0.00015381781 4.5139593e-05 -12.454601 0 Loop time of 1.81095 on 1 procs for 848 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.454522515 -12.4546011037 -12.4546011037 Force two-norm initial, final = 0.0402391 6.30426e-07 Force max component initial, final = 0.0389746 5.0529e-07 Final line search alpha, max atom move = 0.5 2.52645e-07 Iterations, force evaluations = 848 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 94.76 Neigh | 0.005434 | 0.005434 | 0.005434 | 0.0 | 0.30 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 1.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.06676 | | | 3.69 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334754 -12.457554 -12.457554 -4.9531514 1.7199599 -1.1362762 -15.443138 -12.457554 0 1334800 -12.457694 -12.457694 1.5928799 -0.0058411818 2.6369089 2.1475721 -12.457694 0 1334900 -12.457699 -12.457699 0.063320777 0.31290417 -0.37617051 0.25322867 -12.457699 0 1335000 -12.4577 -12.4577 -0.12750134 -0.10554914 -0.30589825 0.028943376 -12.4577 0 1335100 -12.4577 -12.4577 -0.14209327 -0.16465773 -0.13068755 -0.13093452 -12.4577 0 1335200 -12.457701 -12.457701 0.0088835471 0.0020624709 0.010563812 0.014024358 -12.457701 0 1335300 -12.457701 -12.457701 -0.00025368879 -0.00072395528 -0.0028617794 0.0028246683 -12.457701 0 1335400 -12.457701 -12.457701 -0.00015000211 -5.7309765e-05 -0.00017142115 -0.00022127541 -12.457701 0 1335483 -12.457701 -12.457701 -1.1038932e-08 9.24609e-07 -6.5205079e-07 -3.05675e-07 -12.457701 0 Loop time of 1.63135 on 1 procs for 729 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4575539918 -12.4577007914 -12.4577007914 Force two-norm initial, final = 0.0520939 1.43282e-07 Force max component initial, final = 0.050729 3.78117e-08 Final line search alpha, max atom move = 0.5 1.89058e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 94.99 Neigh | 0.0058799 | 0.0058799 | 0.0058799 | 0.0 | 0.36 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.05639 | | | 3.46 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1335483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335483 -12.461538 -12.461538 -5.7044408 2.9644378 -1.2834054 -18.794355 -12.461538 0 1335500 -12.461738 -12.461738 0.35860219 -0.25184616 -0.05389316 1.3815459 -12.461738 0 1335600 -12.461772 -12.461772 -0.048016465 -0.0074131576 -0.037324358 -0.09931188 -12.461772 0 1335700 -12.461772 -12.461772 0.00046169686 0.0011978121 -0.000827385 0.0010146634 -12.461772 0 1335800 -12.461772 -12.461772 3.4945565e-05 -0.0011278673 -0.00041924192 0.0016519459 -12.461772 0 1335843 -12.461772 -12.461772 -6.8850488e-07 -3.1244611e-05 4.2263762e-06 2.495272e-05 -12.461772 0 Loop time of 0.74793 on 1 procs for 360 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4615381944 -12.4617716483 -12.4617716483 Force two-norm initial, final = 0.0638363 2.9592e-07 Force max component initial, final = 0.0617236 1.0258e-07 Final line search alpha, max atom move = 0.5 5.12899e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7056 | 0.7056 | 0.7056 | 0.0 | 94.34 Neigh | 0.0051312 | 0.0051312 | 0.0051312 | 0.0 | 0.69 Comm | 0.0091984 | 0.0091984 | 0.0091984 | 0.0 | 1.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.05 Other | | 0.02758 | | | 3.69 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1335843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335843 -12.466478 -12.466478 -7.7203903 2.3984513 -1.7853669 -23.774255 -12.466478 0 1335900 -12.466825 -12.466825 -0.67218153 -0.54416046 -0.85597104 -0.61641308 -12.466825 0 1336000 -12.466835 -12.466835 -0.82440353 -0.98845569 -1.113693 -0.37106187 -12.466835 0 1336100 -12.466838 -12.466838 -0.23788616 -0.1435895 -0.53062886 -0.039440098 -12.466838 0 1336200 -12.46684 -12.46684 -0.079386044 -0.22182968 0.16174671 -0.17807516 -12.46684 0 1336300 -12.466841 -12.466841 -0.012476269 -0.021642665 -0.011789267 -0.0039968737 -12.466841 0 1336400 -12.466841 -12.466841 -0.012819859 -0.0081949934 -0.0205548 -0.0097097837 -12.466841 0 1336500 -12.466841 -12.466841 -0.00085429803 -0.001171703 -0.00048377911 -0.00090741192 -12.466841 0 1336549 -12.466841 -12.466841 -4.7333348e-09 -3.2898959e-06 3.3904057e-06 -1.1470975e-07 -12.466841 0 Loop time of 1.53404 on 1 procs for 706 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4664779835 -12.4668412877 -12.4668412877 Force two-norm initial, final = 0.080114 6.67271e-08 Force max component initial, final = 0.0780578 1.39847e-08 Final line search alpha, max atom move = 0.5 6.99234e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 94.37 Neigh | 0.010352 | 0.010352 | 0.010352 | 0.0 | 0.67 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 1.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.05726 | | | 3.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336549 -12.472338 -12.472338 -8.909066 2.8261336 -2.3456818 -27.20765 -12.472338 0 1336600 -12.472807 -12.472807 -0.71710822 -1.1440901 0.50999247 -1.517227 -12.472807 0 1336700 -12.472819 -12.472819 0.25555142 0.40638649 0.20493992 0.15532784 -12.472819 0 1336800 -12.47282 -12.47282 -0.080517752 -0.10013042 -0.21058742 0.069164588 -12.47282 0 1336900 -12.472822 -12.472822 -0.020863966 -0.053891091 -0.086971475 0.078270667 -12.472822 0 1337000 -12.472825 -12.472825 0.0045424172 0.0034783078 0.022931211 -0.012782267 -12.472825 0 1337100 -12.472825 -12.472825 -7.7691834e-05 -3.6223434e-05 1.2983889e-05 -0.00020983596 -12.472825 0 1337200 -12.472825 -12.472825 -1.1313185e-05 -8.380854e-06 -1.4028778e-05 -1.1529921e-05 -12.472825 0 1337255 -12.472825 -12.472825 2.2756726e-10 -4.7935975e-08 1.7469245e-07 -1.2607377e-07 -12.472825 0 Loop time of 1.56165 on 1 procs for 706 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4723384994 -12.4728252927 -12.4728252927 Force two-norm initial, final = 0.091789 7.31958e-09 Force max component initial, final = 0.0892998 1.41049e-09 Final line search alpha, max atom move = 0.5 7.05246e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 94.37 Neigh | 0.010419 | 0.010419 | 0.010419 | 0.0 | 0.67 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 1.18 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.05825 | | | 3.73 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1337255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337255 -12.479009 -12.479009 -10.521953 1.5419653 -2.3716136 -30.73621 -12.479009 0 1337300 -12.479581 -12.479581 0.84544429 0.48727489 1.0603941 0.98866393 -12.479581 0 1337400 -12.47962 -12.47962 0.36079685 0.0296495 0.21362279 0.83911826 -12.47962 0 1337500 -12.479621 -12.479621 -0.065198453 -0.23354917 -0.061640832 0.099594645 -12.479621 0 1337600 -12.479622 -12.479622 -0.13301795 -0.085831709 -0.00036933781 -0.31285279 -12.479622 0 1337700 -12.479623 -12.479623 -0.0045985385 -0.015714063 0.012319178 -0.010400731 -12.479623 0 1337800 -12.479623 -12.479623 -0.005020399 -0.0096492634 -0.0080913465 0.002679413 -12.479623 0 1337900 -12.479623 -12.479623 0.0029418098 0.0008017937 0.0030941985 0.0049294374 -12.479623 0 1338000 -12.479623 -12.479623 -0.00090899776 0.0011052833 -0.00015633233 -0.0036759442 -12.479623 0 1338100 -12.479623 -12.479623 0.00041442839 0.00066153869 0.00046121267 0.0001205338 -12.479623 0 1338185 -12.479623 -12.479623 -7.5750693e-07 -3.509904e-06 -1.9103504e-06 3.1477336e-06 -12.479623 0 Loop time of 1.97566 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4790094116 -12.4796234797 -12.4796234797 Force two-norm initial, final = 0.103121 2.05793e-08 Force max component initial, final = 0.100841 1.15095e-08 Final line search alpha, max atom move = 1 1.15095e-08 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 94.06 Neigh | 0.01541 | 0.01541 | 0.01541 | 0.0 | 0.78 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 1.22 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.05 Other | | 0.07655 | | | 3.87 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1338185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338185 -12.486166 -12.486166 -10.61743 1.5582696 -2.4733949 -30.937164 -12.486166 0 1338200 -12.486717 -12.486717 4.6145726 1.5543325 9.0111348 3.2782506 -12.486717 0 1338300 -12.486816 -12.486816 -0.39269105 -0.01665516 -0.90307382 -0.25834418 -12.486816 0 1338400 -12.486817 -12.486817 -0.033458348 -0.049840018 -0.17427149 0.12373646 -12.486817 0 1338500 -12.486818 -12.486818 0.0091657962 0.0084909909 0.0082154799 0.010790918 -12.486818 0 1338600 -12.486818 -12.486818 -0.0018412342 0.022301465 -0.047983226 0.020158058 -12.486818 0 1338700 -12.486818 -12.486818 0.00039704855 0.0010969926 -0.001260431 0.0013545841 -12.486818 0 1338800 -12.486818 -12.486818 -1.0976109e-06 3.4605567e-06 -7.4060544e-06 6.5266503e-07 -12.486818 0 1338900 -12.486818 -12.486818 4.8934694e-08 8.9443892e-08 1.5734531e-07 -9.9985125e-08 -12.486818 0 1339000 -12.486818 -12.486818 1.5374999e-06 1.9082322e-06 3.7765768e-07 2.3266098e-06 -12.486818 0 1339100 -12.486818 -12.486818 5.6000575e-08 5.6551875e-07 -4.2831129e-09 -3.9323391e-07 -12.486818 0 1339200 -12.486818 -12.486818 -1.201988e-07 -7.186593e-08 -1.3885521e-07 -1.4987526e-07 -12.486818 0 1339248 -12.486818 -12.486818 -1.4657639e-09 -1.3022195e-09 -2.3801774e-10 -2.8570544e-09 -12.486818 0 Loop time of 2.16551 on 1 procs for 1063 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 = -12.486166036 -12.4868175572 -12.4868175572 Force two-norm initial, final = 0.103908 1.21304e-10 Force max component initial, final = 0.101455 3.05094e-11 Final line search alpha, max atom move = 0.5 1.52547e-11 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0394 | 2.0394 | 2.0394 | 0.0 | 94.17 Neigh | 0.014097 | 0.014097 | 0.014097 | 0.0 | 0.65 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 1.22 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Other | | 0.08441 | | | 3.90 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1339248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339248 -12.493184 -12.493184 -10.21219 2.0172926 -3.216781 -29.437083 -12.493184 0 1339300 -12.493743 -12.493743 -0.06161575 0.24146202 -0.43604402 0.0097347464 -12.493743 0 1339400 -12.493778 -12.493778 0.021340075 0.76878865 -0.77101891 0.066250484 -12.493778 0 1339500 -12.493782 -12.493782 0.025908201 0.052399714 0.076224362 -0.050899473 -12.493782 0 1339600 -12.493782 -12.493782 -0.0016918602 -0.0039310183 0.0009961962 -0.0021407585 -12.493782 0 1339700 -12.493782 -12.493782 0.0023017766 -0.0046257628 0.0010056565 0.010525436 -12.493782 0 1339800 -12.493782 -12.493782 0.00036757275 0.00047264238 0.00014310425 0.0004869716 -12.493782 0 1339900 -12.493782 -12.493782 2.6365359e-06 8.0468299e-06 6.6358271e-06 -6.7730492e-06 -12.493782 0 1339960 -12.493782 -12.493782 -2.4021424e-07 -2.4324876e-07 -2.3322915e-07 -2.4416482e-07 -12.493782 0 Loop time of 1.68698 on 1 procs for 712 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4931841212 -12.4937815552 -12.4937815552 Force two-norm initial, final = 0.0992384 1.61156e-09 Force max component initial, final = 0.0964931 8.00405e-10 Final line search alpha, max atom move = 0.5 4.00202e-10 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5416 | 1.5416 | 1.5416 | 0.0 | 91.38 Neigh | 0.06184 | 0.06184 | 0.06184 | 0.0 | 3.67 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 1.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.06487 | | | 3.85 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1339960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339960 -12.499203 -12.499203 -8.2688209 1.6262192 -2.1161142 -24.316568 -12.499203 0 1340000 -12.499588 -12.499588 -2.4260094 -1.2554062 -3.6281304 -2.3944917 -12.499588 0 1340100 -12.49961 -12.49961 0.083825631 -0.01904352 0.11827003 0.15225039 -12.49961 0 1340200 -12.49961 -12.49961 0.047104732 0.017040928 0.060047074 0.064226193 -12.49961 0 1340300 -12.49961 -12.49961 0.03925715 0.024215875 0.055627309 0.037928266 -12.49961 0 1340400 -12.49961 -12.49961 -7.7526804e-05 -0.000869188 -0.001016471 0.0016530786 -12.49961 0 1340482 -12.49961 -12.49961 0.00022913496 -1.2599627e-05 -7.3934374e-05 0.00077393888 -12.49961 0 Loop time of 1.08777 on 1 procs for 522 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 = -12.4992033039 -12.499609752 -12.499609752 Force two-norm initial, final = 0.0817972 2.9909e-06 Force max component initial, final = 0.0796756 2.53606e-06 Final line search alpha, max atom move = 1 2.53606e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 92.75 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 1.11 Comm | 0.027551 | 0.027551 | 0.027551 | 0.0 | 2.53 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.04 Other | | 0.03856 | | | 3.54 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1340482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340482 -12.503033 -12.503033 -5.4636918 -0.1711388 -1.19478 -15.025157 -12.503033 0 1340500 -12.503163 -12.503163 0.21456611 0.19833393 0.23095899 0.2144054 -12.503163 0 1340600 -12.503185 -12.503185 0.016019376 -0.12011618 -0.12267972 0.29085402 -12.503185 0 1340700 -12.503185 -12.503185 0.0082759679 0.01721507 0.016884097 -0.0092712633 -12.503185 0 1340800 -12.503185 -12.503185 -0.028482892 -0.043073012 -0.046984856 0.0046091911 -12.503185 0 1340900 -12.503185 -12.503185 -0.0045981055 -0.019127399 -0.026084215 0.031417297 -12.503185 0 1340975 -12.503185 -12.503185 -0.0004486437 -0.00047741043 -0.00044165709 -0.00042686359 -12.503185 0 Loop time of 1.02406 on 1 procs for 493 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 = -12.5030332671 -12.5031848008 -12.5031848008 Force two-norm initial, final = 0.0504071 2.74984e-06 Force max component initial, final = 0.0492156 1.56336e-06 Final line search alpha, max atom move = 1 1.56336e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96769 | 0.96769 | 0.96769 | 0.0 | 94.50 Neigh | 0.0070937 | 0.0070937 | 0.0070937 | 0.0 | 0.69 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 1.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.05 Other | | 0.03693 | | | 3.61 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1340975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340975 -12.503593 -12.503593 -0.5697441 -0.28843859 0.14227606 -1.5630698 -12.503593 0 1341000 -12.503595 -12.503595 -0.003926918 -0.051303584 0.074342905 -0.034820075 -12.503595 0 1341100 -12.503595 -12.503595 -0.015960935 -0.012613901 -0.0031621935 -0.032106709 -12.503595 0 1341200 -12.503595 -12.503595 0.0002185571 0.00034858539 0.0004883125 -0.00018122659 -12.503595 0 1341300 -12.503595 -12.503595 0.0021420898 0.0023765595 0.0016805687 0.0023691414 -12.503595 0 1341333 -12.503595 -12.503595 5.9463422e-07 8.832235e-05 -0.00010536189 1.8823445e-05 -12.503595 0 Loop time of 0.854652 on 1 procs for 358 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5035932068 -12.5035947385 -12.5035947385 Force two-norm initial, final = 0.00532836 6.00424e-07 Force max component initial, final = 0.00511889 3.45041e-07 Final line search alpha, max atom move = 0.5 1.72521e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81571 | 0.81571 | 0.81571 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087261 | 0.0087261 | 0.0087261 | 0.0 | 1.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.04 Other | | 0.02981 | | | 3.49 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1341333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341333 -12.500666 -12.500666 4.7799142 -0.45050412 1.6030791 13.187168 -12.500666 0 1341400 -12.500773 -12.500773 -0.099644448 -0.15288381 0.51635986 -0.6624094 -12.500773 0 1341500 -12.500774 -12.500774 0.00010538906 0.009286564 -0.0029892366 -0.0059811602 -12.500774 0 1341600 -12.500774 -12.500774 -0.00076703035 0.0021585425 -0.0012629384 -0.0031966951 -12.500774 0 1341700 -12.500774 -12.500774 0.0010509276 0.0027302255 0.00014042451 0.00028213278 -12.500774 0 1341800 -12.500774 -12.500774 -0.00040102234 -0.00068266453 -0.00051087656 -9.5259222e-06 -12.500774 0 1341900 -12.500774 -12.500774 0.00029581071 0.00022039966 0.00060632567 6.0706803e-05 -12.500774 0 1342000 -12.500774 -12.500774 -0.00011459184 -1.6981611e-05 -0.00026382128 -6.2972626e-05 -12.500774 0 1342024 -12.500774 -12.500774 2.8747137e-05 8.4485496e-07 3.5228067e-05 5.0168487e-05 -12.500774 0 Loop time of 1.97788 on 1 procs for 691 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 = -12.500666427 -12.5007739038 -12.5007739038 Force two-norm initial, final = 0.0444532 2.32197e-07 Force max component initial, final = 0.0431858 1.64288e-07 Final line search alpha, max atom move = 1 1.64288e-07 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8603 | 1.8603 | 1.8603 | 0.0 | 94.05 Neigh | 0.0050931 | 0.0050931 | 0.0050931 | 0.0 | 0.26 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 1.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.03 Other | | 0.08703 | | | 4.40 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1342024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342024 -12.495101 -12.495101 8.5954012 -2.1489586 2.6130762 25.322086 -12.495101 0 1342100 -12.495471 -12.495471 -0.095469377 -0.12095384 -0.074191121 -0.091263172 -12.495471 0 1342200 -12.495477 -12.495477 -0.087588044 -0.087390849 -0.060006848 -0.11536644 -12.495477 0 1342300 -12.495477 -12.495477 -0.052857877 -0.10720346 -0.018314375 -0.033055793 -12.495477 0 1342400 -12.495477 -12.495477 -0.0013657842 -0.0035128204 0.00066478008 -0.0012493122 -12.495477 0 1342500 -12.495477 -12.495477 -0.00069840291 -0.0005557966 -0.00059697378 -0.00094243837 -12.495477 0 1342600 -12.495477 -12.495477 -5.8191979e-06 -9.6035067e-06 -1.210529e-05 4.2512029e-06 -12.495477 0 1342700 -12.495477 -12.495477 -2.0467377e-07 -5.7102164e-06 5.2356472e-06 -1.3945211e-07 -12.495477 0 1342730 -12.495477 -12.495477 -1.0431407e-09 -3.2335179e-09 1.5232249e-09 -1.419129e-09 -12.495477 0 Loop time of 1.67907 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4951007763 -12.4954766437 -12.4954766437 Force two-norm initial, final = 0.0854274 2.16768e-09 Force max component initial, final = 0.082939 4.83174e-10 Final line search alpha, max atom move = 0.5 2.41587e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5845 | 1.5845 | 1.5845 | 0.0 | 94.36 Neigh | 0.0080912 | 0.0080912 | 0.0080912 | 0.0 | 0.48 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 1.01 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.06867 | | | 4.09 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1342730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342730 -12.488182 -12.488182 11.104405 -2.8139058 3.2362319 32.890888 -12.488182 0 1342800 -12.488767 -12.488767 0.29118779 -1.0813982 -0.017222263 1.9721838 -12.488767 0 1342900 -12.488786 -12.488786 -0.17717554 -0.074472828 0.61515987 -1.0722137 -12.488786 0 1343000 -12.488789 -12.488789 -0.0065878053 -0.0087672031 -0.0015554163 -0.0094407965 -12.488789 0 1343100 -12.488789 -12.488789 0.0066417962 0.12719065 -0.044059565 -0.0632057 -12.488789 0 1343200 -12.488789 -12.488789 -0.00032448115 0.0002927636 -0.0065863587 0.0053201516 -12.488789 0 1343300 -12.488789 -12.488789 5.3538714e-06 0.0001642789 4.8383763e-05 -0.00019660105 -12.488789 0 1343400 -12.488789 -12.488789 1.196595e-05 8.1154069e-06 2.4495987e-06 2.5332844e-05 -12.488789 0 1343500 -12.488789 -12.488789 -2.4219238e-07 -5.1647004e-07 5.2192369e-07 -7.320308e-07 -12.488789 0 1343599 -12.488789 -12.488789 1.1580734e-07 1.0348989e-06 8.1403368e-07 -1.5015105e-06 -12.488789 0 Loop time of 1.98351 on 1 procs for 869 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 = -12.4881816055 -12.4887892985 -12.4887892985 Force two-norm initial, final = 0.110906 7.09753e-09 Force max component initial, final = 0.107761 4.91908e-09 Final line search alpha, max atom move = 1 4.91908e-09 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.851 | 1.851 | 1.851 | 0.0 | 93.32 Neigh | 0.027033 | 0.027033 | 0.027033 | 0.0 | 1.36 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 1.08 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.04 Other | | 0.08316 | | | 4.19 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1343599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343599 -12.481028 -12.481028 12.271489 -2.3487332 3.3973726 35.765827 -12.481028 0 1343600 -12.481062 -12.481062 -7.0693483 -9.7307973 -7.7596616 -3.7175861 -12.481062 0 1343700 -12.481727 -12.481727 0.14539462 0.16387729 0.14056877 0.13173779 -12.481727 0 1343800 -12.481732 -12.481732 0.05195338 0.036195362 0.057324652 0.062340124 -12.481732 0 1343900 -12.481732 -12.481732 0.0055839095 0.002224116 0.004235666 0.010291947 -12.481732 0 1344000 -12.481732 -12.481732 -0.00088429923 -0.00041719839 -0.00042489292 -0.0018108064 -12.481732 0 1344100 -12.481732 -12.481732 0.0006362513 0.00075071498 0.00038242826 0.00077561065 -12.481732 0 1344118 -12.481732 -12.481732 6.8093865e-05 0.00024861789 7.0410772e-05 -0.00011474707 -12.481732 0 Loop time of 1.18557 on 1 procs for 519 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 = -12.4810281497 -12.4817316064 -12.4817316064 Force two-norm initial, final = 0.120381 9.84497e-07 Force max component initial, final = 0.117225 8.15311e-07 Final line search alpha, max atom move = 1 8.15311e-07 Iterations, force evaluations = 519 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 92.09 Neigh | 0.0095425 | 0.0095425 | 0.0095425 | 0.0 | 0.80 Comm | 0.029222 | 0.029222 | 0.029222 | 0.0 | 2.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.04 Other | | 0.0544 | | | 4.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1344118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344118 -12.485741 -12.485741 -6.6118917 -1.3851689 0.092539713 -18.543046 -12.485741 0 1344200 -12.485961 -12.485961 -0.21990212 -0.12265277 -0.48066153 -0.056392056 -12.485961 0 1344300 -12.485963 -12.485963 -0.19695347 -0.38237572 -0.1921355 -0.016349173 -12.485963 0 1344400 -12.485963 -12.485963 0.0079777026 -0.092071402 0.0020980842 0.11390643 -12.485963 0 1344500 -12.485963 -12.485963 -0.019107267 -0.063351838 -0.070888302 0.076918339 -12.485963 0 1344600 -12.485963 -12.485963 -0.013499951 -0.0067216624 -0.010089521 -0.023688669 -12.485963 0 1344700 -12.485963 -12.485963 -6.2003219e-05 -7.7101759e-05 0.000546981 -0.0006558889 -12.485963 0 1344800 -12.485963 -12.485963 5.5748833e-05 8.0595088e-05 8.5698773e-05 9.5263892e-07 -12.485963 0 1344815 -12.485963 -12.485963 -6.1622331e-05 2.0912973e-06 -7.1837376e-05 -0.00011512092 -12.485963 0 Loop time of 1.46113 on 1 procs for 697 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 = -12.4857409656 -12.485963045 -12.485963045 Force two-norm initial, final = 0.062176 4.66009e-07 Force max component initial, final = 0.0608027 3.77487e-07 Final line search alpha, max atom move = 1 3.77487e-07 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 94.56 Neigh | 0.0086768 | 0.0086768 | 0.0086768 | 0.0 | 0.59 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 1.15 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05319 | | | 3.64 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1344815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344815 -12.478742 -12.478742 11.162566 -3.7594695 3.8420977 33.405069 -12.478742 0 1344900 -12.479338 -12.479338 -1.9669592 -2.5150788 -1.4365612 -1.9492375 -12.479338 0 1345000 -12.479351 -12.479351 0.0046776321 0.0022959032 0.0035192293 0.0082177638 -12.479351 0 1345100 -12.479351 -12.479351 0.004606092 0.010110486 0.0072911699 -0.0035833797 -12.479351 0 1345200 -12.479351 -12.479351 -0.0050825531 -0.0045558216 -0.0052922581 -0.0053995795 -12.479351 0 1345300 -12.479351 -12.479351 0.00016390784 0.0001784956 0.00018709723 0.00012613068 -12.479351 0 1345400 -12.479351 -12.479351 -0.00024414104 -0.00033839707 -0.00032327707 -7.0748967e-05 -12.479351 0 1345500 -12.479351 -12.479351 8.0247147e-06 9.6808872e-06 1.1245775e-05 3.1474816e-06 -12.479351 0 1345519 -12.479351 -12.479351 -1.750531e-07 -3.0198171e-07 -2.8005088e-07 5.6873271e-08 -12.479351 0 Loop time of 1.39976 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4787419692 -12.4793512162 -12.4793512162 Force two-norm initial, final = 0.113099 6.25394e-09 Force max component initial, final = 0.109506 1.49636e-09 Final line search alpha, max atom move = 0.5 7.4818e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 94.33 Neigh | 0.0091469 | 0.0091469 | 0.0091469 | 0.0 | 0.65 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 1.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.05246 | | | 3.75 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1345519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345519 -12.47278 -12.47278 10.599553 -3.4488634 4.2201941 31.02733 -12.47278 0 1345600 -12.47329 -12.47329 -0.41966028 -0.30785306 -0.3339316 -0.61719619 -12.47329 0 1345700 -12.473298 -12.473298 0.58457592 0.73538958 0.56695877 0.4513794 -12.473298 0 1345800 -12.4733 -12.4733 0.16182816 0.30915997 0.12336677 0.052957739 -12.4733 0 1345900 -12.473302 -12.473302 -0.02776284 -0.030317408 -0.031541917 -0.021429195 -12.473302 0 1346000 -12.473302 -12.473302 -0.00093890598 -0.00085542367 -0.0040928583 0.0021315641 -12.473302 0 1346100 -12.473302 -12.473302 -0.0014619304 -0.0012322212 -0.0021691754 -0.00098439456 -12.473302 0 1346200 -12.473302 -12.473302 -0.00011913145 6.9340504e-06 -0.00013134175 -0.00023298666 -12.473302 0 1346300 -12.473302 -12.473302 -3.7192491e-05 -7.5356973e-06 -3.1955601e-05 -7.2086175e-05 -12.473302 0 1346400 -12.473302 -12.473302 4.7177033e-06 -3.2719306e-06 8.1670044e-06 9.2580361e-06 -12.473302 0 1346500 -12.473302 -12.473302 -5.1899393e-06 -3.5375943e-06 -3.3005017e-06 -8.7317218e-06 -12.473302 0 1346596 -12.473302 -12.473302 7.2693843e-07 1.4108928e-06 1.2092133e-07 6.4900117e-07 -12.473302 0 Loop time of 2.69384 on 1 procs for 1077 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4727801298 -12.4733021825 -12.4733021825 Force two-norm initial, final = 0.105288 7.85624e-09 Force max component initial, final = 0.101752 4.62914e-09 Final line search alpha, max atom move = 0.5 2.31457e-09 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4928 | 2.4928 | 2.4928 | 0.0 | 92.54 Neigh | 0.012622 | 0.012622 | 0.012622 | 0.0 | 0.47 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 1.52 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.04 Other | | 0.1461 | | | 5.42 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 33 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 : 1346596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346596 -12.46773 -12.46773 8.8293193 -3.3595357 3.0361851 26.811309 -12.46773 0 1346600 -12.467779 -12.467779 -12.240084 -20.292868 -21.707124 5.2797399 -12.467779 0 1346700 -12.468118 -12.468118 -1.1917289 -1.5622075 -0.97757886 -1.0354003 -12.468118 0 1346800 -12.46812 -12.46812 -0.0080630026 -0.054351543 0.018766584 0.011395951 -12.46812 0 1346900 -12.46812 -12.46812 0.07203233 0.06251555 0.050663336 0.1029181 -12.46812 0 1347000 -12.468121 -12.468121 0.0012087712 -0.00093239274 0.01251716 -0.0079584537 -12.468121 0 1347100 -12.468121 -12.468121 0.0014873603 0.0081544624 0.0015464766 -0.0052388581 -12.468121 0 1347200 -12.468121 -12.468121 -0.00029331367 0.0031404467 -0.0024756465 -0.0015447412 -12.468121 0 1347300 -12.468121 -12.468121 -5.8409565e-05 0.00057530073 0.002167801 -0.0029183305 -12.468121 0 1347400 -12.468121 -12.468121 -7.7792448e-05 0.0002212982 -0.00052429053 6.9614984e-05 -12.468121 0 1347493 -12.468121 -12.468121 0.00025650337 0.00019364364 0.00018429536 0.00039157112 -12.468121 0 Loop time of 3.68167 on 1 procs for 897 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 = -12.467730397 -12.4681206127 -12.4681206127 Force two-norm initial, final = 0.0908811 1.57393e-06 Force max component initial, final = 0.0879603 1.28461e-06 Final line search alpha, max atom move = 1 1.28461e-06 Iterations, force evaluations = 897 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4862 | 3.4862 | 3.4862 | 0.0 | 94.69 Neigh | 0.026597 | 0.026597 | 0.026597 | 0.0 | 0.72 Comm | 0.033771 | 0.033771 | 0.033771 | 0.0 | 0.92 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.03 Other | | 0.134 | | | 3.64 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1347493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347493 -12.463639 -12.463639 7.8664215 -2.0659704 2.726514 22.938721 -12.463639 0 1347500 -12.463823 -12.463823 1.2257165 -0.24455545 0.44055988 3.4811452 -12.463823 0 1347600 -12.463921 -12.463921 0.053198002 0.32262043 -0.13380556 -0.029220863 -12.463921 0 1347700 -12.463921 -12.463921 0.00029594581 0.011491749 -0.0089989845 -0.0016049274 -12.463921 0 1347800 -12.463921 -12.463921 -0.00062614415 -0.0015644458 -0.00015185074 -0.00016213587 -12.463921 0 1347900 -12.463921 -12.463921 0.0001324448 0.0001481011 0.00018355559 6.5677721e-05 -12.463921 0 1348000 -12.463921 -12.463921 -2.2337923e-05 -4.9369669e-06 9.4296781e-07 -6.3019771e-05 -12.463921 0 1348100 -12.463921 -12.463921 -6.6430685e-07 -5.5966015e-07 -7.7171238e-07 -6.6154804e-07 -12.463921 0 1348160 -12.463921 -12.463921 -3.5012426e-07 -3.7016784e-07 -3.5526094e-07 -3.2494401e-07 -12.463921 0 Loop time of 2.81702 on 1 procs for 667 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.463638835 -12.4639214332 -12.4639214332 Force two-norm initial, final = 0.0774387 2.00194e-09 Force max component initial, final = 0.0752807 1.21527e-09 Final line search alpha, max atom move = 1 1.21527e-09 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6588 | 2.6588 | 2.6588 | 0.0 | 94.38 Neigh | 0.036095 | 0.036095 | 0.036095 | 0.0 | 1.28 Comm | 0.041258 | 0.041258 | 0.041258 | 0.0 | 1.46 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.02 Other | | 0.08003 | | | 2.84 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1348160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348160 -12.460589 -12.460589 5.4239871 -2.0119098 1.6316196 16.652252 -12.460589 0 1348200 -12.460731 -12.460731 0.24301155 0.023627985 0.9614268 -0.25602014 -12.460731 0 1348300 -12.46074 -12.46074 0.13422937 -0.034289781 0.38718189 0.049796003 -12.46074 0 1348400 -12.460743 -12.460743 0.0024367125 0.052226931 -0.22028949 0.1753727 -12.460743 0 1348500 -12.460743 -12.460743 -0.0025940786 -0.0033385646 -0.0080029336 0.0035592623 -12.460743 0 1348600 -12.460743 -12.460743 -0.0020038679 0.0076830929 -0.015144167 0.0014494701 -12.460743 0 1348700 -12.460743 -12.460743 -0.0013086802 -0.00037500667 -0.0053841705 0.0018331366 -12.460743 0 1348800 -12.460743 -12.460743 -0.00058644518 -0.00090877767 -0.0015479985 0.00069744059 -12.460743 0 1348900 -12.460743 -12.460743 0.00033133297 0.0020297093 -0.00099902028 -3.6690058e-05 -12.460743 0 1349000 -12.460743 -12.460743 4.508513e-05 2.3003157e-05 7.2841545e-05 3.9410687e-05 -12.460743 0 1349100 -12.460743 -12.460743 6.7569374e-05 0.0001736201 -0.00010857921 0.00013766724 -12.460743 0 1349200 -12.460743 -12.460743 -5.6623348e-05 -1.3454997e-05 -0.00012374198 -3.2673069e-05 -12.460743 0 1349227 -12.460743 -12.460743 4.8961064e-06 8.6096848e-06 -1.4209185e-06 7.4995528e-06 -12.460743 0 Loop time of 2.91468 on 1 procs for 1067 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4605890449 -12.4607432248 -12.4607432248 Force two-norm initial, final = 0.0563366 4.3122e-08 Force max component initial, final = 0.0546676 2.82717e-08 Final line search alpha, max atom move = 0.5 1.41358e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7842 | 2.7842 | 2.7842 | 0.0 | 95.52 Neigh | 0.0069497 | 0.0069497 | 0.0069497 | 0.0 | 0.24 Comm | 0.028235 | 0.028235 | 0.028235 | 0.0 | 0.97 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.09392 | | | 3.22 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1349227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349227 -12.458484 -12.458484 3.0319011 -1.8886887 0.55621711 10.428175 -12.458484 0 1349300 -12.45855 -12.45855 -0.40599735 0.17851984 -0.32337711 -1.0731348 -12.45855 0 1349400 -12.458551 -12.458551 0.082279771 0.11564366 0.026044516 0.10515113 -12.458551 0 1349500 -12.458551 -12.458551 0.01183427 0.022253864 -0.02432253 0.037571477 -12.458551 0 1349600 -12.458551 -12.458551 -0.0045155549 -0.0040762695 -0.0034660217 -0.0060043736 -12.458551 0 1349700 -12.458551 -12.458551 -1.7475907e-05 -1.4532323e-05 -3.8099725e-05 2.0432557e-07 -12.458551 0 1349783 -12.458551 -12.458551 -3.4307789e-08 -3.8723721e-08 -2.1635896e-08 -4.256375e-08 -12.458551 0 Loop time of 1.49065 on 1 procs for 556 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4584839021 -12.45855081 -12.45855081 Force two-norm initial, final = 0.0355608 2.92264e-10 Force max component initial, final = 0.0342421 1.39761e-10 Final line search alpha, max atom move = 1 1.39761e-10 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 91.29 Neigh | 0.0058374 | 0.0058374 | 0.0058374 | 0.0 | 0.39 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 2.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.04 Other | | 0.09276 | | | 6.22 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349783 -12.457335 -12.457335 2.0221847 -0.75353778 0.57753932 6.2425526 -12.457335 0 1349800 -12.457354 -12.457354 1.0996123 1.0199373 -0.25971848 2.538618 -12.457354 0 1349900 -12.457356 -12.457356 0.24210661 0.29755774 0.18238062 0.24638146 -12.457356 0 1350000 -12.457357 -12.457357 0.072892011 0.19369899 0.17745477 -0.15247773 -12.457357 0 1350100 -12.457357 -12.457357 -0.093478705 -0.083453197 -0.05624879 -0.14073413 -12.457357 0 1350200 -12.457357 -12.457357 -0.0022406803 -0.0075097481 0.038192337 -0.03740463 -12.457357 0 1350300 -12.457357 -12.457357 -0.00075040536 0.0027923991 -0.0004678529 -0.0045757623 -12.457357 0 1350400 -12.457357 -12.457357 -0.0016417963 -0.018875411 -0.0010412206 0.014991243 -12.457357 0 1350500 -12.457357 -12.457357 -0.0023922616 -0.0018025909 0.00055619137 -0.0059303852 -12.457357 0 1350600 -12.457357 -12.457357 -0.0001671417 -5.4274816e-05 0.00017510432 -0.00062225461 -12.457357 0 1350700 -12.457357 -12.457357 -4.1750484e-05 0.00010891379 -5.9394905e-05 -0.00017477034 -12.457357 0 1350781 -12.457357 -12.457357 -4.9210711e-05 -6.0094475e-05 1.4977538e-05 -0.0001025152 -12.457357 0 Loop time of 2.59783 on 1 procs for 998 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 = -12.4573348097 -12.4573571267 -12.4573571267 Force two-norm initial, final = 0.0211112 3.93993e-07 Force max component initial, final = 0.0205008 3.36664e-07 Final line search alpha, max atom move = 1 3.36664e-07 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4748 | 2.4748 | 2.4748 | 0.0 | 95.26 Neigh | 0.0041924 | 0.0041924 | 0.0041924 | 0.0 | 0.16 Comm | 0.026878 | 0.026878 | 0.026878 | 0.0 | 1.03 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.04 Other | | 0.09073 | | | 3.49 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1350781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350781 -12.457128 -12.457128 0.38053396 -0.11889288 0.095482817 1.1650119 -12.457128 0 1350800 -12.457129 -12.457129 0.017143012 0.030808826 0.053158593 -0.032538383 -12.457129 0 1350900 -12.457129 -12.457129 0.044236819 0.0084024816 0.079752306 0.044555669 -12.457129 0 1351000 -12.457129 -12.457129 0.01733286 0.00032229579 0.027596094 0.024080191 -12.457129 0 1351100 -12.457129 -12.457129 0.0065543226 0.0037967635 0.010413074 0.0054531305 -12.457129 0 1351200 -12.457129 -12.457129 0.0016191746 0.0032432905 0.0013847939 0.00022943947 -12.457129 0 1351300 -12.457129 -12.457129 1.0932083e-06 2.4450165e-07 9.1256238e-07 2.1225609e-06 -12.457129 0 1351400 -12.457129 -12.457129 1.2847464e-07 3.3359074e-07 8.4570025e-08 -3.2736833e-08 -12.457129 0 1351486 -12.457129 -12.457129 -6.4799177e-11 8.678362e-10 -6.4259517e-11 -9.9797421e-10 -12.457129 0 Loop time of 1.74231 on 1 procs for 705 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4571278548 -12.4571286486 -12.4571286486 Force two-norm initial, final = 0.00392924 6.33916e-12 Force max component initial, final = 0.00382628 3.27767e-12 Final line search alpha, max atom move = 0.5 1.63883e-12 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.658 | 1.658 | 1.658 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 1.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.06457 | | | 3.71 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351486 -12.457855 -12.457855 -1.2186137 0.49788696 -0.37061393 -3.7831142 -12.457855 0 1351500 -12.457862 -12.457862 0.31378242 0.19459128 0.40588216 0.34087382 -12.457862 0 1351600 -12.457864 -12.457864 -0.049127799 -0.091898849 -0.12123598 0.065751436 -12.457864 0 1351700 -12.457864 -12.457864 0.0014815373 0.0056534753 0.0021837212 -0.0033925844 -12.457864 0 1351800 -12.457864 -12.457864 -0.0009950144 -0.0032987208 -0.0020139957 0.0023276733 -12.457864 0 1351900 -12.457864 -12.457864 -0.00130994 -0.00035271122 -0.002417754 -0.0011593547 -12.457864 0 1352000 -12.457864 -12.457864 -0.00011021248 2.2648858e-05 -0.00025485927 -9.8427016e-05 -12.457864 0 1352100 -12.457864 -12.457864 3.7173516e-06 -4.234748e-06 1.0960472e-05 4.4263307e-06 -12.457864 0 1352156 -12.457864 -12.457864 -1.019395e-06 1.8075776e-06 -4.0374685e-06 -8.2829409e-07 -12.457864 0 Loop time of 1.6333 on 1 procs for 670 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 = -12.4578553437 -12.4578638087 -12.4578638087 Force two-norm initial, final = 0.0128159 1.48495e-08 Force max component initial, final = 0.0124252 1.32599e-08 Final line search alpha, max atom move = 1 1.32599e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5307 | 1.5307 | 1.5307 | 0.0 | 93.72 Neigh | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Comm | 0.030332 | 0.030332 | 0.030332 | 0.0 | 1.86 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.04 Other | | 0.07079 | | | 4.33 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1352156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352156 -12.459522 -12.459522 -2.774607 1.0853526 -0.82606164 -8.5831118 -12.459522 0 1352200 -12.459563 -12.459563 -0.015462666 0.05630054 0.34169748 -0.44438601 -12.459563 0 1352300 -12.459566 -12.459566 0.11872695 0.34504254 -0.019968513 0.031106803 -12.459566 0 1352400 -12.459566 -12.459566 0.10709352 0.10592231 0.0045501764 0.21080806 -12.459566 0 1352500 -12.459567 -12.459567 0.049464293 -0.016524872 0.10209307 0.062824679 -12.459567 0 1352600 -12.459567 -12.459567 -0.0072708214 -0.043884995 -0.0061976037 0.028270135 -12.459567 0 1352700 -12.459567 -12.459567 0.0023978387 0.0016013 0.00010211349 0.0054901026 -12.459567 0 1352800 -12.459567 -12.459567 -0.00086741227 -0.00031009138 -0.0046191967 0.0023270513 -12.459567 0 1352900 -12.459567 -12.459567 7.0965136e-05 -1.8201922e-05 -0.0001266293 0.00035772663 -12.459567 0 1353000 -12.459567 -12.459567 -0.00013823128 -2.4549624e-05 -9.10766e-05 -0.0002990676 -12.459567 0 1353100 -12.459567 -12.459567 1.3229725e-08 2.1807979e-08 1.7094591e-08 7.8660575e-10 -12.459567 0 1353200 -12.459567 -12.459567 -5.1626604e-09 -1.1111215e-08 -2.220559e-08 1.7828824e-08 -12.459567 0 1353300 -12.459567 -12.459567 7.6317651e-10 8.8719103e-10 1.0558676e-09 3.4647089e-10 -12.459567 0 1353308 -12.459567 -12.459567 7.4437908e-10 8.1297266e-10 5.6108407e-10 8.590805e-10 -12.459567 0 Loop time of 2.35968 on 1 procs for 1152 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 = -12.4595221736 -12.459566627 -12.459566627 Force two-norm initial, final = 0.0290546 4.33349e-12 Force max component initial, final = 0.0281887 2.8214e-12 Final line search alpha, max atom move = 1 2.8214e-12 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2345 | 2.2345 | 2.2345 | 0.0 | 94.69 Neigh | 0.004616 | 0.004616 | 0.004616 | 0.0 | 0.20 Comm | 0.027819 | 0.027819 | 0.027819 | 0.0 | 1.18 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.05 Other | | 0.09142 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1353308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353308 -12.462136 -12.462136 -4.2825095 1.6327742 -1.2751012 -13.205202 -12.462136 0 1353400 -12.462242 -12.462242 -0.19697937 -0.25998108 -0.41258502 0.081627991 -12.462242 0 1353500 -12.462243 -12.462243 -0.044827784 -0.22481865 0.054846603 0.035488697 -12.462243 0 1353600 -12.462243 -12.462243 0.021533051 0.025954912 0.049025164 -0.010380923 -12.462243 0 1353700 -12.462243 -12.462243 0.0021370373 0.0072429611 0.0071777884 -0.0080096376 -12.462243 0 1353800 -12.462243 -12.462243 -0.0015226614 -0.0005786598 -0.00040550901 -0.0035838153 -12.462243 0 1353900 -12.462243 -12.462243 -0.0035194463 -0.004228265 -0.0042256057 -0.0021044683 -12.462243 0 1353997 -12.462243 -12.462243 0.00040516489 0.00018446406 7.6766477e-05 0.00095426412 -12.462243 0 Loop time of 1.50701 on 1 procs for 689 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 = -12.462135973 -12.462243361 -12.462243361 Force two-norm initial, final = 0.0446873 3.44348e-06 Force max component initial, final = 0.0433633 3.13364e-06 Final line search alpha, max atom move = 1 3.13364e-06 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 94.55 Neigh | 0.0066714 | 0.0066714 | 0.0066714 | 0.0 | 0.44 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 1.22 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.05612 | | | 3.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1353997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353997 -12.465699 -12.465699 -5.7258963 2.1285437 -1.7190944 -17.587138 -12.465699 0 1354000 -12.465713 -12.465713 1.8558978 -4.7785165 0.47462753 9.8715824 -12.465713 0 1354100 -12.46589 -12.46589 -0.25397894 -0.38535836 0.13081078 -0.50738925 -12.46589 0 1354200 -12.465893 -12.465893 -0.19193086 -0.32433128 -0.1972023 -0.05425901 -12.465893 0 1354300 -12.465894 -12.465894 -0.010892909 0.051917932 -0.028986567 -0.055610093 -12.465894 0 1354400 -12.465894 -12.465894 -0.029686028 0.012984207 -0.021105031 -0.080937259 -12.465894 0 1354500 -12.465894 -12.465894 -0.0058025415 0.0094012248 -0.01403629 -0.012772559 -12.465894 0 1354600 -12.465894 -12.465894 0.0027725967 0.00056729743 0.00084289033 0.0069076024 -12.465894 0 1354700 -12.465894 -12.465894 5.6922332e-05 0.00014568372 0.00014123718 -0.0001161539 -12.465894 0 1354712 -12.465894 -12.465894 -2.0378902e-06 0.00042762596 -0.00050797422 7.4234585e-05 -12.465894 0 Loop time of 1.56508 on 1 procs for 715 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 = -12.4656990647 -12.4658936475 -12.4658936475 Force two-norm initial, final = 0.0595043 2.22175e-06 Force max component initial, final = 0.0577418 1.6674e-06 Final line search alpha, max atom move = 1 1.6674e-06 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 93.89 Neigh | 0.008579 | 0.008579 | 0.008579 | 0.0 | 0.55 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 1.19 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.06763 | | | 4.32 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1354712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354712 -12.470242 -12.470242 -7.0986414 3.3869365 -3.015161 -21.6677 -12.470242 0 1354800 -12.47054 -12.47054 0.29329264 -0.51764106 2.5749131 -1.1773942 -12.47054 0 1354900 -12.470543 -12.470543 0.0068570896 0.015630012 0.021678704 -0.016737447 -12.470543 0 1355000 -12.470543 -12.470543 -0.012468014 0.011026807 0.03271608 -0.08114693 -12.470543 0 1355100 -12.470543 -12.470543 0.0044149959 0.0053126411 0.0032692558 0.0046630906 -12.470543 0 1355200 -12.470543 -12.470543 -0.002168132 -0.001494114 -0.0075419818 0.0025316997 -12.470543 0 1355300 -12.470543 -12.470543 -0.0017077924 -0.00065835991 0.0019054429 -0.0063704602 -12.470543 0 1355400 -12.470543 -12.470543 0.0017513852 0.00098780215 0.002144022 0.0021223316 -12.470543 0 1355450 -12.470543 -12.470543 2.391273e-05 0.00014492345 0.0001175291 -0.00019071436 -12.470543 0 Loop time of 1.43753 on 1 procs for 738 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 = -12.4702416085 -12.4705429539 -12.4705429539 Force two-norm initial, final = 0.0739778 1.03431e-06 Force max component initial, final = 0.0711212 6.26004e-07 Final line search alpha, max atom move = 0.5 3.13002e-07 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3509 | 1.3509 | 1.3509 | 0.0 | 93.97 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 0.83 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 1.25 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.05 Other | | 0.05588 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355450 -12.475715 -12.475715 -8.3087938 3.071224 -2.8537415 -25.143864 -12.475715 0 1355500 -12.476105 -12.476105 0.84098991 0.76284112 1.762056 -0.0019274268 -12.476105 0 1355600 -12.476129 -12.476129 -0.053724623 -0.058520157 -0.062637728 -0.040015982 -12.476129 0 1355700 -12.476129 -12.476129 0.010815306 0.017445735 -0.0077240139 0.022724196 -12.476129 0 1355800 -12.476129 -12.476129 0.00027239344 -0.0020685624 0.00092617415 0.0019595685 -12.476129 0 1355900 -12.476129 -12.476129 0.0013973942 0.0012239443 0.0015686832 0.0013995551 -12.476129 0 1356000 -12.476129 -12.476129 -0.0001803838 0.0020273657 0.0025444764 -0.0051129935 -12.476129 0 1356100 -12.476129 -12.476129 -1.9732156e-05 -1.9115291e-05 -1.9999884e-05 -2.0081294e-05 -12.476129 0 1356156 -12.476129 -12.476129 -1.7840746e-09 -5.3294926e-08 7.7895801e-08 -2.9953099e-08 -12.476129 0 Loop time of 2.00631 on 1 procs for 706 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4757145597 -12.4761289431 -12.4761289431 Force two-norm initial, final = 0.0852086 9.98583e-09 Force max component initial, final = 0.0825056 2.52835e-09 Final line search alpha, max atom move = 0.5 1.26417e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8351 | 1.8351 | 1.8351 | 0.0 | 91.47 Neigh | 0.054598 | 0.054598 | 0.054598 | 0.0 | 2.72 Comm | 0.034354 | 0.034354 | 0.034354 | 0.0 | 1.71 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.03 Other | | 0.08141 | | | 4.06 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1356156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356156 -12.481951 -12.481951 -10.231567 1.9370084 -3.8609819 -28.770727 -12.481951 0 1356200 -12.48244 -12.48244 0.092001763 -1.3839837 0.75885744 0.90113158 -12.48244 0 1356300 -12.482486 -12.482486 0.040755928 0.34038886 -0.07656611 -0.14155496 -12.482486 0 1356400 -12.482487 -12.482487 0.046674285 0.11837299 0.055138897 -0.033489032 -12.482487 0 1356500 -12.482487 -12.482487 0.0031169447 0.00088017065 0.0025411388 0.0059295246 -12.482487 0 1356600 -12.482487 -12.482487 0.0022272394 0.00068130924 0.0035068126 0.0024935965 -12.482487 0 1356700 -12.482487 -12.482487 -0.0014460211 -0.00031074688 -0.0024999318 -0.0015273848 -12.482487 0 1356800 -12.482487 -12.482487 0.00024501888 -2.6669037e-05 0.00033207104 0.00042965464 -12.482487 0 1356862 -12.482487 -12.482487 -3.4366242e-08 -6.0875289e-08 -9.4721643e-08 5.2498205e-08 -12.482487 0 Loop time of 1.57709 on 1 procs for 706 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4819513953 -12.4824867992 -12.4824867992 Force two-norm initial, final = 0.0971686 1.88173e-08 Force max component initial, final = 0.0943728 3.53514e-09 Final line search alpha, max atom move = 0.5 1.76757e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 92.81 Neigh | 0.041026 | 0.041026 | 0.041026 | 0.0 | 2.60 Comm | 0.017785 | 0.017785 | 0.017785 | 0.0 | 1.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.05 Other | | 0.0537 | | | 3.40 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1356862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356862 -12.488645 -12.488645 -9.9576208 2.2663657 -3.3025094 -28.836719 -12.488645 0 1356900 -12.489165 -12.489165 -0.61399482 0.57905691 -0.36345169 -2.0575897 -12.489165 0 1357000 -12.489207 -12.489207 -0.038127817 0.24346759 -0.40660397 0.048752929 -12.489207 0 1357100 -12.489208 -12.489208 0.048832435 0.16538059 0.052580185 -0.071463471 -12.489208 0 1357200 -12.489209 -12.489209 0.0087831204 -0.059539154 0.076857952 0.0090305636 -12.489209 0 1357300 -12.489209 -12.489209 0.0023025973 0.001041318 0.0011614133 0.0047050605 -12.489209 0 1357400 -12.489209 -12.489209 0.00012968747 0.00013477742 0.00018409033 7.0194658e-05 -12.489209 0 1357500 -12.489209 -12.489209 2.5403886e-06 1.23884e-05 -3.2824199e-08 -4.7344099e-06 -12.489209 0 1357568 -12.489209 -12.489209 1.1389969e-09 8.7680849e-10 1.8199323e-09 7.2024994e-10 -12.489209 0 Loop time of 1.42255 on 1 procs for 706 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4886453272 -12.4892089718 -12.4892089718 Force two-norm initial, final = 0.0973299 7.6857e-10 Force max component initial, final = 0.0945491 1.68466e-10 Final line search alpha, max atom move = 0.5 8.42331e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3357 | 1.3357 | 1.3357 | 0.0 | 93.90 Neigh | 0.015919 | 0.015919 | 0.015919 | 0.0 | 1.12 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 1.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.05272 | | | 3.71 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1357568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357568 -12.495156 -12.495156 -9.1594028 3.0153668 -3.3486176 -27.144958 -12.495156 0 1357600 -12.495617 -12.495617 -3.0919456 -0.84380143 -5.1686439 -3.2633914 -12.495617 0 1357700 -12.495661 -12.495661 -0.083445683 0.044645788 -0.17078738 -0.12419546 -12.495661 0 1357800 -12.495662 -12.495662 -0.030320286 0.091043794 -0.0762602 -0.10574445 -12.495662 0 1357900 -12.495662 -12.495662 -0.027593399 0.052212061 0.048660759 -0.18365302 -12.495662 0 1358000 -12.495662 -12.495662 0.031873585 0.017737468 0.044206684 0.033676602 -12.495662 0 1358100 -12.495662 -12.495662 0.00024071038 0.00027954178 0.00017646978 0.00026611957 -12.495662 0 1358200 -12.495662 -12.495662 8.2454529e-06 1.5593145e-05 5.8281505e-06 3.3150637e-06 -12.495662 0 1358249 -12.495662 -12.495662 -2.0312233e-06 2.0313817e-06 -1.4066382e-06 -6.7184135e-06 -12.495662 0 Loop time of 1.50465 on 1 procs for 681 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 = -12.495156332 -12.4956622358 -12.4956622358 Force two-norm initial, final = 0.091982 2.55676e-08 Force max component initial, final = 0.0889659 2.20207e-08 Final line search alpha, max atom move = 1 2.20207e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 94.59 Neigh | 0.013904 | 0.013904 | 0.013904 | 0.0 | 0.92 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 1.11 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.04 Other | | 0.05009 | | | 3.33 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1358249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358249 -12.500523 -12.500523 -7.4217614 2.7415928 -3.0689416 -21.937935 -12.500523 0 1358300 -12.500836 -12.500836 -0.30120016 -0.59930898 0.86214243 -1.1664339 -12.500836 0 1358400 -12.500855 -12.500855 0.047216084 0.25693449 -0.24730172 0.13201548 -12.500855 0 1358500 -12.500857 -12.500857 -0.0096812314 -0.0493487 0.019782003 0.00052300207 -12.500857 0 1358600 -12.500857 -12.500857 -0.0073707038 -0.013212674 -0.0012326484 -0.0076667887 -12.500857 0 1358700 -12.500857 -12.500857 -0.0045898729 -0.0023988356 -0.0069255056 -0.0044452776 -12.500857 0 1358800 -12.500857 -12.500857 -0.0040177841 -0.0090589236 -0.00027238521 -0.0027220434 -12.500857 0 1358888 -12.500857 -12.500857 -0.00037679771 -0.00090561401 6.9153708e-05 -0.00029393282 -12.500857 0 Loop time of 1.29158 on 1 procs for 639 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 = -12.5005227447 -12.5008574439 -12.5008574439 Force two-norm initial, final = 0.0746102 4.17196e-06 Force max component initial, final = 0.071874 2.96571e-06 Final line search alpha, max atom move = 1 2.96571e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 93.90 Neigh | 0.012865 | 0.012865 | 0.012865 | 0.0 | 1.00 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 1.24 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.05 Other | | 0.04921 | | | 3.81 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1358888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358888 -12.503691 -12.503691 -3.5339151 3.2822078 -2.3471887 -11.536764 -12.503691 0 1358900 -12.503771 -12.503771 1.1446246 1.6943557 0.061091557 1.6784265 -12.503771 0 1359000 -12.503784 -12.503784 0.52446173 0.34003794 0.86735642 0.36599081 -12.503784 0 1359100 -12.503787 -12.503787 0.22105577 0.25440362 0.31783108 0.090932609 -12.503787 0 1359200 -12.503788 -12.503788 -0.00052176264 0.12449349 -0.012722773 -0.113336 -12.503788 0 1359300 -12.503788 -12.503788 -0.032821568 -0.083428998 -0.073804803 0.058769096 -12.503788 0 1359400 -12.503788 -12.503788 0.0003231435 0.016790321 0.012620371 -0.028441261 -12.503788 0 1359500 -12.503788 -12.503788 0.0080232418 0.0007426847 -0.0012281361 0.024555177 -12.503788 0 1359600 -12.503788 -12.503788 0.000601795 0.00053639978 0.00031244036 0.00095654487 -12.503788 0 1359700 -12.503788 -12.503788 0.0010992537 0.0016994335 0.0013951924 0.00020313512 -12.503788 0 1359800 -12.503788 -12.503788 -5.0008233e-05 -5.2568957e-05 -6.0443765e-05 -3.7011978e-05 -12.503788 0 1359801 -12.503788 -12.503788 -7.5774788e-06 -0.0001168284 0.00020613733 -0.00011204137 -12.503788 0 Loop time of 2.32075 on 1 procs for 913 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 = -12.5036910506 -12.5037880054 -12.5037880054 Force two-norm initial, final = 0.0408781 8.70974e-07 Force max component initial, final = 0.0377857 6.75108e-07 Final line search alpha, max atom move = 1 6.75108e-07 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2142 | 2.2142 | 2.2142 | 0.0 | 95.41 Neigh | 0.0053065 | 0.0053065 | 0.0053065 | 0.0 | 0.23 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.04 Other | | 0.07913 | | | 3.41 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1359801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359801 -12.50358 -12.50358 0.073725691 0.57660181 -1.2990127 0.94358793 -12.50358 0 1359900 -12.503581 -12.503581 0.0088449038 0.013790665 0.0080662126 0.0046778333 -12.503581 0 1360000 -12.503581 -12.503581 0.00042269249 0.00036250726 0.00044541382 0.00046015638 -12.503581 0 1360098 -12.503581 -12.503581 1.9530998e-05 4.5956649e-05 5.3365227e-06 7.2998234e-06 -12.503581 0 Loop time of 0.586922 on 1 procs for 297 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 = -12.5035804593 -12.5035811343 -12.5035811343 Force two-norm initial, final = 0.00562744 2.08931e-07 Force max component initial, final = 0.00425402 1.50498e-07 Final line search alpha, max atom move = 1 1.50498e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069225 | 0.0069225 | 0.0069225 | 0.0 | 1.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.05 Other | | 0.0225 | | | 3.83 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1360098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360098 -12.49998 -12.49998 5.4930473 0.41949637 0.17043153 15.889214 -12.49998 0 1360100 -12.499987 -12.499987 -0.24563764 0.59123227 0.69998063 -2.0281258 -12.499987 0 1360200 -12.500134 -12.500134 0.18297604 0.30356737 0.45681428 -0.21145354 -12.500134 0 1360300 -12.500134 -12.500134 -0.018754073 -0.023948314 -0.066255155 0.03394125 -12.500134 0 1360400 -12.500134 -12.500134 0.032193085 0.021867282 0.046216222 0.028495751 -12.500134 0 1360500 -12.500134 -12.500134 -0.0071001489 -0.00049928775 -0.0046817994 -0.01611936 -12.500134 0 1360600 -12.500134 -12.500134 -0.00056446232 -0.00044055037 -0.00027884335 -0.00097399325 -12.500134 0 1360700 -12.500134 -12.500134 -1.0183234e-05 -8.9793586e-06 -3.9478817e-06 -1.7622461e-05 -12.500134 0 1360800 -12.500134 -12.500134 -3.5580924e-08 -5.0294858e-08 3.1709449e-10 -5.6765008e-08 -12.500134 0 1360810 -12.500134 -12.500134 2.7456639e-09 3.6778472e-09 2.3588191e-09 2.2003254e-09 -12.500134 0 Loop time of 1.41415 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4999796969 -12.5001340155 -12.5001340155 Force two-norm initial, final = 0.0531779 1.56205e-10 Force max component initial, final = 0.0520343 3.74067e-11 Final line search alpha, max atom move = 0.5 1.87034e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 94.77 Neigh | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 0.15 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 1.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.05432 | | | 3.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360810 -12.493784 -12.493784 10.344153 0.18198714 2.3033076 28.547164 -12.493784 0 1360900 -12.494253 -12.494253 0.030533066 0.073769737 -0.062906848 0.080736308 -12.494253 0 1361000 -12.494255 -12.494255 -0.032294858 -0.0026678076 0.033729462 -0.12794623 -12.494255 0 1361100 -12.494255 -12.494255 -0.077884965 -0.23890117 -0.11530308 0.12054936 -12.494255 0 1361200 -12.494256 -12.494256 0.012369622 0.015898861 0.021234212 -2.42055e-05 -12.494256 0 1361300 -12.494256 -12.494256 -0.0020794296 -0.0027321428 -0.0034744478 -3.1698293e-05 -12.494256 0 1361400 -12.494256 -12.494256 0.00048015717 0.0021243559 0.0016041487 -0.0022880331 -12.494256 0 1361500 -12.494256 -12.494256 0.00033232849 -0.00035264407 0.00011834818 0.0012312814 -12.494256 0 1361516 -12.494256 -12.494256 -9.0584658e-07 -2.5397479e-05 2.8250379e-05 -5.57044e-06 -12.494256 0 Loop time of 1.96842 on 1 procs for 706 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4937837128 -12.4942556083 -12.4942556083 Force two-norm initial, final = 0.0957924 6.99456e-07 Force max component initial, final = 0.0935042 1.63897e-07 Final line search alpha, max atom move = 0.5 8.19484e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8671 | 1.8671 | 1.8671 | 0.0 | 94.85 Neigh | 0.012216 | 0.012216 | 0.012216 | 0.0 | 0.62 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 1.68 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.04 Other | | 0.05512 | | | 2.80 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1361516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361516 -12.48633 -12.48633 12.125075 -1.6386767 2.1130184 35.900885 -12.48633 0 1361600 -12.487033 -12.487033 0.56166703 0.22882862 0.27705009 1.1791224 -12.487033 0 1361700 -12.487046 -12.487046 -0.05788569 -0.038174198 -0.093596595 -0.041886278 -12.487046 0 1361800 -12.487046 -12.487046 -0.0046582718 0.01711244 -0.045812026 0.014724771 -12.487046 0 1361900 -12.487046 -12.487046 -0.0045451031 0.016342635 -0.0059066833 -0.024071261 -12.487046 0 1362000 -12.487046 -12.487046 -0.0097629022 -0.016863743 -0.010512037 -0.001912927 -12.487046 0 1362100 -12.487046 -12.487046 -0.0011693399 0.0036870175 -0.00095560844 -0.0062394289 -12.487046 0 1362200 -12.487046 -12.487046 -0.003490397 0.0070814242 -0.010993406 -0.0065592095 -12.487046 0 1362300 -12.487046 -12.487046 0.00035682828 0.00072527807 -4.1222483e-06 0.00034932902 -12.487046 0 1362324 -12.487046 -12.487046 2.2182991e-05 1.8532897e-05 2.5732322e-05 2.2283754e-05 -12.487046 0 Loop time of 1.70096 on 1 procs for 808 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 = -12.4863303734 -12.4870460969 -12.4870460969 Force two-norm initial, final = 0.1204 2.17066e-07 Force max component initial, final = 0.117632 8.43434e-08 Final line search alpha, max atom move = 1 8.43434e-08 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6119 | 1.6119 | 1.6119 | 0.0 | 94.76 Neigh | 0.009475 | 0.009475 | 0.009475 | 0.0 | 0.56 Comm | 0.019143 | 0.019143 | 0.019143 | 0.0 | 1.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.04 Other | | 0.0596 | | | 3.50 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1362324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362324 -12.478676 -12.478676 13.252421 -1.4681021 2.4521851 38.773181 -12.478676 0 1362400 -12.479458 -12.479458 -0.10746363 -0.74666236 0.43645621 -0.012184736 -12.479458 0 1362500 -12.479487 -12.479487 0.018484238 -0.18868952 -0.0031640225 0.24730626 -12.479487 0 1362600 -12.479487 -12.479487 -0.018388451 -0.02160543 0.042325994 -0.075885918 -12.479487 0 1362700 -12.479488 -12.479488 0.016800627 0.017060596 0.012188255 0.021153031 -12.479488 0 1362800 -12.479488 -12.479488 -0.0098142097 -0.00060038691 -0.01532336 -0.013518882 -12.479488 0 1362900 -12.479488 -12.479488 -0.0020781153 -0.0026831925 -0.0013911023 -0.0021600512 -12.479488 0 1362970 -12.479488 -12.479488 -8.0001195e-05 5.7033522e-05 -0.0013297613 0.0010327242 -12.479488 0 Loop time of 2.5787 on 1 procs for 646 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 = -12.4786762546 -12.4794877506 -12.4794877506 Force two-norm initial, final = 0.130014 5.60804e-06 Force max component initial, final = 0.127095 4.36062e-06 Final line search alpha, max atom move = 1 4.36062e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4475 | 2.4475 | 2.4475 | 0.0 | 94.91 Neigh | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.98 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 0.66 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.03 Other | | 0.0883 | | | 3.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1362970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362970 -12.471533 -12.471533 13.115294 -2.7503505 3.4721577 38.624075 -12.471533 0 1363000 -12.472249 -12.472249 -3.7020778 -1.0863308 -5.1057776 -4.914125 -12.472249 0 1363100 -12.472308 -12.472308 0.08174929 0.083692469 0.061904233 0.099651169 -12.472308 0 1363200 -12.472309 -12.472309 -0.030898065 -0.010736059 -0.055531924 -0.026426212 -12.472309 0 1363300 -12.472309 -12.472309 0.0091652419 -0.025710632 0.041611266 0.011595092 -12.472309 0 1363400 -12.472309 -12.472309 0.0069605645 0.012680449 0.011572078 -0.0033708337 -12.472309 0 1363500 -12.472309 -12.472309 -0.0078048972 -0.010396921 -0.0094485794 -0.0035691913 -12.472309 0 1363600 -12.472309 -12.472309 0.0073499332 0.007632995 0.0064646865 0.0079521182 -12.472309 0 1363700 -12.472309 -12.472309 -0.00043867735 -0.003176567 0.0037541709 -0.001893636 -12.472309 0 1363800 -12.472309 -12.472309 -4.9840531e-05 9.1141505e-05 -0.00062683401 0.00038617091 -12.472309 0 1363900 -12.472309 -12.472309 8.8842333e-06 1.8603002e-05 1.6307465e-05 -8.2577676e-06 -12.472309 0 1364000 -12.472309 -12.472309 -1.7353762e-07 -4.6485135e-07 -1.9217316e-08 -3.6544179e-08 -12.472309 0 1364025 -12.472309 -12.472309 -7.4792171e-09 7.0511783e-09 1.2141059e-08 -4.1629888e-08 -12.472309 0 Loop time of 2.46937 on 1 procs for 1055 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4715327974 -12.4723091114 -12.4723091114 Force two-norm initial, final = 0.129894 5.98795e-10 Force max component initial, final = 0.126665 1.36519e-10 Final line search alpha, max atom move = 0.5 6.82593e-11 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3297 | 2.3297 | 2.3297 | 0.0 | 94.34 Neigh | 0.012275 | 0.012275 | 0.012275 | 0.0 | 0.50 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 1.07 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.04 Other | | 0.09972 | | | 4.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1364025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364025 -12.465244 -12.465244 11.204497 -3.1383362 2.4548728 34.296953 -12.465244 0 1364100 -12.465858 -12.465858 0.68017991 1.267313 1.6683277 -0.89510105 -12.465858 0 1364200 -12.465869 -12.465869 0.022705591 0.019959481 0.0022342332 0.045923058 -12.465869 0 1364300 -12.465869 -12.465869 0.00088845072 -4.1098345e-05 7.7552292e-05 0.0026288982 -12.465869 0 1364380 -12.465869 -12.465869 -3.2617099e-07 -8.5693022e-07 -7.1135844e-07 5.8977568e-07 -12.465869 0 Loop time of 0.809769 on 1 procs for 355 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4652439118 -12.4658687891 -12.4658687891 Force two-norm initial, final = 0.11544 2.87824e-07 Force max component initial, final = 0.112528 5.03941e-08 Final line search alpha, max atom move = 0.5 2.51971e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75796 | 0.75796 | 0.75796 | 0.0 | 93.60 Neigh | 0.012121 | 0.012121 | 0.012121 | 0.0 | 1.50 Comm | 0.0097785 | 0.0097785 | 0.0097785 | 0.0 | 1.21 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.05 Other | | 0.02947 | | | 3.64 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1364380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364380 -12.459894 -12.459894 10.302756 -2.2256312 2.393766 30.740133 -12.459894 0 1364400 -12.460329 -12.460329 -1.9361608 -3.3968701 -1.2025213 -1.2090908 -12.460329 0 1364500 -12.460383 -12.460383 -0.011667379 -0.0042607522 0.022687213 -0.053428598 -12.460383 0 1364600 -12.460383 -12.460383 0.0036815527 0.00034738821 0.028679115 -0.017981846 -12.460383 0 1364700 -12.460383 -12.460383 -0.0026409856 -0.0028174367 -0.0024919313 -0.0026135888 -12.460383 0 1364800 -12.460383 -12.460383 -0.0006276329 -0.00058156557 -0.00093206275 -0.00036927037 -12.460383 0 1364900 -12.460383 -12.460383 0.00021891438 2.9594818e-05 0.0010462069 -0.00041905855 -12.460383 0 1365000 -12.460383 -12.460383 -4.1020063e-05 -2.7885372e-05 -0.00018010521 8.4930397e-05 -12.460383 0 1365013 -12.460383 -12.460383 0.00016418327 0.00024858559 0.00010396022 0.00014000399 -12.460383 0 Loop time of 1.36715 on 1 procs for 633 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 = -12.4598942595 -12.4603831784 -12.4603831784 Force two-norm initial, final = 0.103274 1.0036e-06 Force max component initial, final = 0.100901 8.16322e-07 Final line search alpha, max atom move = 1 8.16322e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 94.56 Neigh | 0.0063682 | 0.0063682 | 0.0063682 | 0.0 | 0.47 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 1.15 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.05144 | | | 3.76 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1365013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365013 -12.455553 -12.455553 7.8861424 -2.4055456 1.5051236 24.558849 -12.455553 0 1365100 -12.455865 -12.455865 0.83744694 1.1182103 0.34381659 1.050314 -12.455865 0 1365200 -12.455876 -12.455876 0.14731058 -0.041380527 -0.58787174 1.071184 -12.455876 0 1365300 -12.455877 -12.455877 -0.18687005 -0.32126121 0.014416533 -0.25376548 -12.455877 0 1365400 -12.455878 -12.455878 0.067799599 0.037752948 0.11197015 0.053675701 -12.455878 0 1365500 -12.455878 -12.455878 0.061204366 0.065326144 0.069074851 0.049212103 -12.455878 0 1365600 -12.455878 -12.455878 0.0059423373 0.009360248 0.0058198769 0.0026468871 -12.455878 0 1365700 -12.455878 -12.455878 0.00022216564 0.00049916069 9.8165843e-05 6.9170384e-05 -12.455878 0 1365800 -12.455878 -12.455878 -3.7237117e-05 -2.1099589e-06 -7.2972203e-05 -3.6629189e-05 -12.455878 0 1365842 -12.455878 -12.455878 -1.2676883e-05 -2.2121655e-07 -2.5660963e-05 -1.2148469e-05 -12.455878 0 Loop time of 1.75352 on 1 procs for 829 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 = -12.4555532453 -12.4558780956 -12.4558780956 Force two-norm initial, final = 0.0826623 9.34018e-08 Force max component initial, final = 0.0806438 8.42871e-08 Final line search alpha, max atom move = 1 8.42871e-08 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6576 | 1.6576 | 1.6576 | 0.0 | 94.53 Neigh | 0.0090389 | 0.0090389 | 0.0090389 | 0.0 | 0.52 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 1.17 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.0654 | | | 3.73 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1365842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365842 -12.452142 -12.452142 5.4766672 -2.5053765 0.67388986 18.261488 -12.452142 0 1365900 -12.452336 -12.452336 0.39910654 0.33566557 -0.29140881 1.1530629 -12.452336 0 1366000 -12.452341 -12.452341 0.25704728 0.54475673 0.23652054 -0.010135433 -12.452341 0 1366100 -12.452341 -12.452341 -0.039783481 -0.046888855 0.013028948 -0.085490535 -12.452341 0 1366200 -12.452341 -12.452341 -0.0050220394 -0.013584135 -0.011900541 0.010418558 -12.452341 0 1366300 -12.452341 -12.452341 0.0096585029 -0.010582376 -0.014372416 0.053930301 -12.452341 0 1366400 -12.452341 -12.452341 0.018607071 0.010556031 0.013028135 0.032237048 -12.452341 0 1366500 -12.452341 -12.452341 0.0060566953 0.0072670147 0.0068786937 0.0040243775 -12.452341 0 1366600 -12.452341 -12.452341 0.013029763 0.031985797 0.013059055 -0.005955564 -12.452341 0 1366700 -12.452341 -12.452341 0.00028515075 0.00033408159 0.00043948307 8.188757e-05 -12.452341 0 1366800 -12.452341 -12.452341 0.00066277669 0.0010943206 0.0011857006 -0.00029169111 -12.452341 0 1366900 -12.452341 -12.452341 -1.6356785e-07 -1.0496088e-05 -1.580995e-06 1.1586379e-05 -12.452341 0 1366910 -12.452341 -12.452341 2.6831298e-09 -5.944666e-06 7.3966841e-06 -1.4439687e-06 -12.452341 0 Loop time of 2.35329 on 1 procs for 1068 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4521415081 -12.4523411363 -12.4523411363 Force two-norm initial, final = 0.0617551 7.63926e-08 Force max component initial, final = 0.0599843 2.43019e-08 Final line search alpha, max atom move = 0.5 1.21509e-08 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2327 | 2.2327 | 2.2327 | 0.0 | 94.88 Neigh | 0.0071609 | 0.0071609 | 0.0071609 | 0.0 | 0.30 Comm | 0.026227 | 0.026227 | 0.026227 | 0.0 | 1.11 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.05 Other | | 0.08583 | | | 3.65 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366910 -12.449693 -12.449693 3.7469525 -1.9951243 0.32502029 12.910962 -12.449693 0 1367000 -12.449788 -12.449788 0.0004098862 -0.10630353 -0.17414281 0.281676 -12.449788 0 1367100 -12.44979 -12.44979 0.12642734 0.051214375 0.33325793 -0.0051902687 -12.44979 0 1367200 -12.44979 -12.44979 -0.047975721 0.039970986 -0.25774975 0.073851599 -12.44979 0 1367300 -12.449791 -12.449791 0.035431615 0.22507471 -0.065200234 -0.053579634 -12.449791 0 1367400 -12.449792 -12.449792 -0.0025261793 0.00083890352 -0.0011957609 -0.0072216805 -12.449792 0 1367500 -12.449792 -12.449792 -0.0018745708 -0.012580315 0.0065431435 0.00041345876 -12.449792 0 1367600 -12.449792 -12.449792 -0.00024875961 -0.00013601687 -0.00034541394 -0.00026484801 -12.449792 0 1367700 -12.449792 -12.449792 -1.2888389e-05 -1.4649435e-05 -1.2645848e-05 -1.1369883e-05 -12.449792 0 1367750 -12.449792 -12.449792 1.285175e-05 1.7468846e-05 1.6485247e-05 4.601157e-06 -12.449792 0 Loop time of 1.84667 on 1 procs for 840 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4496925679 -12.4497915297 -12.4497915297 Force two-norm initial, final = 0.0437803 8.19622e-08 Force max component initial, final = 0.0424201 5.74063e-08 Final line search alpha, max atom move = 1 5.74063e-08 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.741 | 1.741 | 1.741 | 0.0 | 94.28 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.21 Comm | 0.033405 | 0.033405 | 0.033405 | 0.0 | 1.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.06745 | | | 3.65 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1367750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367750 -12.448149 -12.448149 2.7660697 -0.93134887 0.50205461 8.7275033 -12.448149 0 1367800 -12.448189 -12.448189 0.27556516 0.56399305 0.18225342 0.080448996 -12.448189 0 1367900 -12.44819 -12.44819 0.029697405 -0.001980425 -0.0076013254 0.098673966 -12.44819 0 1368000 -12.44819 -12.44819 0.17641211 0.10079257 0.24915402 0.17928972 -12.44819 0 1368100 -12.448191 -12.448191 0.02516008 0.090974143 0.0068512369 -0.02234514 -12.448191 0 1368200 -12.448191 -12.448191 0.02990761 0.020495601 0.068590001 0.00063722807 -12.448191 0 1368300 -12.448191 -12.448191 0.00084070178 0.0037198017 -0.0016995124 0.00050181608 -12.448191 0 1368400 -12.448191 -12.448191 0.00012560372 -8.9649697e-06 -0.00071970343 0.0011054796 -12.448191 0 1368456 -12.448191 -12.448191 1.7200006e-09 -5.3798681e-08 -3.9897376e-07 4.5793244e-07 -12.448191 0 Loop time of 1.65473 on 1 procs for 706 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4481486595 -12.4481913303 -12.4481913303 Force two-norm initial, final = 0.0293983 2.81232e-07 Force max component initial, final = 0.0286797 4.62988e-08 Final line search alpha, max atom move = 0.5 2.31494e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 93.05 Neigh | 0.0036309 | 0.0036309 | 0.0036309 | 0.0 | 0.22 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 1.05 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Other | | 0.09305 | | | 5.62 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368456 -12.447512 -12.447512 0.47228254 -0.40531024 -0.78701146 2.6091693 -12.447512 0 1368500 -12.447517 -12.447517 -0.14267787 -0.079876268 -0.2503928 -0.097764549 -12.447517 0 1368600 -12.447517 -12.447517 0.0063484191 0.010861193 0.012177072 -0.0039930075 -12.447517 0 1368700 -12.447517 -12.447517 -0.00046576549 -0.00034769535 -0.00031127361 -0.0007383275 -12.447517 0 1368765 -12.447517 -12.447517 6.3624505e-05 -0.00052057151 -0.00033948356 0.0010509286 -12.447517 0 Loop time of 0.6562 on 1 procs for 309 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 = -12.4475115604 -12.4475170513 -12.4475170513 Force two-norm initial, final = 0.00929468 4.29677e-06 Force max component initial, final = 0.0085751 3.45386e-06 Final line search alpha, max atom move = 1 3.45386e-06 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62194 | 0.62194 | 0.62194 | 0.0 | 94.78 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.11 Comm | 0.0076737 | 0.0076737 | 0.0076737 | 0.0 | 1.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.05 Other | | 0.0255 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1368765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368765 -12.44777 -12.44777 -0.42439219 0.17856604 -0.10618919 -1.3455534 -12.44777 0 1368800 -12.447771 -12.447771 0.17649664 0.20238432 0.1768779 0.1502277 -12.447771 0 1368900 -12.447771 -12.447771 0.00092798566 0.0052829749 -0.0010309023 -0.0014681156 -12.447771 0 1369000 -12.447771 -12.447771 -4.5321998e-05 -7.5601183e-05 5.9670101e-05 -0.00012003491 -12.447771 0 1369100 -12.447771 -12.447771 -6.4833143e-06 -3.2379662e-06 -9.6585696e-06 -6.5534071e-06 -12.447771 0 1369130 -12.447771 -12.447771 1.439266e-07 2.5165491e-07 2.2623137e-07 -4.6106465e-08 -12.447771 0 Loop time of 0.764885 on 1 procs for 365 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4477697226 -12.4477707643 -12.4477707643 Force two-norm initial, final = 0.00455131 1.93295e-09 Force max component initial, final = 0.00442231 8.27075e-10 Final line search alpha, max atom move = 0.5 4.13537e-10 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72718 | 0.72718 | 0.72718 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087209 | 0.0087209 | 0.0087209 | 0.0 | 1.14 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.04 Other | | 0.02858 | | | 3.74 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369130 -12.448924 -12.448924 -1.9568232 0.70597218 -0.38908357 -6.1873581 -12.448924 0 1369200 -12.448945 -12.448945 -0.061184517 -0.051933815 -0.32650889 0.19488915 -12.448945 0 1369300 -12.448946 -12.448946 0.19998701 -0.077591387 0.21086016 0.46669226 -12.448946 0 1369400 -12.448946 -12.448946 -0.054937643 -0.070402076 -0.018571752 -0.0758391 -12.448946 0 1369500 -12.448946 -12.448946 0.0036202193 0.0076265943 -0.0036983159 0.0069323794 -12.448946 0 1369600 -12.448946 -12.448946 0.00027205216 0.0047285445 0.00035763117 -0.0042700192 -12.448946 0 1369700 -12.448946 -12.448946 -0.00091928674 -0.002177693 0.0012062105 -0.0017863777 -12.448946 0 1369800 -12.448946 -12.448946 -0.00022577744 -0.00019150903 -0.00039136519 -9.4458109e-05 -12.448946 0 1369841 -12.448946 -12.448946 2.5557077e-08 1.0269223e-05 -6.1647772e-06 -4.0277742e-06 -12.448946 0 Loop time of 1.45893 on 1 procs for 711 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4489238327 -12.4489463579 -12.4489463579 Force two-norm initial, final = 0.020864 7.85802e-08 Force max component initial, final = 0.0203351 3.3747e-08 Final line search alpha, max atom move = 0.5 1.68735e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3835 | 1.3835 | 1.3835 | 0.0 | 94.83 Neigh | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 0.14 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 1.17 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.05546 | | | 3.80 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1369841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369841 -12.450985 -12.450985 -3.4558792 1.1949999 -0.66638816 -10.896249 -12.450985 0 1369900 -12.451051 -12.451051 -0.11804712 -1.2340326 -0.23670333 1.1165946 -12.451051 0 1370000 -12.451056 -12.451056 -0.021255634 -0.034676215 -0.031366018 0.00227533 -12.451056 0 1370100 -12.451056 -12.451056 -0.024025342 -0.02146816 -0.017610499 -0.032997367 -12.451056 0 1370200 -12.451056 -12.451056 -0.00051005984 -0.011565314 0.0032054826 0.0068296524 -12.451056 0 1370300 -12.451056 -12.451056 -0.00015715634 -0.00060799477 0.0002183643 -8.1838559e-05 -12.451056 0 1370400 -12.451056 -12.451056 -1.2130874e-05 -6.3337791e-05 1.1793687e-05 1.515148e-05 -12.451056 0 1370500 -12.451056 -12.451056 -7.0264798e-08 -1.3109521e-06 1.169349e-06 -6.9191276e-08 -12.451056 0 1370526 -12.451056 -12.451056 -1.9899869e-08 3.2969739e-07 -2.4828684e-07 -1.4111016e-07 -12.451056 0 Loop time of 1.45549 on 1 procs for 685 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 = -12.450984535 -12.4510558271 -12.4510558271 Force two-norm initial, final = 0.0367219 2.12736e-09 Force max component initial, final = 0.0358079 1.08328e-09 Final line search alpha, max atom move = 1 1.08328e-09 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 94.67 Neigh | 0.0056708 | 0.0056708 | 0.0056708 | 0.0 | 0.39 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 1.21 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.05352 | | | 3.68 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1370526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370526 -12.453971 -12.453971 -4.9228369 1.6306423 -0.93878568 -15.460367 -12.453971 0 1370600 -12.454115 -12.454115 0.023499917 -0.042889827 0.046088358 0.067301221 -12.454115 0 1370700 -12.454116 -12.454116 -0.037834604 0.066741543 -0.22277388 0.042528526 -12.454116 0 1370800 -12.454117 -12.454117 -0.12036494 -0.032300955 -0.099758289 -0.22903557 -12.454117 0 1370900 -12.454117 -12.454117 0.0097412339 0.036862498 0.0077641364 -0.015402933 -12.454117 0 1371000 -12.454117 -12.454117 -0.0019268029 -0.002153741 -0.0024102942 -0.0012163735 -12.454117 0 1371100 -12.454117 -12.454117 0.0014094812 0.0010335182 0.0012890676 0.0019058576 -12.454117 0 1371200 -12.454117 -12.454117 -0.00018933814 4.0358311e-05 -0.00030763524 -0.0003007375 -12.454117 0 1371231 -12.454117 -12.454117 -4.9041694e-08 1.2418068e-06 -4.8728017e-07 -9.0165174e-07 -12.454117 0 Loop time of 1.47656 on 1 procs for 705 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4539705255 -12.454117061 -12.454117061 Force two-norm initial, final = 0.0520794 1.69937e-07 Force max component initial, final = 0.0507988 3.91996e-08 Final line search alpha, max atom move = 1 3.91996e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3985 | 1.3985 | 1.3985 | 0.0 | 94.71 Neigh | 0.0066667 | 0.0066667 | 0.0066667 | 0.0 | 0.45 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 1.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.04 Other | | 0.05314 | | | 3.60 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1371231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371231 -12.45791 -12.45791 -5.6773176 2.843951 -1.0332653 -18.842638 -12.45791 0 1371300 -12.458137 -12.458137 -0.038616102 0.90515387 -0.33852449 -0.68247769 -12.458137 0 1371400 -12.458144 -12.458144 -0.16558762 0.35719257 -0.341224 -0.51273143 -12.458144 0 1371500 -12.458146 -12.458146 -0.10665009 -0.017952394 -0.1784792 -0.12351867 -12.458146 0 1371600 -12.458146 -12.458146 0.092977371 0.16799382 0.1336266 -0.022688305 -12.458146 0 1371700 -12.458146 -12.458146 0.017192546 -0.0081079044 -0.067949779 0.12763532 -12.458146 0 1371800 -12.458146 -12.458146 -0.020763622 -0.040747139 0.027498925 -0.049042651 -12.458146 0 1371900 -12.458146 -12.458146 -0.017462289 -0.014543163 -0.029982581 -0.007861123 -12.458146 0 1372000 -12.458146 -12.458146 -0.0012238183 -0.0020832432 -0.0030523159 0.0014641043 -12.458146 0 1372100 -12.458146 -12.458146 2.2632165e-05 2.2753142e-05 2.4539102e-05 2.0604251e-05 -12.458146 0 1372200 -12.458146 -12.458146 -1.1507343e-07 -4.8721232e-08 -4.3534075e-08 -2.5296499e-07 -12.458146 0 1372300 -12.458146 -12.458146 2.1440452e-08 4.1660975e-08 2.5863514e-08 -3.2031322e-09 -12.458146 0 1372400 -12.458146 -12.458146 -2.1239825e-09 -9.1681073e-09 -3.2121614e-08 3.4917774e-08 -12.458146 0 1372500 -12.458146 -12.458146 3.0015569e-11 1.6517134e-10 -5.1483859e-11 -2.3640772e-11 -12.458146 0 1372536 -12.458146 -12.458146 1.4370443e-12 2.1169725e-11 -1.2414577e-11 -4.4440148e-12 -12.458146 0 Loop time of 3.20479 on 1 procs for 1305 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.45790957 -12.4581462012 -12.4581462012 Force two-norm initial, final = 0.0638894 3.2587e-13 Force max component initial, final = 0.0618981 7.79421e-14 Final line search alpha, max atom move = 0.5 3.89711e-14 Iterations, force evaluations = 1305 2607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0331 | 3.0331 | 3.0331 | 0.0 | 94.64 Neigh | 0.0071759 | 0.0071759 | 0.0071759 | 0.0 | 0.22 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 1.01 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.04 Other | | 0.1306 | | | 4.07 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1372536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372536 -12.462834 -12.462834 -7.0644212 3.1029783 -1.2957285 -23.000513 -12.462834 0 1372600 -12.463173 -12.463173 0.18856216 1.743066 -1.9434797 0.76610015 -12.463173 0 1372700 -12.463185 -12.463185 0.057800396 -0.1994501 0.41532466 -0.042473375 -12.463185 0 1372800 -12.463186 -12.463186 0.04516446 -0.0458268 0.11520137 0.066118808 -12.463186 0 1372900 -12.463186 -12.463186 0.00029000539 0.0057061558 -0.0064485837 0.001612444 -12.463186 0 1373000 -12.463186 -12.463186 0.00010796792 -0.00036463082 -0.0010926136 0.0017811481 -12.463186 0 1373100 -12.463186 -12.463186 9.2713452e-05 0.00011399311 7.5802194e-05 8.8345053e-05 -12.463186 0 1373134 -12.463186 -12.463186 -3.121612e-05 -9.6472397e-05 1.3483735e-05 -1.0659699e-05 -12.463186 0 Loop time of 1.45947 on 1 procs for 598 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4628337867 -12.4631858822 -12.4631858822 Force two-norm initial, final = 0.0778 4.1115e-07 Force max component initial, final = 0.0755349 3.16696e-07 Final line search alpha, max atom move = 1 3.16696e-07 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 92.21 Neigh | 0.0084376 | 0.0084376 | 0.0084376 | 0.0 | 0.58 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 2.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.04 Other | | 0.07405 | | | 5.07 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1373134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373134 -12.46867 -12.46867 -8.6250721 2.9987952 -1.4513317 -27.42268 -12.46867 0 1373200 -12.469154 -12.469154 -0.67992877 -0.51057584 -0.39948345 -1.129727 -12.469154 0 1373300 -12.469163 -12.469163 0.075157539 0.11433102 0.066721646 0.044419948 -12.469163 0 1373400 -12.469163 -12.469163 -0.011884945 0.023155128 -0.074911321 0.016101358 -12.469163 0 1373500 -12.469163 -12.469163 0.068790868 0.075323787 0.10332558 0.027723234 -12.469163 0 1373600 -12.469163 -12.469163 -0.0018426711 0.0073736944 -0.015009554 0.0021078466 -12.469163 0 1373700 -12.469163 -12.469163 -4.285691e-05 -4.8228046e-05 2.5965649e-06 -8.2939249e-05 -12.469163 0 1373773 -12.469163 -12.469163 -2.5912052e-06 3.7525774e-06 -2.9436579e-06 -8.5825351e-06 -12.469163 0 Loop time of 1.23755 on 1 procs for 639 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 = -12.4686704579 -12.4691632072 -12.4691632072 Force two-norm initial, final = 0.0923636 3.68463e-08 Force max component initial, final = 0.090028 2.81772e-08 Final line search alpha, max atom move = 1 2.81772e-08 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 93.48 Neigh | 0.012811 | 0.012811 | 0.012811 | 0.0 | 1.04 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 1.28 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.05136 | | | 4.15 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1373773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373773 -12.475386 -12.475386 -11.01902 0.92661036 -2.4436739 -31.539995 -12.475386 0 1373800 -12.475969 -12.475969 -0.42306239 -0.51750116 -0.46022322 -0.29146278 -12.475969 0 1373900 -12.47603 -12.47603 0.38972193 1.2284342 -0.061283583 0.0020151342 -12.47603 0 1374000 -12.476031 -12.476031 0.025495015 0.023604571 -0.023908547 0.076789019 -12.476031 0 1374100 -12.476031 -12.476031 -0.009440456 -0.027748344 -0.0040896764 0.0035166519 -12.476031 0 1374200 -12.476031 -12.476031 -0.002520211 -0.0024588317 -0.0033847772 -0.0017170242 -12.476031 0 1374300 -12.476031 -12.476031 -1.9828861e-05 -0.00019514298 -6.7974349e-05 0.00020363075 -12.476031 0 1374400 -12.476031 -12.476031 3.7155077e-05 2.5318371e-05 -1.5602253e-06 8.7707085e-05 -12.476031 0 1374427 -12.476031 -12.476031 -1.7981847e-05 -2.8991488e-05 -1.9890405e-05 -5.0636462e-06 -12.476031 0 Loop time of 1.28697 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.475385778 -12.4760313824 -12.4760313824 Force two-norm initial, final = 0.105742 1.20734e-07 Force max component initial, final = 0.103505 9.50895e-08 Final line search alpha, max atom move = 1 9.50895e-08 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 93.40 Neigh | 0.018104 | 0.018104 | 0.018104 | 0.0 | 1.41 Comm | 0.016554 | 0.016554 | 0.016554 | 0.0 | 1.29 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.04952 | | | 3.85 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1374427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374427 -12.482771 -12.482771 -11.004816 1.2176571 -1.9947552 -32.237351 -12.482771 0 1374500 -12.483462 -12.483462 -0.93835103 -1.9617304 -0.76301195 -0.090310785 -12.483462 0 1374600 -12.483477 -12.483477 -0.074990969 -0.12018012 -0.094731256 -0.010061529 -12.483477 0 1374700 -12.483477 -12.483477 0.01519187 0.047841939 0.0054907376 -0.0077570649 -12.483477 0 1374800 -12.483477 -12.483477 0.00076926776 0.0016275927 0.0041286404 -0.0034484299 -12.483477 0 1374900 -12.483477 -12.483477 0.0081398502 0.019793317 0.014667525 -0.010041291 -12.483477 0 1375000 -12.483477 -12.483477 7.2510786e-05 0.00013709842 9.1264638e-05 -1.0830702e-05 -12.483477 0 1375100 -12.483477 -12.483477 0.00057515872 0.00066553839 0.00078889602 0.00027104175 -12.483477 0 Loop time of 1.32505 on 1 procs for 673 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4827713293 -12.4834773952 -12.4834773952 Force two-norm initial, final = 0.108084 3.50269e-06 Force max component initial, final = 0.105743 2.58662e-06 Final line search alpha, max atom move = 1 2.58662e-06 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 93.64 Neigh | 0.015141 | 0.015141 | 0.015141 | 0.0 | 1.14 Comm | 0.017029 | 0.017029 | 0.017029 | 0.0 | 1.29 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.05138 | | | 3.88 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 41 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 : 1375100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375100 -12.490262 -12.490262 -9.9146798 2.6734208 -1.8322406 -30.585219 -12.490262 0 1375200 -12.490942 -12.490942 -0.037189824 -0.014414727 -0.047831713 -0.049323032 -12.490942 0 1375300 -12.490943 -12.490943 -0.0093738313 -0.046134248 -0.0080510981 0.026063852 -12.490943 0 1375400 -12.490943 -12.490943 -0.0096951495 -0.030913956 0.0061152632 -0.0042867557 -12.490943 0 1375500 -12.490943 -12.490943 0.013200091 0.014387409 0.019329809 0.0058830569 -12.490943 0 1375600 -12.490943 -12.490943 -0.0075214392 -0.0085308664 -0.0031276507 -0.010905801 -12.490943 0 1375700 -12.490943 -12.490943 0.0019522667 -0.0017787823 0.0037439601 0.0038916222 -12.490943 0 1375800 -12.490943 -12.490943 0.00032418883 0.0029097572 0.00048682066 -0.0024240113 -12.490943 0 1375885 -12.490943 -12.490943 0.00010611151 0.00010227005 0.00023255906 -1.6494568e-05 -12.490943 0 Loop time of 1.98034 on 1 procs for 785 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 = -12.4902617846 -12.4909432573 -12.4909432573 Force two-norm initial, final = 0.102935 1.07093e-06 Force max component initial, final = 0.100277 7.62183e-07 Final line search alpha, max atom move = 1 7.62183e-07 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 93.39 Neigh | 0.01333 | 0.01333 | 0.01333 | 0.0 | 0.67 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 1.00 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.09686 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375885 -12.497115 -12.497115 -9.465933 1.0365263 -1.5934101 -27.840915 -12.497115 0 1375900 -12.497567 -12.497567 -5.4939956 -0.16670865 -6.5661803 -9.7490979 -12.497567 0 1376000 -12.497646 -12.497646 -0.13234867 0.2711888 -0.43042604 -0.23780878 -12.497646 0 1376100 -12.49765 -12.49765 0.091545791 0.41522699 -0.39799046 0.25740085 -12.49765 0 1376200 -12.49765 -12.49765 -0.041356172 -0.0034702179 -0.1684834 0.047885106 -12.49765 0 1376300 -12.49765 -12.49765 -0.0039484129 -0.00041087659 -0.052020627 0.040586265 -12.49765 0 1376400 -12.497651 -12.497651 -0.029288839 -0.084673702 -0.020217723 0.017024907 -12.497651 0 1376500 -12.497651 -12.497651 0.040822504 0.04527188 0.0350457 0.042149931 -12.497651 0 1376600 -12.497651 -12.497651 -0.0022436885 -0.00016983124 -0.0042323348 -0.0023288995 -12.497651 0 1376700 -12.497651 -12.497651 0.0003808882 0.0007040151 -5.8222322e-06 0.00044447175 -12.497651 0 1376800 -12.497651 -12.497651 0.00034972619 0.00045280736 0.00040257413 0.00019379708 -12.497651 0 1376827 -12.497651 -12.497651 0.00016012612 0.00023157598 6.8818496e-05 0.00017998389 -12.497651 0 Loop time of 1.92527 on 1 procs for 942 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 = -12.4971146487 -12.4976505506 -12.4976505506 Force two-norm initial, final = 0.0933196 9.88867e-07 Force max component initial, final = 0.0912393 7.58519e-07 Final line search alpha, max atom move = 1 7.58519e-07 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8086 | 1.8086 | 1.8086 | 0.0 | 93.94 Neigh | 0.018886 | 0.018886 | 0.018886 | 0.0 | 0.98 Comm | 0.023705 | 0.023705 | 0.023705 | 0.0 | 1.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.05 Other | | 0.07301 | | | 3.79 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 41 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 : 1376827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376827 -12.502199 -12.502199 -7.2091852 -0.85876978 -0.73615037 -20.032635 -12.502199 0 1376900 -12.502457 -12.502457 1.0388696 0.97458903 1.4722737 0.66974598 -12.502457 0 1377000 -12.502468 -12.502468 -0.49355966 0.18109443 -0.90315448 -0.75861894 -12.502468 0 1377100 -12.502471 -12.502471 0.067432437 0.16045486 -0.18710312 0.22894557 -12.502471 0 1377200 -12.502472 -12.502472 -0.0035720616 -0.0014437458 0.0079055809 -0.01717802 -12.502472 0 1377300 -12.502472 -12.502472 -0.002221353 -0.0011048411 -0.0088895692 0.0033303513 -12.502472 0 1377400 -12.502472 -12.502472 -0.001531267 -0.0052889948 0.0018525856 -0.0011573918 -12.502472 0 1377500 -12.502472 -12.502472 0.002054547 0.0021359318 0.0034226273 0.00060508177 -12.502472 0 1377600 -12.502472 -12.502472 -0.00058198427 0.0016589404 -0.00055050881 -0.0028543844 -12.502472 0 1377700 -12.502472 -12.502472 1.2675051e-06 6.2754448e-05 6.8682653e-05 -0.00012763459 -12.502472 0 1377800 -12.502472 -12.502472 2.6301639e-05 1.7607998e-05 8.2957409e-05 -2.1660489e-05 -12.502472 0 1377900 -12.502472 -12.502472 -7.2462757e-05 7.0581727e-05 -9.3246723e-05 -0.00019472328 -12.502472 0 1377914 -12.502472 -12.502472 -1.5858614e-05 -2.8455104e-05 -2.0572367e-05 1.4516296e-06 -12.502472 0 Loop time of 2.29898 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5021990472 -12.5024719561 -12.5024719561 Force two-norm initial, final = 0.0671021 1.37674e-07 Force max component initial, final = 0.065625 9.31844e-08 Final line search alpha, max atom move = 1 9.31844e-08 Iterations, force evaluations = 1087 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1714 | 2.1714 | 2.1714 | 0.0 | 94.45 Neigh | 0.01041 | 0.01041 | 0.01041 | 0.0 | 0.45 Comm | 0.027185 | 0.027185 | 0.027185 | 0.0 | 1.18 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.05 Other | | 0.08867 | | | 3.86 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1377914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377914 -12.504292 -12.504292 -2.7288461 -1.0525429 0.57482075 -7.7088161 -12.504292 0 1378000 -12.504331 -12.504331 -0.014956456 -0.01668633 -0.084467393 0.056284354 -12.504331 0 1378100 -12.504331 -12.504331 0.028877558 0.07210392 0.033485113 -0.01895636 -12.504331 0 1378200 -12.504331 -12.504331 -0.019866236 -0.026879833 -0.014439184 -0.018279691 -12.504331 0 1378300 -12.504331 -12.504331 0.00090628398 0.0012065333 0.00091551419 0.00059680445 -12.504331 0 1378400 -12.504331 -12.504331 -7.4005252e-07 3.418771e-06 -1.8722397e-05 1.3083468e-05 -12.504331 0 1378445 -12.504331 -12.504331 1.4438903e-05 7.4209268e-06 3.4739186e-05 1.1565949e-06 -12.504331 0 Loop time of 1.0737 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5042921063 -12.5043310584 -12.5043310584 Force two-norm initial, final = 0.0260789 1.2581e-07 Force max component initial, final = 0.0252466 1.13759e-07 Final line search alpha, max atom move = 1 1.13759e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 94.60 Neigh | 0.003875 | 0.003875 | 0.003875 | 0.0 | 0.36 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 1.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.04076 | | | 3.80 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1378445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378445 -12.502852 -12.502852 2.577004 -1.2503256 2.0747145 6.906623 -12.502852 0 1378500 -12.502882 -12.502882 0.11308132 0.53785172 -0.41610427 0.2174965 -12.502882 0 1378600 -12.502883 -12.502883 0.020669053 0.018528221 0.01322758 0.030251357 -12.502883 0 1378700 -12.502883 -12.502883 0.0010637258 0.0023491644 0.0011938636 -0.00035185063 -12.502883 0 1378800 -12.502883 -12.502883 0.00065191182 0.00046885312 0.00085169789 0.00063518443 -12.502883 0 1378900 -12.502883 -12.502883 -0.0015335252 -0.0014437929 -0.0014966728 -0.0016601099 -12.502883 0 1379000 -12.502883 -12.502883 6.0345737e-06 1.1233081e-06 1.2361148e-05 4.6192649e-06 -12.502883 0 1379100 -12.502883 -12.502883 -2.5649562e-07 -8.0313465e-08 -3.7774896e-07 -3.1142444e-07 -12.502883 0 1379157 -12.502883 -12.502883 9.5471278e-10 3.7328128e-10 1.2233074e-09 1.2675497e-09 -12.502883 0 Loop time of 1.51278 on 1 procs for 712 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 = -12.5028520667 -12.5028826277 -12.5028826277 Force two-norm initial, final = 0.0244317 7.03474e-11 Force max component initial, final = 0.0226172 1.58795e-11 Final line search alpha, max atom move = 0.5 7.93977e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 94.74 Neigh | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.14 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 1.18 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.05866 | | | 3.88 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1379157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379157 -12.498386 -12.498386 6.7786292 -2.8725875 3.1709241 20.037551 -12.498386 0 1379200 -12.498615 -12.498615 0.56162912 -0.053523347 0.5797523 1.1586584 -12.498615 0 1379300 -12.498628 -12.498628 0.058209319 0.0042318539 -0.0046078985 0.175004 -12.498628 0 1379400 -12.498628 -12.498628 0.0024860865 0.0037005058 0.0082266438 -0.0044688901 -12.498628 0 1379500 -12.498628 -12.498628 -0.0038524919 -0.0035621189 -0.0029942219 -0.0050011349 -12.498628 0 1379600 -12.498628 -12.498628 0.00099480945 0.0022457482 -6.515404e-05 0.00080383418 -12.498628 0 1379700 -12.498628 -12.498628 0.00075542958 0.00062722617 0.0015025651 0.00013649744 -12.498628 0 1379800 -12.498628 -12.498628 0.0013390407 0.00028659392 0.00093494318 0.002795585 -12.498628 0 1379900 -12.498628 -12.498628 0.00066783546 -0.00057110999 0.00079123164 0.0017833847 -12.498628 0 1379966 -12.498628 -12.498628 -0.00023005672 -0.00038512716 -0.0002442274 -6.0815598e-05 -12.498628 0 Loop time of 1.68011 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4983861498 -12.4986277313 -12.4986277313 Force two-norm initial, final = 0.0684798 1.55654e-06 Force max component initial, final = 0.0656229 1.26175e-06 Final line search alpha, max atom move = 1 1.26175e-06 Iterations, force evaluations = 809 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5853 | 1.5853 | 1.5853 | 0.0 | 94.36 Neigh | 0.0081999 | 0.0081999 | 0.0081999 | 0.0 | 0.49 Comm | 0.020476 | 0.020476 | 0.020476 | 0.0 | 1.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.05 Other | | 0.06514 | | | 3.88 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1379966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379966 -12.492117 -12.492117 9.8567536 -3.4319831 3.8753222 29.126922 -12.492117 0 1380000 -12.492568 -12.492568 -0.025580761 0.11179136 0.1406167 -0.32915034 -12.492568 0 1380100 -12.492602 -12.492602 -0.041042552 0.080746514 -0.094783907 -0.10909026 -12.492602 0 1380200 -12.492603 -12.492603 -0.19876901 -0.23875211 -0.078735831 -0.2788191 -12.492603 0 1380300 -12.492603 -12.492603 -0.012282971 -0.0254291 0.0059759553 -0.017395768 -12.492603 0 1380400 -12.492603 -12.492603 -0.012311755 -0.0062740638 -0.0029737429 -0.027687459 -12.492603 0 1380500 -12.492603 -12.492603 0.014895998 0.015090297 0.013887079 0.015710618 -12.492603 0 1380600 -12.492603 -12.492603 -0.0029379416 -0.0039578162 -0.0049078706 5.1861873e-05 -12.492603 0 1380700 -12.492603 -12.492603 -0.00095790378 -0.00096998431 -0.0012664718 -0.00063725525 -12.492603 0 1380800 -12.492603 -12.492603 1.8337769e-05 5.8432802e-05 3.8003921e-05 -4.1423416e-05 -12.492603 0 1380900 -12.492603 -12.492603 -7.0131505e-06 -1.8384751e-05 -1.140021e-05 8.7455094e-06 -12.492603 0 1381000 -12.492603 -12.492603 -1.4589599e-07 7.7401852e-08 3.3872645e-07 -8.5381626e-07 -12.492603 0 1381100 -12.492603 -12.492603 4.1593884e-08 2.8016238e-08 1.6431798e-08 8.0333617e-08 -12.492603 0 1381125 -12.492603 -12.492603 7.5070367e-08 5.1213826e-08 8.5638499e-08 8.8358776e-08 -12.492603 0 Loop time of 2.73392 on 1 procs for 1159 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 = -12.4921167246 -12.4926034543 -12.4926034543 Force two-norm initial, final = 0.0988918 4.37931e-10 Force max component initial, final = 0.0954124 2.89421e-10 Final line search alpha, max atom move = 1 2.89421e-10 Iterations, force evaluations = 1159 2315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5912 | 2.5912 | 2.5912 | 0.0 | 94.78 Neigh | 0.0090523 | 0.0090523 | 0.0090523 | 0.0 | 0.33 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 1.04 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.04 Other | | 0.1038 | | | 3.80 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 21 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 : 1381125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381125 -12.485272 -12.485272 11.542025 -2.8413172 4.0603414 33.407052 -12.485272 0 1381200 -12.485886 -12.485886 -1.115738 -0.30832465 -2.6927889 -0.34610035 -12.485886 0 1381300 -12.485891 -12.485891 -0.082192613 -0.020675735 0.023349308 -0.24925141 -12.485891 0 1381400 -12.485892 -12.485892 -0.077098877 -0.25697058 0.011424414 0.014249537 -12.485892 0 1381500 -12.485892 -12.485892 -0.0034015555 -0.00043292071 -0.0052374621 -0.0045342838 -12.485892 0 1381600 -12.485892 -12.485892 -0.0021802523 -0.0044636889 -0.0013098999 -0.00076716811 -12.485892 0 1381700 -12.485892 -12.485892 -0.0049536806 0.0074839532 -0.020963647 -0.0013813485 -12.485892 0 1381800 -12.485892 -12.485892 -0.00069191865 -0.0011467497 -0.00083606863 -9.2937592e-05 -12.485892 0 1381900 -12.485892 -12.485892 -0.0046777374 -0.0019633173 -0.0073822918 -0.0046876032 -12.485892 0 1382000 -12.485892 -12.485892 -0.00056969441 -0.0012303841 -0.002413243 0.0019345438 -12.485892 0 1382100 -12.485892 -12.485892 0.00089875587 0.00075289277 0.0010578903 0.00088548449 -12.485892 0 1382200 -12.485892 -12.485892 -9.9007074e-06 -1.0009191e-05 -8.8930054e-06 -1.0799926e-05 -12.485892 0 1382222 -12.485892 -12.485892 -2.0495738e-07 1.0955515e-06 -1.4157074e-06 -2.9471626e-07 -12.485892 0 Loop time of 2.58756 on 1 procs for 1097 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4852720511 -12.4858917968 -12.4858917968 Force two-norm initial, final = 0.112907 1.13944e-08 Force max component initial, final = 0.10947 4.64058e-09 Final line search alpha, max atom move = 0.5 2.32029e-09 Iterations, force evaluations = 1097 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4404 | 2.4404 | 2.4404 | 0.0 | 94.31 Neigh | 0.012628 | 0.012628 | 0.012628 | 0.0 | 0.49 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 1.09 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.04 Other | | 0.105 | | | 4.06 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1382222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382222 -12.490138 -12.490138 -6.6186226 -1.372895 0.76954611 -19.252519 -12.490138 0 1382300 -12.490379 -12.490379 -0.020491503 0.039041842 -0.09414333 -0.0063730225 -12.490379 0 1382400 -12.49038 -12.49038 0.013615474 0.022983284 0.00038176165 0.017481378 -12.49038 0 1382500 -12.490381 -12.490381 -0.00068164825 -0.0006048268 0.00083452814 -0.0022746461 -12.490381 0 1382600 -12.490381 -12.490381 0.00025055995 -0.00099543695 -0.0021257267 0.0038728436 -12.490381 0 1382700 -12.490381 -12.490381 1.4640997e-05 0.00016122248 5.6947566e-05 -0.00017424705 -12.490381 0 1382707 -12.490381 -12.490381 -9.9682332e-06 6.609629e-06 -1.7251844e-05 -1.9262485e-05 -12.490381 0 Loop time of 1.06156 on 1 procs for 485 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 = -12.4901383147 -12.4903805095 -12.4903805095 Force two-norm initial, final = 0.0645898 1.24474e-07 Force max component initial, final = 0.0631127 6.31474e-08 Final line search alpha, max atom move = 1 6.31474e-08 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97779 | 0.97779 | 0.97779 | 0.0 | 92.11 Neigh | 0.032991 | 0.032991 | 0.032991 | 0.0 | 3.11 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 1.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.05 Other | | 0.03789 | | | 3.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1382707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382707 -12.483414 -12.483414 10.70611 -4.2268115 4.5453571 31.799784 -12.483414 0 1382800 -12.483971 -12.483971 -0.48741025 -1.0786107 -0.51918292 0.13556291 -12.483971 0 1382900 -12.483973 -12.483973 0.045655007 0.13664119 -0.076924195 0.07724803 -12.483973 0 1383000 -12.483973 -12.483973 -0.012162649 0.084703089 0.10635081 -0.22754185 -12.483973 0 1383100 -12.483974 -12.483974 -0.0014854834 -0.0037727206 -0.010200746 0.0095170162 -12.483974 0 1383200 -12.483974 -12.483974 -0.0022740372 -0.00094582642 -0.00237708 -0.0034992053 -12.483974 0 1383300 -12.483974 -12.483974 8.3562378e-05 0.00024415011 0.00031023461 -0.00030369759 -12.483974 0 1383400 -12.483974 -12.483974 2.1631877e-05 1.531236e-05 2.6956455e-05 2.2626816e-05 -12.483974 0 1383411 -12.483974 -12.483974 -1.6424125e-06 -2.2899234e-05 1.0150599e-05 7.8213983e-06 -12.483974 0 Loop time of 2.50397 on 1 procs for 704 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 = -12.483413742 -12.4839742182 -12.4839742182 Force two-norm initial, final = 0.108281 8.86326e-08 Force max component initial, final = 0.104217 7.50849e-08 Final line search alpha, max atom move = 1 7.50849e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3629 | 2.3629 | 2.3629 | 0.0 | 94.37 Neigh | 0.011141 | 0.011141 | 0.011141 | 0.0 | 0.44 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 0.71 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Other | | 0.1113 | | | 4.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1383411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383411 -12.477486 -12.477486 10.063982 -3.8845141 4.0450662 30.031394 -12.477486 0 1383500 -12.477977 -12.477977 0.084621877 0.11548245 0.17449707 -0.036113887 -12.477977 0 1383600 -12.47798 -12.47798 -0.13657303 -0.16740357 -0.067109945 -0.17520557 -12.47798 0 1383700 -12.47798 -12.47798 0.10436948 -0.034397696 0.22076652 0.12673961 -12.47798 0 1383800 -12.477981 -12.477981 -0.085919427 -0.02839629 -0.30785974 0.078497748 -12.477981 0 1383900 -12.477981 -12.477981 0.0012355051 0.0012390118 0.0087968499 -0.0063293463 -12.477981 0 1384000 -12.477981 -12.477981 -2.0596808e-05 -0.00041294254 0.00013552598 0.00021562613 -12.477981 0 1384100 -12.477981 -12.477981 -1.9447096e-05 -1.661446e-05 8.1654693e-06 -4.9892297e-05 -12.477981 0 1384124 -12.477981 -12.477981 -1.0545403e-05 2.5459219e-05 -0.00013957454 8.2479115e-05 -12.477981 0 Loop time of 1.57107 on 1 procs for 713 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 = -12.4774859468 -12.4779807299 -12.4779807299 Force two-norm initial, final = 0.102101 5.40409e-07 Force max component initial, final = 0.0984587 4.5774e-07 Final line search alpha, max atom move = 1 4.5774e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 94.04 Neigh | 0.010446 | 0.010446 | 0.010446 | 0.0 | 0.66 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 1.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.04 Other | | 0.06544 | | | 4.17 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1384124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384124 -12.472365 -12.472365 8.4633009 -4.0138476 3.1251098 26.278641 -12.472365 0 1384200 -12.472729 -12.472729 0.57678585 0.15132115 0.94623225 0.63280414 -12.472729 0 1384300 -12.472744 -12.472744 0.0010488414 -0.34465457 0.80701027 -0.45920917 -12.472744 0 1384400 -12.472745 -12.472745 0.047210546 0.035356065 0.027020747 0.079254825 -12.472745 0 1384500 -12.472745 -12.472745 0.013856595 0.0090050688 0.022172153 0.010392564 -12.472745 0 1384600 -12.472745 -12.472745 0.006795322 0.0021963048 0.015908541 0.00228112 -12.472745 0 1384700 -12.472745 -12.472745 -0.0045771242 -0.00093790456 -0.00083457205 -0.011958896 -12.472745 0 1384800 -12.472745 -12.472745 0.0003785956 -0.00012701076 0.00033794439 0.00092485318 -12.472745 0 1384857 -12.472745 -12.472745 4.4295669e-06 -7.4763861e-06 -5.2240418e-06 2.5989128e-05 -12.472745 0 Loop time of 1.4695 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4723649005 -12.472744745 -12.472744745 Force two-norm initial, final = 0.0894472 1.58747e-07 Force max component initial, final = 0.0861865 8.52359e-08 Final line search alpha, max atom move = 0.5 4.2618e-08 Iterations, force evaluations = 733 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 94.33 Neigh | 0.0088882 | 0.0088882 | 0.0088882 | 0.0 | 0.60 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 1.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.05 Other | | 0.05596 | | | 3.81 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1384857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384857 -12.468215 -12.468215 7.2046595 -2.8248758 2.6636703 21.775184 -12.468215 0 1384900 -12.468462 -12.468462 -0.26518942 -0.50651168 -0.30755257 0.018495982 -12.468462 0 1385000 -12.468476 -12.468476 0.0077255401 0.010361389 0.012071969 0.00074326231 -12.468476 0 1385100 -12.468476 -12.468476 0.00016319419 -0.00031889008 0.00012231122 0.00068616141 -12.468476 0 1385200 -12.468476 -12.468476 -2.6391624e-05 -1.6553263e-05 -8.857161e-05 2.5950001e-05 -12.468476 0 1385212 -12.468476 -12.468476 -1.1340875e-08 -2.299277e-07 3.7104392e-08 1.5880069e-07 -12.468476 0 Loop time of 0.674986 on 1 procs for 355 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 = -12.4682145409 -12.4684756477 -12.4684756477 Force two-norm initial, final = 0.0739213 3.88479e-08 Force max component initial, final = 0.0714407 8.07249e-09 Final line search alpha, max atom move = 0.5 4.03625e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63298 | 0.63298 | 0.63298 | 0.0 | 93.78 Neigh | 0.0074525 | 0.0074525 | 0.0074525 | 0.0 | 1.10 Comm | 0.0085204 | 0.0085204 | 0.0085204 | 0.0 | 1.26 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.02563 | | | 3.80 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385212 -12.46506 -12.46506 6.1752568 -1.5999856 2.4627166 17.663039 -12.46506 0 1385300 -12.465224 -12.465224 0.049979937 -0.20090276 0.21807059 0.13277198 -12.465224 0 1385400 -12.465225 -12.465225 -0.0087821017 -0.0015397667 -0.01937279 -0.0054337483 -12.465225 0 1385500 -12.465225 -12.465225 0.0048302966 0.010806258 0.013292176 -0.0096075448 -12.465225 0 1385600 -12.465225 -12.465225 -0.00083368751 0.0019224865 0.0009463512 -0.0053699002 -12.465225 0 1385700 -12.465225 -12.465225 -0.0052733103 -0.00082276487 -0.003592521 -0.011404645 -12.465225 0 1385800 -12.465225 -12.465225 -0.0022378779 -0.0015797157 -0.0022131709 -0.0029207471 -12.465225 0 1385900 -12.465225 -12.465225 -6.697157e-05 -8.8808265e-05 -0.0001071298 -4.9766408e-06 -12.465225 0 1385980 -12.465225 -12.465225 3.7662521e-05 0.00011051306 -0.00010371062 0.00010618512 -12.465225 0 Loop time of 2.19191 on 1 procs for 768 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4650596887 -12.465224635 -12.465224635 Force two-norm initial, final = 0.0597616 6.3335e-07 Force max component initial, final = 0.0579655 3.62771e-07 Final line search alpha, max atom move = 1 3.62771e-07 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0734 | 2.0734 | 2.0734 | 0.0 | 94.60 Neigh | 0.0079882 | 0.0079882 | 0.0079882 | 0.0 | 0.36 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.85 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.04 Other | | 0.09099 | | | 4.15 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1385980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385980 -12.4629 -12.4629 3.7623007 -1.8949989 1.7415767 11.440324 -12.4629 0 1386000 -12.462963 -12.462963 -0.39760807 -0.88673876 -1.3006212 0.99453575 -12.462963 0 1386100 -12.462975 -12.462975 0.0013195575 -0.012920381 -0.036344128 0.053223181 -12.462975 0 1386200 -12.462975 -12.462975 -0.040380359 -0.077233908 0.05897054 -0.10287771 -12.462975 0 1386300 -12.462975 -12.462975 0.016153098 0.040502097 0.020167414 -0.012210218 -12.462975 0 1386400 -12.462976 -12.462976 -7.3040324e-05 -0.00053853405 -0.00069739045 0.0010168035 -12.462976 0 1386500 -12.462976 -12.462976 -0.00026133666 -0.00062864632 -0.00055393979 0.00039857611 -12.462976 0 1386600 -12.462976 -12.462976 -2.6479583e-05 -4.5898154e-05 -4.6645572e-05 1.3104979e-05 -12.462976 0 1386684 -12.462976 -12.462976 2.1862951e-08 5.3941888e-08 5.2342562e-08 -4.0695598e-08 -12.462976 0 Loop time of 1.66582 on 1 procs for 704 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4629001792 -12.4629755526 -12.4629755526 Force two-norm initial, final = 0.0391793 7.41339e-10 Force max component initial, final = 0.0375532 2.63748e-10 Final line search alpha, max atom move = 0.5 1.31874e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 93.41 Neigh | 0.0059597 | 0.0059597 | 0.0059597 | 0.0 | 0.36 Comm | 0.033323 | 0.033323 | 0.033323 | 0.0 | 2.00 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.04 Other | | 0.06964 | | | 4.18 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1386684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386684 -12.461751 -12.461751 1.3472455 -1.2806593 0.1302705 5.1921253 -12.461751 0 1386700 -12.461767 -12.461767 0.041852814 0.1091684 -0.058959932 0.075349972 -12.461767 0 1386800 -12.461769 -12.461769 -0.0010006601 -0.010527337 -0.0040514973 0.011576854 -12.461769 0 1386900 -12.461769 -12.461769 0.0065143892 0.0093435765 0.013458309 -0.0032587175 -12.461769 0 1387000 -12.461769 -12.461769 -0.011888541 -0.0081788115 -0.021920584 -0.0055662276 -12.461769 0 1387100 -12.461769 -12.461769 6.3350751e-05 0.00010317684 0.00019206767 -0.00010519226 -12.461769 0 1387150 -12.461769 -12.461769 -1.9633691e-05 -9.1358845e-06 3.3275763e-05 -8.3040951e-05 -12.461769 0 Loop time of 1.07047 on 1 procs for 466 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4617506624 -12.4617692332 -12.4617692332 Force two-norm initial, final = 0.0179667 6.48004e-07 Force max component initial, final = 0.0170463 2.72629e-07 Final line search alpha, max atom move = 0.5 1.36314e-07 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 95.02 Neigh | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.18 Comm | 0.011791 | 0.011791 | 0.011791 | 0.0 | 1.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.04 Other | | 0.03907 | | | 3.65 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1387150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387150 -12.461548 -12.461548 0.36721269 -0.11994673 0.11101678 1.110568 -12.461548 0 1387200 -12.461548 -12.461548 0.017425951 0.01464179 0.021193433 0.016442632 -12.461548 0 1387300 -12.461548 -12.461548 0.0026273999 0.0026907585 0.0018623504 0.0033290908 -12.461548 0 1387400 -12.461548 -12.461548 0.00083037843 -0.0028174676 0.0044033441 0.00090525876 -12.461548 0 1387500 -12.461548 -12.461548 -0.00025928559 -0.00040512091 -0.00010869223 -0.00026404364 -12.461548 0 1387600 -12.461548 -12.461548 4.9951518e-05 0.00012220746 0.00015977227 -0.00013212517 -12.461548 0 1387700 -12.461548 -12.461548 3.5660076e-08 7.0201879e-08 1.1344974e-08 2.5433374e-08 -12.461548 0 1387742 -12.461548 -12.461548 1.2197025e-09 4.460131e-09 9.3344005e-10 -1.7344635e-09 -12.461548 0 Loop time of 1.17014 on 1 procs for 592 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 = -12.4615476623 -12.4615483906 -12.4615483906 Force two-norm initial, final = 0.00375393 1.61235e-11 Force max component initial, final = 0.00364633 1.46442e-11 Final line search alpha, max atom move = 1 1.46442e-11 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 1.17 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.04466 | | | 3.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1387742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387742 -12.462302 -12.462302 -1.2535706 0.5364313 -0.44654912 -3.8505939 -12.462302 0 1387800 -12.46231 -12.46231 -0.072904115 -0.027818211 -0.092603788 -0.098290345 -12.46231 0 1387900 -12.462311 -12.462311 0.016898894 0.045076754 -0.045019028 0.050638955 -12.462311 0 1388000 -12.462311 -12.462311 0.01849793 0.018321963 0.07068788 -0.033516054 -12.462311 0 1388100 -12.462311 -12.462311 0.0017329622 -0.001026856 0.001292289 0.0049334536 -12.462311 0 1388200 -12.462311 -12.462311 -5.809097e-05 5.8437751e-06 -8.1170929e-05 -9.8945756e-05 -12.462311 0 1388300 -12.462311 -12.462311 -4.6058656e-06 -5.2846932e-06 -1.2841406e-05 4.3085026e-06 -12.462311 0 1388400 -12.462311 -12.462311 6.4646465e-08 -2.476837e-07 1.2165499e-07 3.199681e-07 -12.462311 0 1388462 -12.462311 -12.462311 2.0433352e-09 2.4887063e-09 3.3505205e-09 2.9077886e-10 -12.462311 0 Loop time of 1.54165 on 1 procs for 720 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4623019019 -12.4623107217 -12.4623107217 Force two-norm initial, final = 0.0130802 3.56826e-11 Force max component initial, final = 0.0126429 1.10004e-11 Final line search alpha, max atom move = 0.5 5.50021e-12 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 95.11 Neigh | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 1.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.05656 | | | 3.67 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1388462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388462 -12.464013 -12.464013 -2.8273708 1.1642182 -0.99167093 -8.6546596 -12.464013 0 1388500 -12.464056 -12.464056 -0.28389175 0.48716782 -1.0855986 -0.25324447 -12.464056 0 1388600 -12.464058 -12.464058 -0.012024066 -0.032764954 -0.016431449 0.013124207 -12.464058 0 1388700 -12.464058 -12.464058 -0.0035089684 -0.0091009494 0.0042667124 -0.0056926681 -12.464058 0 1388800 -12.464058 -12.464058 -9.5423731e-06 1.3597036e-05 -6.6805845e-06 -3.5543571e-05 -12.464058 0 1388822 -12.464058 -12.464058 -1.2871607e-07 1.1943226e-05 -2.8018836e-06 -9.5274907e-06 -12.464058 0 Loop time of 0.77303 on 1 procs for 360 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4640128245 -12.464058303 -12.464058303 Force two-norm initial, final = 0.029378 6.31633e-08 Force max component initial, final = 0.0284148 3.92064e-08 Final line search alpha, max atom move = 0.5 1.96032e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73189 | 0.73189 | 0.73189 | 0.0 | 94.68 Neigh | 0.0043042 | 0.0043042 | 0.0043042 | 0.0 | 0.56 Comm | 0.0087736 | 0.0087736 | 0.0087736 | 0.0 | 1.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.05 Other | | 0.02761 | | | 3.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1388822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388822 -12.466683 -12.466683 -4.3441465 1.7550433 -1.5296588 -13.257824 -12.466683 0 1388900 -12.466788 -12.466788 0.26512011 -0.93748344 0.89450569 0.83833808 -12.466788 0 1389000 -12.466792 -12.466792 -0.16348154 -0.30854813 -0.31884393 0.13694745 -12.466792 0 1389100 -12.466792 -12.466792 -0.024757552 -0.034226182 -0.10214865 0.06210218 -12.466792 0 1389200 -12.466792 -12.466792 -0.00274621 -0.010705364 0.0048113725 -0.0023446387 -12.466792 0 1389300 -12.466792 -12.466792 -0.0017896502 -0.0061639976 0.0018719337 -0.0010768868 -12.466792 0 1389400 -12.466792 -12.466792 -0.00032499441 -0.0010577137 -0.00010133877 0.00018406921 -12.466792 0 1389500 -12.466792 -12.466792 -0.0060359154 -0.010538065 -0.002515822 -0.0050538586 -12.466792 0 1389600 -12.466792 -12.466792 -0.00022229367 0.0010729951 -0.00050513606 -0.0012347401 -12.466792 0 1389700 -12.466792 -12.466792 -0.00075867054 -0.0024605179 -0.0011894505 0.0013739568 -12.466792 0 1389800 -12.466792 -12.466792 -0.0004056559 -0.00034865995 -0.00023286235 -0.00063544541 -12.466792 0 1389900 -12.466792 -12.466792 0.00045808135 1.8761811e-06 2.526199e-05 0.0013471059 -12.466792 0 1390000 -12.466792 -12.466792 0.00084180814 0.0019654534 -0.00019380227 0.00075377324 -12.466792 0 1390100 -12.466792 -12.466792 3.8160117e-05 6.7919359e-05 9.4079339e-05 -4.7518346e-05 -12.466792 0 1390134 -12.466792 -12.466792 8.710416e-05 0.0001520311 0.00018286793 -7.3586557e-05 -12.466792 0 Loop time of 2.91686 on 1 procs for 1312 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 = -12.4666831145 -12.4667920519 -12.4667920519 Force two-norm initial, final = 0.0449954 8.2225e-07 Force max component initial, final = 0.0435225 6.00214e-07 Final line search alpha, max atom move = 1 6.00214e-07 Iterations, force evaluations = 1312 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7452 | 2.7452 | 2.7452 | 0.0 | 94.11 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 0.61 Comm | 0.033169 | 0.033169 | 0.033169 | 0.0 | 1.14 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.60 Other | | 0.1029 | | | 3.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390134 -12.470305 -12.470305 -5.7804792 2.2998648 -2.062216 -17.579086 -12.470305 0 1390200 -12.470498 -12.470498 -0.02279395 0.0035939084 -0.068708066 -0.0032676928 -12.470498 0 1390300 -12.470501 -12.470501 -0.064448927 0.0080829164 -0.13895237 -0.062477324 -12.470501 0 1390400 -12.470501 -12.470501 -0.0012457009 -0.0029518764 0.0017807371 -0.0025659634 -12.470501 0 1390489 -12.470501 -12.470501 2.5401498e-07 1.0926218e-05 2.6092241e-06 -1.2773397e-05 -12.470501 0 Loop time of 0.948371 on 1 procs for 355 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4703052184 -12.4705008575 -12.4705008575 Force two-norm initial, final = 0.0596624 5.32558e-07 Force max component initial, final = 0.0576975 1.09346e-07 Final line search alpha, max atom move = 0.5 5.46728e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90389 | 0.90389 | 0.90389 | 0.0 | 95.31 Neigh | 0.0052459 | 0.0052459 | 0.0052459 | 0.0 | 0.55 Comm | 0.0095692 | 0.0095692 | 0.0095692 | 0.0 | 1.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.04 Other | | 0.02925 | | | 3.08 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 12 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 : 1390489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390489 -12.474915 -12.474915 -6.7931774 3.7317063 -3.4236101 -20.687628 -12.474915 0 1390500 -12.475152 -12.475152 3.0393522 3.8963211 5.0906193 0.13111622 -12.475152 0 1390600 -12.475194 -12.475194 0.91807051 0.68192331 0.94361636 1.1286719 -12.475194 0 1390700 -12.475201 -12.475201 0.70132394 0.44155537 0.95726335 0.70515309 -12.475201 0 1390800 -12.475204 -12.475204 0.193114 0.30433131 0.17713869 0.097872005 -12.475204 0 1390900 -12.475204 -12.475204 0.0098568101 0.0097642177 0.057567284 -0.037761072 -12.475204 0 1391000 -12.475204 -12.475204 0.0045114938 -0.0030796207 0.00558687 0.011027232 -12.475204 0 1391100 -12.475204 -12.475204 -0.0035213616 -0.0051922595 -0.0032878115 -0.0020840139 -12.475204 0 1391200 -12.475204 -12.475204 -1.6306728e-05 -4.6368916e-05 -3.6192353e-05 3.3641086e-05 -12.475204 0 1391300 -12.475204 -12.475204 1.0927774e-05 -6.5279852e-06 -4.6817963e-07 3.9779486e-05 -12.475204 0 1391321 -12.475204 -12.475204 1.7346847e-06 1.7382953e-06 1.6524475e-06 1.8133112e-06 -12.475204 0 Loop time of 1.85603 on 1 procs for 832 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 = -12.4749149236 -12.4752041049 -12.4752041049 Force two-norm initial, final = 0.0712439 1.22928e-08 Force max component initial, final = 0.0678834 5.95023e-09 Final line search alpha, max atom move = 1 5.95023e-09 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 93.67 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 1.56 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 1.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.06653 | | | 3.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391321 -12.480387 -12.480387 -8.2464184 3.1344085 -3.1754951 -24.698169 -12.480387 0 1391400 -12.480796 -12.480796 -0.73057552 -0.43447475 -0.012211429 -1.7450404 -12.480796 0 1391500 -12.4808 -12.4808 -0.27540218 -0.14040133 -0.65022115 -0.035584046 -12.4808 0 1391600 -12.480803 -12.480803 0.0104389 0.0078919079 0.014464458 0.0089603352 -12.480803 0 1391700 -12.480803 -12.480803 0.0014756383 0.0044111927 0.0078791539 -0.0078634318 -12.480803 0 1391800 -12.480803 -12.480803 -0.0012076391 -0.0011224806 -0.00087679771 -0.0016236391 -12.480803 0 1391900 -12.480803 -12.480803 6.1752486e-05 -5.3432866e-05 1.3681039e-05 0.00022500929 -12.480803 0 1392000 -12.480803 -12.480803 4.9754635e-06 6.2879452e-06 8.1467056e-06 4.917397e-07 -12.480803 0 1392004 -12.480803 -12.480803 3.3414044e-05 4.7530061e-05 4.0943907e-05 1.1768164e-05 -12.480803 0 Loop time of 1.53152 on 1 procs for 683 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 = -12.4803873779 -12.4808029539 -12.4808029539 Force two-norm initial, final = 0.0838885 2.09607e-07 Force max component initial, final = 0.0810196 1.55846e-07 Final line search alpha, max atom move = 1 1.55846e-07 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 94.25 Neigh | 0.012384 | 0.012384 | 0.012384 | 0.0 | 0.81 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 1.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.05683 | | | 3.71 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392004 -12.486557 -12.486557 -9.6976075 2.3682125 -3.6383306 -27.822704 -12.486557 0 1392100 -12.487056 -12.487056 -0.0020578462 0.011476807 0.076203437 -0.093853783 -12.487056 0 1392200 -12.487059 -12.487059 -0.038381004 -0.075673089 -0.024520064 -0.014949861 -12.487059 0 1392300 -12.487059 -12.487059 0.00048170544 0.0016871253 -0.0089206907 0.0086786817 -12.487059 0 1392400 -12.487059 -12.487059 0.00047848971 0.00096121903 -0.00014107141 0.00061532152 -12.487059 0 1392500 -12.487059 -12.487059 1.5266369e-05 2.3997464e-05 9.0508663e-06 1.2750778e-05 -12.487059 0 1392600 -12.487059 -12.487059 2.2651691e-08 3.8501782e-08 -3.0824957e-08 6.0278248e-08 -12.487059 0 1392700 -12.487059 -12.487059 8.5747857e-10 8.5067101e-10 8.6252882e-10 8.5923588e-10 -12.487059 0 1392772 -12.487059 -12.487059 4.7024413e-11 1.1719223e-12 6.3715569e-11 7.6185747e-11 -12.487059 0 Loop time of 2.73968 on 1 procs for 768 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4865571447 -12.4870594657 -12.4870594657 Force two-norm initial, final = 0.0940414 3.9542e-13 Force max component initial, final = 0.0912354 2.49835e-13 Final line search alpha, max atom move = 1 2.49835e-13 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5901 | 2.5901 | 2.5901 | 0.0 | 94.54 Neigh | 0.014218 | 0.014218 | 0.014218 | 0.0 | 0.52 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 0.74 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.03 Other | | 0.1141 | | | 4.16 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1392772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392772 -12.492961 -12.492961 -9.4822882 2.7422216 -3.9482596 -27.240827 -12.492961 0 1392800 -12.493414 -12.493414 -0.52623842 -0.35566498 -0.94036579 -0.28268449 -12.493414 0 1392900 -12.493463 -12.493463 0.15143003 0.21169181 0.62978429 -0.387186 -12.493463 0 1393000 -12.493465 -12.493465 -0.19514911 -0.47427325 0.019621342 -0.13079542 -12.493465 0 1393100 -12.493466 -12.493466 0.088517111 0.24463063 -0.15916384 0.18008455 -12.493466 0 1393200 -12.493466 -12.493466 0.0079050303 -0.0063919173 0.023232704 0.0068743042 -12.493466 0 1393300 -12.493466 -12.493466 0.0017925489 -3.7252324e-05 0.011854001 -0.0064391017 -12.493466 0 1393400 -12.493466 -12.493466 -0.00092766102 -0.00057684085 -1.806836e-05 -0.0021880738 -12.493466 0 1393478 -12.493466 -12.493466 -7.3495858e-09 1.2108217e-06 1.0960522e-06 -2.3289227e-06 -12.493466 0 Loop time of 1.77552 on 1 procs for 706 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4929610384 -12.4934660652 -12.4934660652 Force two-norm initial, final = 0.0924582 2.90475e-08 Force max component initial, final = 0.0892919 7.63428e-09 Final line search alpha, max atom move = 0.5 3.81714e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6652 | 1.6652 | 1.6652 | 0.0 | 93.79 Neigh | 0.013989 | 0.013989 | 0.013989 | 0.0 | 0.79 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 1.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.05 Other | | 0.07565 | | | 4.26 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1393478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393478 -12.498877 -12.498877 -8.2683543 3.6231416 -4.0090526 -24.419152 -12.498877 0 1393500 -12.499239 -12.499239 -0.0021345931 0.62635438 -1.2108518 0.57809362 -12.499239 0 1393600 -12.499285 -12.499285 0.12870631 -0.06691294 -0.066327744 0.51935962 -12.499285 0 1393700 -12.499286 -12.499286 0.060036187 0.097239583 -0.0067373838 0.089606361 -12.499286 0 1393800 -12.499287 -12.499287 0.077547781 0.18648632 0.029307138 0.016849882 -12.499287 0 1393900 -12.499287 -12.499287 -0.0031747792 -0.0015445912 -0.0036369553 -0.0043427913 -12.499287 0 1394000 -12.499287 -12.499287 0.0076077362 0.0059641268 0.013999144 0.0028599376 -12.499287 0 1394100 -12.499287 -12.499287 -0.00010742911 -0.00028228566 -0.00018344401 0.00014344234 -12.499287 0 1394122 -12.499287 -12.499287 4.0217397e-05 9.9916472e-05 -0.00018201848 0.0002027542 -12.499287 0 Loop time of 1.62661 on 1 procs for 644 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 = -12.4988770677 -12.4992870675 -12.4992870675 Force two-norm initial, final = 0.083573 9.53388e-07 Force max component initial, final = 0.0800125 6.64396e-07 Final line search alpha, max atom move = 1 6.64396e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 94.67 Neigh | 0.016663 | 0.016663 | 0.016663 | 0.0 | 1.02 Comm | 0.01689 | 0.01689 | 0.01689 | 0.0 | 1.04 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.05225 | | | 3.21 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1394122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394122 -12.503234 -12.503234 -5.9762523 3.4705326 -3.6884395 -17.71085 -12.503234 0 1394200 -12.503443 -12.503443 0.22537964 0.61614862 -0.15234107 0.21233136 -12.503443 0 1394300 -12.503449 -12.503449 -0.080164484 -0.065617547 -0.058755699 -0.11612021 -12.503449 0 1394400 -12.503449 -12.503449 -0.020254924 -0.021659122 -0.027493421 -0.011612229 -12.503449 0 1394500 -12.503449 -12.503449 -0.00012881653 0.00058234643 0.00048775209 -0.0014565481 -12.503449 0 1394600 -12.503449 -12.503449 -0.00025635624 0.0017658735 -0.00084572689 -0.0016892154 -12.503449 0 1394700 -12.503449 -12.503449 2.101078e-05 5.0543762e-05 6.3225621e-05 -5.0737042e-05 -12.503449 0 1394761 -12.503449 -12.503449 -1.7813944e-05 -2.5907162e-05 -6.2386076e-06 -2.1296061e-05 -12.503449 0 Loop time of 1.92101 on 1 procs for 639 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 = -12.5032335232 -12.5034488647 -12.5034488647 Force two-norm initial, final = 0.0615251 1.24889e-07 Force max component initial, final = 0.0580132 8.48291e-08 Final line search alpha, max atom move = 1 8.48291e-08 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8419 | 1.8419 | 1.8419 | 0.0 | 95.88 Neigh | 0.0084219 | 0.0084219 | 0.0084219 | 0.0 | 0.44 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 0.89 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.05282 | | | 2.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1394761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394761 -12.504943 -12.504943 -1.8278466 3.2291713 -2.2114538 -6.5012574 -12.504943 0 1394800 -12.50497 -12.50497 -0.37264649 -0.51202938 -0.14277373 -0.46313635 -12.50497 0 1394900 -12.504971 -12.504971 0.049449701 0.069518086 0.15711323 -0.078282215 -12.504971 0 1395000 -12.504972 -12.504972 -0.062910541 -0.050766807 0.0096154886 -0.1475803 -12.504972 0 1395100 -12.504972 -12.504972 0.1401014 0.2027214 0.19665324 0.020929557 -12.504972 0 1395200 -12.504972 -12.504972 0.0011515268 0.004667917 0.013971559 -0.015184896 -12.504972 0 1395300 -12.504972 -12.504972 -0.00097146956 0.0019052838 -0.00090595079 -0.0039137416 -12.504972 0 1395375 -12.504972 -12.504972 4.7533794e-05 3.5279381e-05 0.00017915686 -7.1834863e-05 -12.504972 0 Loop time of 1.69996 on 1 procs for 614 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.504942584 -12.5049722001 -12.5049722001 Force two-norm initial, final = 0.0252406 6.44573e-07 Force max component initial, final = 0.0212906 5.86712e-07 Final line search alpha, max atom move = 1 5.86712e-07 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 95.02 Neigh | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 0.12 Comm | 0.027483 | 0.027483 | 0.027483 | 0.0 | 1.62 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.03 Other | | 0.05449 | | | 3.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1395375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395375 -12.503205 -12.503205 2.7849322 1.4460526 -0.89267847 7.8014225 -12.503205 0 1395400 -12.503239 -12.503239 0.07128682 0.52934183 -0.20070172 -0.11477965 -12.503239 0 1395500 -12.503243 -12.503243 -0.0030574918 -0.0027374374 0.0041664326 -0.010601471 -12.503243 0 1395600 -12.503243 -12.503243 -0.016632311 -0.02774924 -0.016097824 -0.0060498683 -12.503243 0 1395700 -12.503243 -12.503243 0.0055219696 -0.0001441905 0.00057674055 0.016133359 -12.503243 0 1395800 -12.503243 -12.503243 -0.0034856179 -0.00069345567 -0.0033973893 -0.0063660087 -12.503243 0 1395853 -12.503243 -12.503243 0.00012900924 0.00043329921 8.2658829e-05 -0.00012893033 -12.503243 0 Loop time of 1.03888 on 1 procs for 478 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 = -12.5032048158 -12.5032434375 -12.5032434375 Force two-norm initial, final = 0.0266913 1.73691e-06 Force max component initial, final = 0.0255465 1.41902e-06 Final line search alpha, max atom move = 1 1.41902e-06 Iterations, force evaluations = 478 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98805 | 0.98805 | 0.98805 | 0.0 | 95.11 Neigh | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.36 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 1.09 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.03519 | | | 3.39 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1395853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395853 -12.498173 -12.498173 7.7405324 1.1608882 -0.27503377 22.335743 -12.498173 0 1395900 -12.498454 -12.498454 -0.29964492 -0.4073601 -0.10022413 -0.39135052 -12.498454 0 1396000 -12.498464 -12.498464 0.22435299 0.43357748 0.09096499 0.14851648 -12.498464 0 1396100 -12.498466 -12.498466 0.016311523 0.10654628 -0.13358323 0.075971523 -12.498466 0 1396200 -12.498468 -12.498468 0.15076496 -0.053242198 0.10695222 0.39858486 -12.498468 0 1396300 -12.49847 -12.49847 0.0201573 0.0049106018 -0.031635196 0.087196495 -12.49847 0 1396400 -12.49847 -12.49847 -0.025936501 -0.039536035 -0.019654607 -0.01861886 -12.49847 0 1396500 -12.49847 -12.49847 0.0011306157 0.00090590025 0.0049258853 -0.0024399383 -12.49847 0 1396600 -12.49847 -12.49847 -0.0011150493 -0.0014090896 -0.0018899971 -4.6061251e-05 -12.49847 0 1396700 -12.49847 -12.49847 6.3121217e-05 1.9573e-05 1.1640948e-05 0.0001581497 -12.49847 0 1396749 -12.49847 -12.49847 5.2209568e-06 3.7253485e-05 9.322345e-05 -0.00011481406 -12.49847 0 Loop time of 2.42178 on 1 procs for 896 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 = -12.4981726203 -12.4984703898 -12.4984703898 Force two-norm initial, final = 0.0748243 5.15344e-07 Force max component initial, final = 0.0731474 3.75982e-07 Final line search alpha, max atom move = 1 3.75982e-07 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2902 | 2.2902 | 2.2902 | 0.0 | 94.57 Neigh | 0.0097628 | 0.0097628 | 0.0097628 | 0.0 | 0.40 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 1.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.04 Other | | 0.08975 | | | 3.71 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1396749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396749 -12.491011 -12.491011 11.058155 0.61309117 -0.013475983 32.57485 -12.491011 0 1396800 -12.491609 -12.491609 -0.23968598 -0.2123167 -0.20336867 -0.30337258 -12.491609 0 1396900 -12.491631 -12.491631 -0.45856189 -0.017910717 -1.0730567 -0.28471828 -12.491631 0 1397000 -12.491635 -12.491635 -0.15424148 -0.29777223 -0.10343557 -0.061516654 -12.491635 0 1397100 -12.491635 -12.491635 0.01676194 -0.0095358087 0.038572812 0.021248818 -12.491635 0 1397200 -12.491635 -12.491635 0.0056336007 0.0052678397 0.0050580689 0.0065748934 -12.491635 0 1397300 -12.491635 -12.491635 0.0006300863 0.00059881146 -0.00030685233 0.0015982998 -12.491635 0 1397400 -12.491635 -12.491635 0.0030553108 0.0014804735 0.0032767297 0.0044087291 -12.491635 0 1397500 -12.491635 -12.491635 0.00053531932 0.0011378578 -0.00027373918 0.00074183933 -12.491635 0 1397600 -12.491635 -12.491635 1.1249133e-05 6.9987559e-06 1.8124686e-05 8.6239563e-06 -12.491635 0 1397700 -12.491635 -12.491635 2.5434914e-07 7.044817e-07 4.71333e-08 1.1432421e-08 -12.491635 0 1397754 -12.491635 -12.491635 8.2110162e-07 1.2460414e-06 6.9355806e-07 5.2370538e-07 -12.491635 0 Loop time of 2.11682 on 1 procs for 1005 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 = -12.4910108016 -12.4916350124 -12.4916350124 Force two-norm initial, final = 0.109079 5.05161e-09 Force max component initial, final = 0.106707 4.08375e-09 Final line search alpha, max atom move = 1 4.08375e-09 Iterations, force evaluations = 1005 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9815 | 1.9815 | 1.9815 | 0.0 | 93.61 Neigh | 0.034999 | 0.034999 | 0.034999 | 0.0 | 1.65 Comm | 0.024317 | 0.024317 | 0.024317 | 0.0 | 1.15 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.05 Other | | 0.07488 | | | 3.54 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1397754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397754 -12.483027 -12.483027 12.565351 -1.3014975 0.62333851 38.374213 -12.483027 0 1397800 -12.483821 -12.483821 0.53920785 -0.56141591 4.7139653 -2.5349259 -12.483821 0 1397900 -12.483861 -12.483861 0.1279881 0.15719116 0.19035772 0.036415412 -12.483861 0 1398000 -12.483862 -12.483862 -0.026376586 -0.020274339 -0.064439484 0.0055840649 -12.483862 0 1398100 -12.483862 -12.483862 -0.011333273 -0.027120082 0.014366733 -0.021246471 -12.483862 0 1398200 -12.483862 -12.483862 0.00011670296 -0.00017341778 0.0002507757 0.00027275096 -12.483862 0 1398300 -12.483862 -12.483862 1.7444456e-05 5.0830948e-05 -4.6932535e-05 4.8434956e-05 -12.483862 0 1398341 -12.483862 -12.483862 7.1658714e-05 1.3527776e-05 5.220549e-05 0.00014924287 -12.483862 0 Loop time of 2.33195 on 1 procs for 587 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 = -12.4830265741 -12.4838624167 -12.4838624167 Force two-norm initial, final = 0.128533 5.20493e-07 Force max component initial, final = 0.125754 4.89046e-07 Final line search alpha, max atom move = 1 4.89046e-07 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.149 | 2.149 | 2.149 | 0.0 | 92.16 Neigh | 0.043464 | 0.043464 | 0.043464 | 0.0 | 1.86 Comm | 0.061542 | 0.061542 | 0.061542 | 0.0 | 2.64 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.07722 | | | 3.31 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1398341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398341 -12.475192 -12.475192 13.142755 -1.2196143 0.93769102 39.710187 -12.475192 0 1398400 -12.476027 -12.476027 -0.015417042 -2.3314994 1.8523189 0.43292941 -12.476027 0 1398500 -12.476056 -12.476056 -0.47804039 -0.32658611 -0.59525501 -0.51228006 -12.476056 0 1398600 -12.476057 -12.476057 -0.071284058 -0.040479052 0.03078717 -0.20416029 -12.476057 0 1398700 -12.476058 -12.476058 -0.070504051 -0.079908093 -0.059857873 -0.071746185 -12.476058 0 1398800 -12.476058 -12.476058 -0.0057608421 -0.0082524059 -0.014146841 0.0051167202 -12.476058 0 1398900 -12.476058 -12.476058 -0.0047068958 -0.017908737 -0.029066136 0.032854186 -12.476058 0 1399000 -12.476058 -12.476058 0.00054257014 -0.00077968818 -0.00018858381 0.0025959824 -12.476058 0 1399100 -12.476058 -12.476058 -0.00071272798 0.0005973888 -0.00015691687 -0.0025786559 -12.476058 0 1399200 -12.476058 -12.476058 2.5584677e-05 -0.00033484278 4.5199321e-05 0.00036639749 -12.476058 0 1399300 -12.476058 -12.476058 1.2443466e-05 -8.6870072e-06 4.8917437e-05 -2.9000305e-06 -12.476058 0 1399305 -12.476058 -12.476058 -4.8930453e-06 -1.6576714e-05 -3.378964e-06 5.2765419e-06 -12.476058 0 Loop time of 3.25104 on 1 procs for 964 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 = -12.4751919294 -12.4760576345 -12.4760576345 Force two-norm initial, final = 0.133 5.9236e-08 Force max component initial, final = 0.130194 5.43806e-08 Final line search alpha, max atom move = 1 5.43806e-08 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0657 | 3.0657 | 3.0657 | 0.0 | 94.30 Neigh | 0.011859 | 0.011859 | 0.011859 | 0.0 | 0.36 Comm | 0.082626 | 0.082626 | 0.082626 | 0.0 | 2.54 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.03 Other | | 0.08964 | | | 2.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1399305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399305 -12.468023 -12.468023 12.331566 -2.2337029 1.4670386 37.761362 -12.468023 0 1399400 -12.468781 -12.468781 0.54141313 0.13825459 -1.3734439 2.8594287 -12.468781 0 1399500 -12.468797 -12.468797 -0.057942755 -0.34888644 0.12023185 0.054826325 -12.468797 0 1399600 -12.468799 -12.468799 0.024084063 -0.32974361 0.3451478 0.056847999 -12.468799 0 1399700 -12.468799 -12.468799 -0.00088965494 0.053204818 -0.015081746 -0.040792037 -12.468799 0 1399800 -12.468799 -12.468799 0.009820469 -0.036509442 0.035813531 0.030157318 -12.468799 0 1399900 -12.468799 -12.468799 -0.0034008154 0.0032183429 -0.0025866011 -0.010834188 -12.468799 0 1400000 -12.468799 -12.468799 0.0007614297 0.0013289384 -0.0011307043 0.002086055 -12.468799 0 1400100 -12.468799 -12.468799 -0.00049449516 8.8575491e-05 -0.0003750297 -0.0011970313 -12.468799 0 1400200 -12.468799 -12.468799 3.7159001e-08 2.6250526e-05 4.5986285e-05 -7.2125334e-05 -12.468799 0 1400300 -12.468799 -12.468799 1.3047136e-05 2.1408727e-05 2.524375e-05 -7.5110682e-06 -12.468799 0 1400354 -12.468799 -12.468799 1.4244708e-07 1.6030529e-07 2.635928e-07 3.4431571e-09 -12.468799 0 Loop time of 2.40736 on 1 procs for 1049 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 = -12.4680229358 -12.4687994051 -12.4687994051 Force two-norm initial, final = 0.126683 1.23805e-09 Force max component initial, final = 0.123865 8.64999e-10 Final line search alpha, max atom move = 1 8.64999e-10 Iterations, force evaluations = 1049 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2681 | 2.2681 | 2.2681 | 0.0 | 94.22 Neigh | 0.014088 | 0.014088 | 0.014088 | 0.0 | 0.59 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 1.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.04 Other | | 0.09726 | | | 4.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400354 -12.46175 -12.46175 10.256927 -3.3755173 0.5255716 33.620727 -12.46175 0 1400400 -12.462344 -12.462344 1.5586122 -0.86494398 0.66790939 4.8728713 -12.462344 0 1400500 -12.462376 -12.462376 0.34461516 1.1700729 0.37253498 -0.5087624 -12.462376 0 1400600 -12.46238 -12.46238 0.037921701 0.054648384 0.037019069 0.02209765 -12.46238 0 1400700 -12.46238 -12.46238 -0.037618102 -0.043325045 0.0062600831 -0.075789344 -12.46238 0 1400800 -12.46238 -12.46238 -0.00055478246 -0.0027180752 0.0071376838 -0.006083956 -12.46238 0 1400900 -12.46238 -12.46238 7.0215651e-05 0.0001881559 3.9514762e-06 1.8539574e-05 -12.46238 0 1400957 -12.46238 -12.46238 0.0001445074 0.00016887952 0.00029960303 -3.4960351e-05 -12.46238 0 Loop time of 1.37916 on 1 procs for 603 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4617495362 -12.4623799585 -12.4623799585 Force two-norm initial, final = 0.113086 1.13817e-06 Force max component initial, final = 0.110336 9.83616e-07 Final line search alpha, max atom move = 1 9.83616e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2991 | 1.2991 | 1.2991 | 0.0 | 94.19 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 0.94 Comm | 0.016161 | 0.016161 | 0.016161 | 0.0 | 1.17 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.0502 | | | 3.64 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1400957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400957 -12.456502 -12.456502 8.8902067 -2.6232279 0.49903065 28.794817 -12.456502 0 1401000 -12.456934 -12.456934 0.51233295 0.46646099 -0.17164949 1.2421873 -12.456934 0 1401100 -12.456955 -12.456955 -0.12313321 -0.10989433 -0.16441874 -0.095086578 -12.456955 0 1401200 -12.456956 -12.456956 -0.17441473 -0.12530298 -0.27766356 -0.12027765 -12.456956 0 1401300 -12.456957 -12.456957 -0.15199476 -0.17951103 -0.1216438 -0.15482945 -12.456957 0 1401400 -12.45696 -12.45696 -0.062261425 -0.095513319 -0.047190254 -0.044080701 -12.45696 0 1401500 -12.45696 -12.45696 0.0025330488 -0.0040886112 -0.00019527487 0.011883032 -12.45696 0 1401600 -12.45696 -12.45696 0.0014052177 0.0010347779 0.0043324152 -0.0011515401 -12.45696 0 1401700 -12.45696 -12.45696 -0.00061801827 0.0025475792 -0.0052003798 0.00079874582 -12.45696 0 1401800 -12.45696 -12.45696 0.0021528268 -0.0013853905 0.0026534271 0.0051904438 -12.45696 0 1401900 -12.45696 -12.45696 0.00050783885 0.00017780526 0.00079909333 0.00054661797 -12.45696 0 1401958 -12.45696 -12.45696 -0.00034828751 3.8095818e-05 -0.00064833751 -0.00043462086 -12.45696 0 Loop time of 2.35695 on 1 procs for 1001 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 = -12.4565015594 -12.4569598935 -12.4569598935 Force two-norm initial, final = 0.0967916 2.57949e-06 Force max component initial, final = 0.0945403 2.12937e-06 Final line search alpha, max atom move = 1 2.12937e-06 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2409 | 2.2409 | 2.2409 | 0.0 | 95.08 Neigh | 0.0094979 | 0.0094979 | 0.0094979 | 0.0 | 0.40 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 1.05 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.04 Other | | 0.08044 | | | 3.41 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401958 -12.452202 -12.452202 7.1488532 -2.3312962 0.2399343 23.537922 -12.452202 0 1402000 -12.452491 -12.452491 -0.067884291 -2.4009355 0.50088119 1.6964014 -12.452491 0 1402100 -12.452511 -12.452511 -0.2823807 -0.48453781 -0.47978728 0.11718299 -12.452511 0 1402200 -12.452512 -12.452512 0.056150832 0.051858007 0.025585261 0.091009228 -12.452512 0 1402300 -12.452512 -12.452512 -0.025362542 -0.069750185 -0.022292874 0.015955432 -12.452512 0 1402400 -12.452512 -12.452512 0.0074796957 0.0090748532 0.0059332618 0.007430972 -12.452512 0 1402500 -12.452512 -12.452512 -0.0036312091 -0.0083896574 -0.0044029632 0.0018989933 -12.452512 0 1402600 -12.452512 -12.452512 -0.0014015852 -0.00039921272 0.010691113 -0.014496656 -12.452512 0 1402700 -12.452512 -12.452512 0.0010968652 -0.00097991007 5.3925124e-05 0.0042165806 -12.452512 0 1402770 -12.452512 -12.452512 0.00013829714 -0.00023459751 -4.0606424e-05 0.00069009535 -12.452512 0 Loop time of 1.80695 on 1 procs for 812 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 = -12.4522022404 -12.4525116566 -12.4525116566 Force two-norm initial, final = 0.0791877 2.79508e-06 Force max component initial, final = 0.0773101 2.2666e-06 Final line search alpha, max atom move = 1 2.2666e-06 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7133 | 1.7133 | 1.7133 | 0.0 | 94.82 Neigh | 0.0084336 | 0.0084336 | 0.0084336 | 0.0 | 0.47 Comm | 0.019945 | 0.019945 | 0.019945 | 0.0 | 1.10 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.05 Other | | 0.06431 | | | 3.56 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1402770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402770 -12.448867 -12.448867 4.7156327 -2.4658775 -0.51826258 17.131038 -12.448867 0 1402800 -12.44903 -12.44903 0.67898494 0.70004808 0.36163864 0.97526808 -12.44903 0 1402900 -12.449044 -12.449044 0.010520478 0.03601767 0.059187384 -0.063643618 -12.449044 0 1403000 -12.449044 -12.449044 0.015317168 -0.0038197175 0.021963188 0.027808035 -12.449044 0 1403100 -12.449044 -12.449044 -0.0045196165 0.00097263567 -0.0072212153 -0.0073102699 -12.449044 0 1403200 -12.449044 -12.449044 0.0049480936 0.0048766458 0.0024124425 0.0075551924 -12.449044 0 1403300 -12.449044 -12.449044 0.00087367369 0.0018029995 0.00027128483 0.00054673676 -12.449044 0 1403376 -12.449044 -12.449044 1.3088352e-05 7.8273777e-06 -8.9291251e-06 4.0366804e-05 -12.449044 0 Loop time of 1.53891 on 1 procs for 606 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 = -12.4488670284 -12.4490441881 -12.4490441881 Force two-norm initial, final = 0.0580736 1.69093e-07 Force max component initial, final = 0.0562848 1.32624e-07 Final line search alpha, max atom move = 1 1.32624e-07 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 95.26 Neigh | 0.0087113 | 0.0087113 | 0.0087113 | 0.0 | 0.57 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 0.99 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.04 Other | | 0.04835 | | | 3.14 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1403376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403376 -12.446454 -12.446454 4.3749587 -1.3973754 0.64409417 13.878157 -12.446454 0 1403400 -12.446546 -12.446546 -0.4739994 0.65598766 -0.11336445 -1.9646214 -12.446546 0 1403500 -12.446559 -12.446559 0.0004474117 0.0016097996 -0.0076180918 0.0073505272 -12.446559 0 1403600 -12.446559 -12.446559 -0.014380388 -0.069776934 0.00078823228 0.025847538 -12.446559 0 1403700 -12.446559 -12.446559 -0.0084765079 -0.017695674 0.0093709544 -0.017104804 -12.446559 0 1403800 -12.446559 -12.446559 -0.0075432579 -0.0069259052 -0.0013359975 -0.014367871 -12.446559 0 1403900 -12.446559 -12.446559 0.0012781272 0.0025992486 0.0022687905 -0.0010336574 -12.446559 0 1404000 -12.446559 -12.446559 0.00024693181 -0.00022610638 0.00026562243 0.00070127938 -12.446559 0 1404082 -12.446559 -12.446559 -1.7720268e-08 -8.2269011e-07 6.7806216e-07 9.1467141e-08 -12.446559 0 Loop time of 2.32237 on 1 procs for 706 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4464536634 -12.4465593255 -12.4465593255 Force two-norm initial, final = 0.0466955 5.51038e-08 Force max component initial, final = 0.0456068 1.09127e-08 Final line search alpha, max atom move = 0.5 5.45633e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2128 | 2.2128 | 2.2128 | 0.0 | 95.28 Neigh | 0.0052221 | 0.0052221 | 0.0052221 | 0.0 | 0.22 Comm | 0.017122 | 0.017122 | 0.017122 | 0.0 | 0.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.08643 | | | 3.72 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1404082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404082 -12.444962 -12.444962 2.7186379 -0.88016596 0.38876715 8.6473126 -12.444962 0 1404100 -12.444999 -12.444999 -0.061609061 -0.023735831 -0.12391758 -0.037173775 -12.444999 0 1404200 -12.445003 -12.445003 0.071808626 0.007591022 0.13475273 0.073082128 -12.445003 0 1404300 -12.445003 -12.445003 0.0090853893 0.059363897 -0.067440281 0.035332552 -12.445003 0 1404400 -12.445004 -12.445004 -0.031542607 -0.014827656 -0.045680896 -0.034119268 -12.445004 0 1404500 -12.445004 -12.445004 0.001054167 0.00075051065 0.00072482027 0.00168717 -12.445004 0 1404600 -12.445004 -12.445004 -0.00049700197 -0.00049765156 -0.00052245061 -0.00047090374 -12.445004 0 1404700 -12.445004 -12.445004 4.1106283e-05 0.00011127646 0.00011648825 -0.00010444587 -12.445004 0 1404786 -12.445004 -12.445004 -6.019036e-08 -2.7726397e-07 -1.9277038e-07 2.8946327e-07 -12.445004 0 Loop time of 2.53864 on 1 procs for 704 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4449618317 -12.4450035106 -12.4450035106 Force two-norm initial, final = 0.0290978 4.77456e-09 Force max component initial, final = 0.0284224 1.05195e-09 Final line search alpha, max atom move = 0.5 5.25977e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3995 | 2.3995 | 2.3995 | 0.0 | 94.52 Neigh | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.09 Comm | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.69 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.03 Other | | 0.1186 | | | 4.67 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1404786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404786 -12.444352 -12.444352 1.117543 -0.34838153 0.14315172 3.5578588 -12.444352 0 1404800 -12.444358 -12.444358 -0.45736759 -0.24973182 -0.65365149 -0.46871945 -12.444358 0 1404900 -12.444359 -12.444359 -0.18484525 -0.29854622 -0.14036985 -0.11561969 -12.444359 0 1405000 -12.444359 -12.444359 -0.002399468 -0.0059159816 -0.0042685116 0.0029860891 -12.444359 0 1405100 -12.444359 -12.444359 0.0015841481 -0.010315483 0.0052702058 0.0097977213 -12.444359 0 1405200 -12.444359 -12.444359 -0.0014742657 -0.00096063044 -0.0020620582 -0.0014001084 -12.444359 0 1405300 -12.444359 -12.444359 -5.4872065e-05 -0.00027069677 0.0005275213 -0.00042144073 -12.444359 0 1405390 -12.444359 -12.444359 -0.00013945276 -0.0005094547 9.8181187e-05 -7.084778e-06 -12.444359 0 Loop time of 1.38145 on 1 procs for 604 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 = -12.4443515864 -12.4443587718 -12.4443587718 Force two-norm initial, final = 0.011966 1.73293e-06 Force max component initial, final = 0.0116955 1.67479e-06 Final line search alpha, max atom move = 1 1.67479e-06 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3165 | 1.3165 | 1.3165 | 0.0 | 95.30 Neigh | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.15 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 1.06 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.04 Other | | 0.04762 | | | 3.45 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1405390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405390 -12.444616 -12.444616 -0.43573796 0.17721331 -0.093776026 -1.3906512 -12.444616 0 1405400 -12.444617 -12.444617 0.096878368 -0.59732466 0.21573896 0.6722208 -12.444617 0 1405500 -12.444617 -12.444617 0.007787648 0.009059617 0.010408218 0.0038951094 -12.444617 0 1405600 -12.444617 -12.444617 -0.0016135329 -0.001639405 -0.0011498173 -0.0020513764 -12.444617 0 1405700 -12.444617 -12.444617 8.5357146e-06 1.4067138e-05 -2.6760996e-06 1.4216106e-05 -12.444617 0 1405800 -12.444617 -12.444617 -4.1231906e-07 -1.3812244e-06 -1.1633534e-06 1.3076207e-06 -12.444617 0 1405870 -12.444617 -12.444617 7.8106403e-07 1.0656551e-06 9.675701e-07 3.0996691e-07 -12.444617 0 Loop time of 1.15674 on 1 procs for 480 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 = -12.4446157929 -12.444616901 -12.444616901 Force two-norm initial, final = 0.00469743 4.94108e-09 Force max component initial, final = 0.00457164 3.50317e-09 Final line search alpha, max atom move = 1 3.50317e-09 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011535 | 0.011535 | 0.011535 | 0.0 | 1.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.03858 | | | 3.34 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1405870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405870 -12.445758 -12.445758 -1.9503354 0.6810493 -0.32412615 -6.2079294 -12.445758 0 1405900 -12.445778 -12.445778 -0.18436175 0.21060265 -0.02811792 -0.73556997 -12.445778 0 1406000 -12.44578 -12.44578 0.078664811 0.12509985 0.3158095 -0.20491492 -12.44578 0 1406100 -12.445781 -12.445781 0.10139064 0.16351429 0.1049106 0.035747025 -12.445781 0 1406200 -12.445781 -12.445781 0.038276885 0.013496569 0.031067859 0.070266226 -12.445781 0 1406300 -12.445781 -12.445781 -0.00038740853 0.0028468065 -0.0019499391 -0.002059093 -12.445781 0 1406400 -12.445781 -12.445781 0.0026986193 0.0045294958 -4.1152011e-05 0.0036075141 -12.445781 0 1406446 -12.445781 -12.445781 -0.00022293551 -0.00051844301 -0.00021003154 5.966802e-05 -12.445781 0 Loop time of 1.16488 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4457583197 -12.445780925 -12.445780925 Force two-norm initial, final = 0.0209124 2.04633e-06 Force max component initial, final = 0.0204076 1.70413e-06 Final line search alpha, max atom move = 1 1.70413e-06 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 94.55 Neigh | 0.0034449 | 0.0034449 | 0.0034449 | 0.0 | 0.30 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 1.21 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.04529 | | | 3.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1406446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406446 -12.447793 -12.447793 -3.4353167 1.1451118 -0.54935102 -10.901711 -12.447793 0 1406500 -12.447858 -12.447858 -0.0086312274 0.65813647 -0.28911559 -0.39491456 -12.447858 0 1406600 -12.447863 -12.447863 0.026811155 0.060080033 0.48955843 -0.469205 -12.447863 0 1406700 -12.447864 -12.447864 -0.043683114 0.14645193 -0.1062079 -0.17129337 -12.447864 0 1406800 -12.447865 -12.447865 0.0036025968 0.0023085744 0.0043319799 0.0041672361 -12.447865 0 1406900 -12.447865 -12.447865 0.021871442 0.017955843 0.040313309 0.0073451746 -12.447865 0 1407000 -12.447865 -12.447865 -0.00077896208 -0.0058767136 -0.0076982464 0.011238074 -12.447865 0 1407100 -12.447865 -12.447865 -0.01539069 0.0037913887 -0.019398145 -0.030565313 -12.447865 0 1407200 -12.447865 -12.447865 -0.0042041257 -0.0012313307 -0.0030214829 -0.0083595637 -12.447865 0 1407300 -12.447865 -12.447865 8.5787311e-06 6.6370448e-06 -5.1362468e-07 1.9612773e-05 -12.447865 0 1407400 -12.447865 -12.447865 -1.2440661e-07 5.1745459e-07 -2.3982337e-07 -6.5085106e-07 -12.447865 0 1407500 -12.447865 -12.447865 4.8462798e-10 -1.3322901e-09 -1.1319159e-09 3.9180899e-09 -12.447865 0 1407554 -12.447865 -12.447865 1.109385e-09 -8.5663314e-10 1.3212022e-10 4.052668e-09 -12.447865 0 Loop time of 2.40554 on 1 procs for 1108 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 = -12.4477933772 -12.4478645328 -12.4478645328 Force two-norm initial, final = 0.0367035 1.39353e-11 Force max component initial, final = 0.0358345 1.33213e-11 Final line search alpha, max atom move = 1 1.33213e-11 Iterations, force evaluations = 1108 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2828 | 2.2828 | 2.2828 | 0.0 | 94.90 Neigh | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 0.13 Comm | 0.02861 | 0.02861 | 0.02861 | 0.0 | 1.19 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.05 Other | | 0.08959 | | | 3.72 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1407554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407554 -12.450743 -12.450743 -4.8940931 1.5548833 -0.76926582 -15.467897 -12.450743 0 1407600 -12.45088 -12.45088 -0.31796633 0.094548308 -0.09189327 -0.95655404 -12.45088 0 1407700 -12.450888 -12.450888 -0.071101985 0.038430527 0.30186794 -0.55360442 -12.450888 0 1407800 -12.450889 -12.450889 0.042601415 0.059136516 0.1268132 -0.058145477 -12.450889 0 1407900 -12.450889 -12.450889 0.12111131 0.088318172 0.16081594 0.11419981 -12.450889 0 1408000 -12.450889 -12.450889 0.01385586 0.02149858 0.0083415507 0.01172745 -12.450889 0 1408100 -12.450889 -12.450889 -9.8314809e-05 -0.00010521634 9.8735667e-05 -0.00028846376 -12.450889 0 1408200 -12.450889 -12.450889 2.0995769e-05 1.8735202e-05 0.00017673785 -0.00013248574 -12.450889 0 1408260 -12.450889 -12.450889 -2.671442e-08 -5.5387055e-08 -1.269241e-08 -1.2063794e-08 -12.450889 0 Loop time of 1.71277 on 1 procs for 706 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.450743038 -12.4508892271 -12.4508892271 Force two-norm initial, final = 0.0520513 1.37884e-08 Force max component initial, final = 0.0508357 3.48571e-09 Final line search alpha, max atom move = 0.5 1.74285e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 91.89 Neigh | 0.0054989 | 0.0054989 | 0.0054989 | 0.0 | 0.32 Comm | 0.040765 | 0.040765 | 0.040765 | 0.0 | 2.38 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.09187 | | | 5.36 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1408260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408260 -12.454637 -12.454637 -5.6488208 2.7432281 -0.81974704 -18.869943 -12.454637 0 1408300 -12.454865 -12.454865 0.2192959 -0.6195795 1.5469518 -0.26948459 -12.454865 0 1408400 -12.454877 -12.454877 0.071730806 0.13759846 -0.12817941 0.20577337 -12.454877 0 1408500 -12.454878 -12.454878 0.0052246193 0.025978086 -0.027156473 0.016852245 -12.454878 0 1408600 -12.454878 -12.454878 0.0026356831 -0.027034679 0.070088687 -0.035146959 -12.454878 0 1408700 -12.454878 -12.454878 -0.0028285521 -0.0059854587 -9.3956082e-05 -0.0024062415 -12.454878 0 1408800 -12.454878 -12.454878 -0.0032561063 -0.0030281301 -0.003122928 -0.0036172609 -12.454878 0 1408900 -12.454878 -12.454878 -0.00056313357 -3.2390666e-05 0.0032303462 -0.0048873562 -12.454878 0 1409000 -12.454878 -12.454878 -1.0764234e-05 -0.00017019629 -6.0316384e-05 0.00019821998 -12.454878 0 1409089 -12.454878 -12.454878 9.7652927e-08 8.8029644e-07 1.3802319e-06 -1.9675695e-06 -12.454878 0 Loop time of 2.31882 on 1 procs for 829 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4546369323 -12.4548780582 -12.4548780582 Force two-norm initial, final = 0.0639007 1.05205e-08 Force max component initial, final = 0.0620025 6.46504e-09 Final line search alpha, max atom move = 1 6.46504e-09 Iterations, force evaluations = 829 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2067 | 2.2067 | 2.2067 | 0.0 | 95.16 Neigh | 0.0061865 | 0.0061865 | 0.0061865 | 0.0 | 0.27 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.89 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.04 Other | | 0.08435 | | | 3.64 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1409089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409089 -12.459528 -12.459528 -7.0566844 2.9677223 -1.0286674 -23.109108 -12.459528 0 1409100 -12.459815 -12.459815 -1.3600322 -2.4896382 -1.6846971 0.094238736 -12.459815 0 1409200 -12.459881 -12.459881 -0.097136598 -0.097586091 -0.10110759 -0.092716112 -12.459881 0 1409300 -12.459882 -12.459882 0.085542564 0.10637067 0.076661986 0.073595033 -12.459882 0 1409400 -12.459882 -12.459882 0.017349156 0.041794818 0.00017108391 0.010081565 -12.459882 0 1409500 -12.459882 -12.459882 0.002714221 0.0019135821 0.0022922093 0.0039368715 -12.459882 0 1409600 -12.459882 -12.459882 0.00014138182 0.00070213794 0.00025132276 -0.00052931523 -12.459882 0 1409684 -12.459882 -12.459882 -1.1225577e-07 -4.49793e-06 -2.3568137e-05 2.7729299e-05 -12.459882 0 Loop time of 1.30285 on 1 procs for 595 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 = -12.4595276665 -12.4598819162 -12.4598819162 Force two-norm initial, final = 0.0780619 1.28745e-07 Force max component initial, final = 0.0759093 9.10877e-08 Final line search alpha, max atom move = 1 9.10877e-08 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 94.42 Neigh | 0.0088372 | 0.0088372 | 0.0088372 | 0.0 | 0.68 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 1.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Other | | 0.04796 | | | 3.68 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1409684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409684 -12.465348 -12.465348 -8.6637052 2.8332482 -1.1264454 -27.697918 -12.465348 0 1409700 -12.465774 -12.465774 -0.91325135 -0.55735476 -1.6649888 -0.51741055 -12.465774 0 1409800 -12.465848 -12.465848 0.078076763 0.10573331 0.094648301 0.033848675 -12.465848 0 1409900 -12.465849 -12.465849 -0.094891385 -0.093739304 -0.12089574 -0.070039109 -12.465849 0 1410000 -12.465849 -12.465849 0.010141091 0.0079708843 0.028408486 -0.0059560973 -12.465849 0 1410100 -12.465849 -12.465849 0.0017676856 0.002605479 0.0027558217 -5.8244061e-05 -12.465849 0 1410200 -12.465849 -12.465849 -0.00050023619 -0.00070416328 -0.00046154697 -0.00033499832 -12.465849 0 1410208 -12.465849 -12.465849 -2.5710907e-05 -5.1094502e-05 -0.0001496924 0.00012365418 -12.465849 0 Loop time of 1.38441 on 1 procs for 524 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 = -12.4653481725 -12.4658491956 -12.4658491956 Force two-norm initial, final = 0.0931749 6.76503e-07 Force max component initial, final = 0.0909526 4.91376e-07 Final line search alpha, max atom move = 1 4.91376e-07 Iterations, force evaluations = 524 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 91.53 Neigh | 0.02925 | 0.02925 | 0.02925 | 0.0 | 2.11 Comm | 0.033817 | 0.033817 | 0.033817 | 0.0 | 2.44 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.04 Other | | 0.0536 | | | 3.87 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1410208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410208 -12.472088 -12.472088 -10.803167 1.0800499 -1.529358 -31.960193 -12.472088 0 1410300 -12.472744 -12.472744 -0.19408448 -0.018987775 0.2791061 -0.84237177 -12.472744 0 1410400 -12.47275 -12.47275 -0.0057619065 0.022331452 -0.0095279062 -0.030089265 -12.47275 0 1410500 -12.47275 -12.47275 -0.010588503 -0.010148656 -0.0058053188 -0.015811535 -12.47275 0 1410600 -12.47275 -12.47275 -0.002564387 -0.0040875283 -0.0015035406 -0.002102092 -12.47275 0 1410700 -12.47275 -12.47275 -0.0070665974 -0.012676194 0.00050095015 -0.0090245482 -12.47275 0 1410800 -12.47275 -12.47275 -0.00054504526 -0.00086046057 -0.0003610524 -0.00041362281 -12.47275 0 1410900 -12.47275 -12.47275 -0.003271482 0.00050869865 -0.0059160699 -0.0044070747 -12.47275 0 1411000 -12.47275 -12.47275 0.0004578358 0.00022635438 0.00064648362 0.00050066942 -12.47275 0 1411038 -12.47275 -12.47275 2.3575766e-05 4.7375423e-05 -0.0002081268 0.00023147867 -12.47275 0 Loop time of 1.80822 on 1 procs for 830 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 = -12.4720882934 -12.472750102 -12.472750102 Force two-norm initial, final = 0.106978 1.12558e-06 Force max component initial, final = 0.104907 7.59826e-07 Final line search alpha, max atom move = 1 7.59826e-07 Iterations, force evaluations = 830 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7047 | 1.7047 | 1.7047 | 0.0 | 94.28 Neigh | 0.014258 | 0.014258 | 0.014258 | 0.0 | 0.79 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 1.17 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.06705 | | | 3.71 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1411038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411038 -12.479634 -12.479634 -11.649217 0.58255015 -2.11017 -33.420031 -12.479634 0 1411100 -12.480376 -12.480376 0.45520544 0.42830193 -0.044605891 0.9819203 -12.480376 0 1411200 -12.480392 -12.480392 -0.0027681425 0.038143056 -0.072629063 0.02618158 -12.480392 0 1411300 -12.480392 -12.480392 -0.053400079 -0.088303061 0.0045267765 -0.076423951 -12.480392 0 1411400 -12.480392 -12.480392 0.017114711 0.03125947 0.0054487831 0.014635881 -12.480392 0 1411500 -12.480392 -12.480392 -0.00025179026 -0.00031023879 -0.0001748901 -0.00027024191 -12.480392 0 1411586 -12.480392 -12.480392 0.00023833248 0.00040981939 6.9526235e-05 0.00023565182 -12.480392 0 Loop time of 1.16865 on 1 procs for 548 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 = -12.4796342762 -12.4803921355 -12.4803921355 Force two-norm initial, final = 0.111998 1.56852e-06 Force max component initial, final = 0.109646 1.34377e-06 Final line search alpha, max atom move = 1 1.34377e-06 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 93.51 Neigh | 0.016787 | 0.016787 | 0.016787 | 0.0 | 1.44 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 1.25 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.04373 | | | 3.74 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1411586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411586 -12.487533 -12.487533 -10.527208 2.2801399 -1.3876404 -32.474124 -12.487533 0 1411600 -12.488158 -12.488158 -4.1509837 -7.8686198 -11.144375 6.5600439 -12.488158 0 1411700 -12.488269 -12.488269 0.21399966 -0.19756933 1.0966061 -0.2570378 -12.488269 0 1411800 -12.488283 -12.488283 0.023214572 0.02127014 0.031175384 0.017198192 -12.488283 0 1411900 -12.488283 -12.488283 0.015010459 -0.053103836 0.078928674 0.019206539 -12.488283 0 1412000 -12.488284 -12.488284 -0.0034324457 -0.0021977836 -0.0099658731 0.0018663195 -12.488284 0 1412100 -12.488284 -12.488284 0.00020503678 0.00047610647 0.0023801281 -0.0022411242 -12.488284 0 1412200 -12.488284 -12.488284 0.00052700888 0.001081731 -0.0029341238 0.0034334195 -12.488284 0 1412300 -12.488284 -12.488284 0.001487813 0.0032725191 -0.0028080653 0.0039989852 -12.488284 0 1412400 -12.488284 -12.488284 -9.5526301e-05 0.0010371972 -5.2074546e-05 -0.0012717016 -12.488284 0 1412500 -12.488284 -12.488284 -3.2811874e-05 -0.0001719881 0.00014529202 -7.1739544e-05 -12.488284 0 1412539 -12.488284 -12.488284 -1.7656401e-05 0.00024276056 -0.00059696885 0.00030123909 -12.488284 0 Loop time of 2.03356 on 1 procs for 953 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 = -12.4875334379 -12.4882835344 -12.4882835344 Force two-norm initial, final = 0.109049 2.4799e-06 Force max component initial, final = 0.10649 1.95679e-06 Final line search alpha, max atom move = 1 1.95679e-06 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9188 | 1.9188 | 1.9188 | 0.0 | 94.36 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 0.63 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 1.19 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.05 Other | | 0.07663 | | | 3.77 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1412539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412539 -12.495104 -12.495104 -10.505354 0.53484815 -1.1421469 -30.908763 -12.495104 0 1412600 -12.495748 -12.495748 -0.45679794 -0.12198205 -0.50127091 -0.74714085 -12.495748 0 1412700 -12.495766 -12.495766 -0.12203625 -0.10267021 -0.11826087 -0.14517765 -12.495766 0 1412800 -12.495766 -12.495766 -0.0042297296 -0.0095505205 -0.007996549 0.0048578807 -12.495766 0 1412900 -12.495766 -12.495766 7.7280346e-05 -0.00043998308 0.00075163822 -7.9814107e-05 -12.495766 0 1413000 -12.495766 -12.495766 0.00037261594 0.0005590647 0.00048905436 6.9728761e-05 -12.495766 0 1413034 -12.495766 -12.495766 0.00026645577 0.00021721379 0.0002451278 0.00033702573 -12.495766 0 Loop time of 1.23479 on 1 procs for 495 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 = -12.4951035201 -12.4957660124 -12.4957660124 Force two-norm initial, final = 0.10345 1.73019e-06 Force max component initial, final = 0.101309 1.10474e-06 Final line search alpha, max atom move = 1 1.10474e-06 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 94.14 Neigh | 0.016697 | 0.016697 | 0.016697 | 0.0 | 1.35 Comm | 0.013767 | 0.013767 | 0.013767 | 0.0 | 1.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.04 Other | | 0.04124 | | | 3.34 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1413034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413034 -12.501299 -12.501299 -8.757315 -1.4725011 -0.29479162 -24.504652 -12.501299 0 1413100 -12.501702 -12.501702 0.71152438 -0.60221776 1.0821442 1.6546467 -12.501702 0 1413200 -12.501712 -12.501712 0.1744547 0.28230014 0.22771778 0.013346191 -12.501712 0 1413300 -12.501712 -12.501712 -0.067696386 -0.079272313 -0.082022556 -0.04179429 -12.501712 0 1413400 -12.501712 -12.501712 0.032784543 0.017028253 -0.014129649 0.095455023 -12.501712 0 1413500 -12.501712 -12.501712 -0.0046030169 -0.014921566 -0.0074953281 0.0086078432 -12.501712 0 1413600 -12.501712 -12.501712 -0.00098425606 -0.0010180358 -0.0013496325 -0.00058509992 -12.501712 0 1413700 -12.501712 -12.501712 -5.2031585e-06 5.3722549e-05 -0.00010849986 3.9167837e-05 -12.501712 0 1413800 -12.501712 -12.501712 -1.2873882e-06 -1.8457935e-06 -4.2740932e-07 -1.5889618e-06 -12.501712 0 1413833 -12.501712 -12.501712 1.2529418e-06 7.3854926e-06 -2.5205497e-06 -1.1061175e-06 -12.501712 0 Loop time of 1.89029 on 1 procs for 799 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 = -12.5012988436 -12.5017122262 -12.5017122262 Force two-norm initial, final = 0.0821042 2.62487e-08 Force max component initial, final = 0.0802843 2.41871e-08 Final line search alpha, max atom move = 1 2.41871e-08 Iterations, force evaluations = 799 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7989 | 1.7989 | 1.7989 | 0.0 | 95.16 Neigh | 0.010183 | 0.010183 | 0.010183 | 0.0 | 0.54 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 1.03 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.04 Other | | 0.0609 | | | 3.22 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1413833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413833 -12.504847 -12.504847 -4.7543123 -1.7715008 0.99817508 -13.489611 -12.504847 0 1413900 -12.504966 -12.504966 0.053628666 0.1336612 -0.02204761 0.049272403 -12.504966 0 1414000 -12.504968 -12.504968 -0.0045497798 -0.079694724 0.094813471 -0.028768086 -12.504968 0 1414100 -12.504969 -12.504969 0.11942062 0.22956944 0.0063498716 0.12234254 -12.504969 0 1414200 -12.504969 -12.504969 0.019427724 -0.055406939 0.028769508 0.084920603 -12.504969 0 1414300 -12.504969 -12.504969 0.00087895947 0.0017789001 0.00070783202 0.00015014625 -12.504969 0 1414400 -12.504969 -12.504969 1.8708159e-06 4.5814013e-07 1.1152716e-06 4.0390361e-06 -12.504969 0 1414427 -12.504969 -12.504969 -3.4641292e-06 -2.082544e-06 -6.1729851e-06 -2.1368586e-06 -12.504969 0 Loop time of 1.73844 on 1 procs for 594 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5048470543 -12.5049689802 -12.5049689802 Force two-norm initial, final = 0.0456074 2.3559e-08 Force max component initial, final = 0.0441811 2.02139e-08 Final line search alpha, max atom move = 1 2.02139e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 93.81 Neigh | 0.0055921 | 0.0055921 | 0.0055921 | 0.0 | 0.32 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 1.54 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.03 Other | | 0.07451 | | | 4.29 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 15 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 : 1414427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414427 -12.504943 -12.504943 0.028831816 -2.0803493 1.6590575 0.50778727 -12.504943 0 1414500 -12.504944 -12.504944 0.011339849 0.0023926068 0.011201652 0.020425289 -12.504944 0 1414581 -12.504944 -12.504944 -0.00029360781 -0.00020960861 -0.00021428476 -0.00045693005 -12.504944 0 Loop time of 0.551124 on 1 procs for 154 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5049434561 -12.504943931 -12.504943931 Force two-norm initial, final = 0.00887823 2.3e-06 Force max component initial, final = 0.00681238 1.49627e-06 Final line search alpha, max atom move = 1 1.49627e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53506 | 0.53506 | 0.53506 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036564 | 0.0036564 | 0.0036564 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Other | | 0.01224 | | | 2.22 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1414581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414581 -12.501713 -12.501713 4.8381866 -3.6496767 3.7297839 14.434453 -12.501713 0 1414600 -12.501825 -12.501825 0.18154409 1.6091069 -0.75632947 -0.30814517 -12.501825 0 1414700 -12.501841 -12.501841 0.0042913598 0.062749913 -0.013159201 -0.036716633 -12.501841 0 1414800 -12.501842 -12.501842 -0.040717998 -0.064730341 -0.040714289 -0.016709364 -12.501842 0 1414900 -12.501842 -12.501842 0.026859056 0.035691863 0.022277183 0.022608122 -12.501842 0 1415000 -12.501842 -12.501842 0.00264486 0.0047664245 -0.0057516951 0.0089198505 -12.501842 0 1415100 -12.501842 -12.501842 9.6642038e-06 -0.00071734302 -0.0016137652 0.0023601008 -12.501842 0 1415200 -12.501842 -12.501842 -0.0015156456 -0.0030879997 -0.0015975838 0.00013864667 -12.501842 0 1415237 -12.501842 -12.501842 -0.00062563704 -0.00058998382 -0.0010131097 -0.00027381754 -12.501842 0 Loop time of 1.35714 on 1 procs for 656 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 = -12.501712533 -12.5018419602 -12.5018419602 Force two-norm initial, final = 0.0512237 3.96919e-06 Force max component initial, final = 0.0472676 3.31782e-06 Final line search alpha, max atom move = 1 3.31782e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.271 | 1.271 | 1.271 | 0.0 | 93.66 Neigh | 0.0049243 | 0.0049243 | 0.0049243 | 0.0 | 0.36 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 1.15 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.05 Other | | 0.06481 | | | 4.78 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1415237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415237 -12.496226 -12.496226 8.451862 -4.1277603 4.5452517 24.938094 -12.496226 0 1415300 -12.49658 -12.49658 0.038246239 1.027546 -0.78897628 -0.12383097 -12.49658 0 1415400 -12.496589 -12.496589 0.012833398 0.19298995 -0.07844977 -0.076039985 -12.496589 0 1415500 -12.496591 -12.496591 0.10770273 0.075986667 -0.1069618 0.35408333 -12.496591 0 1415600 -12.496591 -12.496591 0.077661118 0.047272059 -0.019488839 0.20520013 -12.496591 0 1415700 -12.496591 -12.496591 0.00016753394 0.0015241377 8.4576274e-05 -0.0011061122 -12.496591 0 1415800 -12.496591 -12.496591 1.0265926e-05 -3.7756586e-05 0.00010554783 -3.6993464e-05 -12.496591 0 1415861 -12.496591 -12.496591 -1.4167007e-06 -7.3382413e-07 -1.8874034e-06 -1.6288746e-06 -12.496591 0 Loop time of 1.22331 on 1 procs for 624 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 = -12.4962259693 -12.4965914966 -12.4965914966 Force two-norm initial, final = 0.0858095 9.81704e-09 Force max component initial, final = 0.0816767 6.18277e-09 Final line search alpha, max atom move = 1 6.18277e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 93.97 Neigh | 0.012301 | 0.012301 | 0.012301 | 0.0 | 1.01 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 1.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.05 Other | | 0.04563 | | | 3.73 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1415861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415861 -12.489779 -12.489779 10.68427 -3.4126971 4.7819594 30.683549 -12.489779 0 1415900 -12.490287 -12.490287 1.2568307 -2.8080781 0.45981398 6.1187562 -12.490287 0 1416000 -12.490312 -12.490312 -0.046423807 -0.14229378 0.56051161 -0.55748925 -12.490312 0 1416100 -12.490312 -12.490312 -0.00044095764 -0.0088538762 -0.065935048 0.073466052 -12.490312 0 1416200 -12.490312 -12.490312 -0.016535274 0.018749357 -0.053554013 -0.014801166 -12.490312 0 1416300 -12.490312 -12.490312 -0.0021528471 -0.0062998933 0.00014590512 -0.0003045532 -12.490312 0 1416377 -12.490312 -12.490312 1.8998362e-05 -4.6615983e-05 -1.5645548e-06 0.00010517562 -12.490312 0 Loop time of 0.99143 on 1 procs for 516 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 = -12.4897793938 -12.4903121796 -12.4903121796 Force two-norm initial, final = 0.104418 9.22318e-07 Force max component initial, final = 0.100523 3.44548e-07 Final line search alpha, max atom move = 1 3.44548e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.929 | 0.929 | 0.929 | 0.0 | 93.70 Neigh | 0.012196 | 0.012196 | 0.012196 | 0.0 | 1.23 Comm | 0.012603 | 0.012603 | 0.012603 | 0.0 | 1.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.05 Other | | 0.03706 | | | 3.74 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1416377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416377 -12.494758 -12.494758 -6.5542013 -1.3877057 1.448399 -19.723297 -12.494758 0 1416400 -12.494989 -12.494989 -2.0146689 -2.5311428 -0.54891019 -2.9639538 -12.494989 0 1416500 -12.495013 -12.495013 0.34152877 0.12324558 0.41968575 0.48165499 -12.495013 0 1416600 -12.495014 -12.495014 -0.03261224 0.10528401 -0.033529783 -0.16959095 -12.495014 0 1416700 -12.495015 -12.495015 -0.022533522 -0.22126238 0.14802705 0.0056347645 -12.495015 0 1416800 -12.495016 -12.495016 -0.0010091519 0.0055465774 0.030340853 -0.038914886 -12.495016 0 1416900 -12.495016 -12.495016 0.018981975 0.023388472 0.015277486 0.018279967 -12.495016 0 1417000 -12.495016 -12.495016 0.001597487 -0.010303007 0.0048935283 0.01020194 -12.495016 0 1417100 -12.495016 -12.495016 0.00039271112 -0.00057770853 0.0014114238 0.00034441811 -12.495016 0 1417200 -12.495016 -12.495016 3.5973435e-06 5.8005203e-05 -4.2745563e-05 -4.4676094e-06 -12.495016 0 1417244 -12.495016 -12.495016 2.1840675e-06 -5.0352142e-06 -1.9799515e-05 3.1386932e-05 -12.495016 0 Loop time of 1.83711 on 1 procs for 867 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 = -12.4947581794 -12.4950156152 -12.4950156152 Force two-norm initial, final = 0.0662875 1.39529e-07 Force max component initial, final = 0.0646393 1.0287e-07 Final line search alpha, max atom move = 1 1.0287e-07 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7372 | 1.7372 | 1.7372 | 0.0 | 94.56 Neigh | 0.010275 | 0.010275 | 0.010275 | 0.0 | 0.56 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 1.16 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.05 Other | | 0.0672 | | | 3.66 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1417244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417244 -12.488369 -12.488369 10.152579 -4.7677015 5.3265354 29.898903 -12.488369 0 1417300 -12.488856 -12.488856 2.7759549 3.6042179 2.2743795 2.4492675 -12.488856 0 1417400 -12.488873 -12.488873 0.014442421 0.032788015 -0.001880826 0.012420073 -12.488873 0 1417500 -12.488873 -12.488873 -0.0041990822 -9.6032308e-05 -0.0079704205 -0.0045307938 -12.488873 0 1417600 -12.488873 -12.488873 0.0013878906 0.0010695979 0.0014114424 0.0016826317 -12.488873 0 1417700 -12.488873 -12.488873 -1.1986024e-05 5.5281469e-05 2.3581823e-06 -9.3597722e-05 -12.488873 0 1417730 -12.488873 -12.488873 5.7940188e-06 -1.4028175e-05 -3.4578133e-05 6.5988365e-05 -12.488873 0 Loop time of 0.939278 on 1 procs for 486 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 = -12.488368771 -12.4888732428 -12.4888732428 Force two-norm initial, final = 0.102708 2.48629e-07 Force max component initial, final = 0.0979627 2.16196e-07 Final line search alpha, max atom move = 1 2.16196e-07 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88138 | 0.88138 | 0.88138 | 0.0 | 93.84 Neigh | 0.010508 | 0.010508 | 0.010508 | 0.0 | 1.12 Comm | 0.011626 | 0.011626 | 0.011626 | 0.0 | 1.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.05 Other | | 0.03525 | | | 3.75 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1417730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417730 -12.482513 -12.482513 9.805302 -4.3072458 4.7590831 28.964069 -12.482513 0 1417800 -12.482974 -12.482974 -0.018519435 0.17324547 0.50761373 -0.7364175 -12.482974 0 1417900 -12.482978 -12.482978 -0.060203464 0.016518817 -0.014760627 -0.18236858 -12.482978 0 1418000 -12.482978 -12.482978 0.061118521 -0.046913906 0.062471588 0.16779788 -12.482978 0 1418100 -12.48298 -12.48298 0.018283802 -0.0029717983 0.020225115 0.037598088 -12.48298 0 1418200 -12.48298 -12.48298 0.00050358862 0.00043493617 0.000340906 0.00073492368 -12.48298 0 1418300 -12.48298 -12.48298 0.00018130947 7.1613245e-05 0.00024398412 0.00022833106 -12.48298 0 1418363 -12.48298 -12.48298 -7.7920813e-06 -6.1813809e-06 -8.2608325e-06 -8.9340305e-06 -12.48298 0 Loop time of 1.32728 on 1 procs for 633 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.482512551 -12.4829795934 -12.4829795934 Force two-norm initial, final = 0.0991253 5.84522e-08 Force max component initial, final = 0.094933 2.9281e-08 Final line search alpha, max atom move = 1 2.9281e-08 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2392 | 1.2392 | 1.2392 | 0.0 | 93.36 Neigh | 0.025214 | 0.025214 | 0.025214 | 0.0 | 1.90 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 1.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.04 Other | | 0.04676 | | | 3.52 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1418363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418363 -12.477376 -12.477376 8.3789615 -4.3183714 3.7327519 25.722504 -12.477376 0 1418400 -12.47772 -12.47772 0.28157867 1.5451572 0.66622309 -1.3666443 -12.47772 0 1418500 -12.477743 -12.477743 -0.008805909 0.011774714 -0.020934962 -0.01725748 -12.477743 0 1418600 -12.477743 -12.477743 -0.0043246695 -0.0049588473 -0.011840945 0.0038257839 -12.477743 0 1418700 -12.477743 -12.477743 -0.0017962601 -0.006086698 -0.00017473593 0.00087265376 -12.477743 0 1418800 -12.477743 -12.477743 -0.00068710345 -0.00059378496 -0.0010140846 -0.00045344082 -12.477743 0 1418892 -12.477743 -12.477743 -5.3972045e-06 2.4197611e-06 -3.5964526e-06 -1.5014922e-05 -12.477743 0 Loop time of 1.10697 on 1 procs for 529 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 = -12.4773762122 -12.4777432173 -12.4777432173 Force two-norm initial, final = 0.0880329 7.89884e-08 Force max component initial, final = 0.0843378 4.92282e-08 Final line search alpha, max atom move = 1 4.92282e-08 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 94.10 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 0.90 Comm | 0.012427 | 0.012427 | 0.012427 | 0.0 | 1.12 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.04 Other | | 0.04228 | | | 3.82 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1418892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418892 -12.473149 -12.473149 7.5661126 -2.6433266 3.6751778 21.666486 -12.473149 0 1418900 -12.473326 -12.473326 -0.91329163 -0.62843711 -0.6187107 -1.4927271 -12.473326 0 1419000 -12.473409 -12.473409 0.010907197 0.083451127 -0.049606523 -0.001123013 -12.473409 0 1419100 -12.47341 -12.47341 0.0095311628 0.16871708 -0.08198307 -0.058140521 -12.47341 0 1419200 -12.47341 -12.47341 0.044151489 0.0099120153 0.032211228 0.090331224 -12.47341 0 1419300 -12.47341 -12.47341 -0.023115642 -0.048402446 -0.020784167 -0.00016031312 -12.47341 0 1419400 -12.47341 -12.47341 -0.0061614359 0.0032908167 -0.012517089 -0.0092580351 -12.47341 0 1419500 -12.47341 -12.47341 -0.0011630173 -0.0016095936 -4.8910003e-05 -0.0018305482 -12.47341 0 1419600 -12.47341 -12.47341 -5.5567205e-06 0.00072761767 0.00035662787 -0.0011009157 -12.47341 0 1419700 -12.47341 -12.47341 0.00086814507 0.00183462 -0.00075998685 0.001529802 -12.47341 0 1419800 -12.47341 -12.47341 0.0005329862 0.00025341945 0.00053840881 0.00080713035 -12.47341 0 1419900 -12.47341 -12.47341 0.00026760676 0.0003159005 0.00033899595 0.00014792382 -12.47341 0 1419957 -12.47341 -12.47341 -3.3451358e-07 -9.0464526e-07 9.4968311e-07 -1.0485786e-06 -12.47341 0 Loop time of 2.03357 on 1 procs for 1065 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4731489372 -12.4734099461 -12.4734099461 Force two-norm initial, final = 0.073958 7.38389e-08 Force max component initial, final = 0.071061 1.73422e-08 Final line search alpha, max atom move = 0.5 8.67109e-09 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9184 | 1.9184 | 1.9184 | 0.0 | 94.34 Neigh | 0.01109 | 0.01109 | 0.01109 | 0.0 | 0.55 Comm | 0.024643 | 0.024643 | 0.024643 | 0.0 | 1.21 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.07 Other | | 0.07772 | | | 3.82 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1419957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419957 -12.469907 -12.469907 6.5702431 -1.643749 3.6441595 17.710319 -12.469907 0 1420000 -12.470065 -12.470065 0.38172982 0.33212804 0.11997448 0.69308695 -12.470065 0 1420100 -12.470074 -12.470074 0.025703365 0.089746643 -0.010282719 -0.0023538297 -12.470074 0 1420200 -12.470074 -12.470074 0.043387122 0.038716828 0.044724644 0.046719893 -12.470074 0 1420300 -12.470074 -12.470074 0.0010200952 -0.0013997548 0.0025952866 0.0018647539 -12.470074 0 1420400 -12.470074 -12.470074 -0.0004647308 -6.5033854e-05 0.00055841147 -0.00188757 -12.470074 0 1420463 -12.470074 -12.470074 0.0002894401 0.00034123044 -8.4950648e-06 0.00053558492 -12.470074 0 Loop time of 1.64808 on 1 procs for 506 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 = -12.4699067175 -12.4700738287 -12.4700738287 Force two-norm initial, final = 0.0605698 2.08744e-06 Force max component initial, final = 0.0581021 1.75711e-06 Final line search alpha, max atom move = 1 1.75711e-06 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 95.14 Neigh | 0.0058026 | 0.0058026 | 0.0058026 | 0.0 | 0.35 Comm | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.81 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.03 Other | | 0.06023 | | | 3.65 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420463 -12.467716 -12.467716 3.7875678 -1.5927721 1.5843814 11.371094 -12.467716 0 1420500 -12.467783 -12.467783 1.1090106 1.6462704 0.26005433 1.4207072 -12.467783 0 1420600 -12.467789 -12.467789 -0.064304527 0.092711396 -0.51367705 0.22805207 -12.467789 0 1420700 -12.46779 -12.46779 0.031352444 0.070423033 -0.037103381 0.060737681 -12.46779 0 1420800 -12.46779 -12.46779 -0.0054848116 -0.0011080039 -0.03840872 0.023062289 -12.46779 0 1420900 -12.46779 -12.46779 -0.00073166446 -0.0016309843 -0.00097605344 0.00041204436 -12.46779 0 1421000 -12.46779 -12.46779 -1.2824649e-05 -1.2835251e-05 -3.58451e-05 1.0206405e-05 -12.46779 0 1421005 -12.46779 -12.46779 5.6141551e-06 5.4259836e-05 3.5720135e-05 -7.3137506e-05 -12.46779 0 Loop time of 1.23616 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 = -12.4677164254 -12.4677901078 -12.4677901078 Force two-norm initial, final = 0.0387339 3.77574e-07 Force max component initial, final = 0.0373143 2.4e-07 Final line search alpha, max atom move = 1 2.4e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 94.29 Neigh | 0.0066292 | 0.0066292 | 0.0066292 | 0.0 | 0.54 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 1.20 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.04844 | | | 3.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1421005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421005 -12.466516 -12.466516 1.3802269 -1.3350654 0.27428567 5.2014604 -12.466516 0 1421100 -12.466534 -12.466534 -0.007633275 -0.10324958 -0.035889068 0.11623883 -12.466534 0 1421200 -12.466535 -12.466535 -0.039835418 -0.0021454119 -0.040395554 -0.076965289 -12.466535 0 1421300 -12.466535 -12.466535 -0.04080496 -0.021081576 -0.032212381 -0.069120924 -12.466535 0 1421400 -12.466535 -12.466535 -0.03652847 -0.12167021 -0.054934974 0.067019778 -12.466535 0 1421500 -12.466535 -12.466535 -0.0008962571 0.0014346805 0.0057783955 -0.0099018473 -12.466535 0 1421600 -12.466535 -12.466535 -0.0029663267 -0.0032654475 -0.0050505645 -0.00058296818 -12.466535 0 1421700 -12.466535 -12.466535 -0.00029966323 -0.0015678241 0.0030894849 -0.0024206505 -12.466535 0 1421800 -12.466535 -12.466535 -0.00044195125 -0.00022072795 -0.00031808577 -0.00078704002 -12.466535 0 1421900 -12.466535 -12.466535 2.2409293e-06 -8.6359014e-06 -1.5604091e-05 3.096278e-05 -12.466535 0 1422000 -12.466535 -12.466535 6.7299822e-07 1.328877e-06 1.6257233e-06 -9.3560566e-07 -12.466535 0 1422062 -12.466535 -12.466535 -5.2080334e-10 2.6042823e-08 -2.7963035e-08 3.578015e-10 -12.466535 0 Loop time of 2.50116 on 1 procs for 1057 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4665162637 -12.4665348778 -12.4665348778 Force two-norm initial, final = 0.0180535 7.83115e-10 Force max component initial, final = 0.0170712 1.49863e-10 Final line search alpha, max atom move = 0.5 7.49314e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3736 | 2.3736 | 2.3736 | 0.0 | 94.90 Neigh | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.07 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 1.14 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.05 Other | | 0.09599 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1422062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422062 -12.466301 -12.466301 1.0443681 -0.018566337 1.0888865 2.0627842 -12.466301 0 1422100 -12.466302 -12.466302 0.0037596216 -0.024367611 -0.0038503745 0.039496851 -12.466302 0 1422200 -12.466302 -12.466302 0.0039945231 0.00065783481 0.0042930209 0.0070327135 -12.466302 0 1422300 -12.466302 -12.466302 -0.0019149408 -0.021414297 0.0071739698 0.0084955047 -12.466302 0 1422400 -12.466302 -12.466302 -0.010610218 -0.015844125 -0.0066391884 -0.009347342 -12.466302 0 1422500 -12.466302 -12.466302 0.0019475437 0.0056014721 0.00081437778 -0.00057321892 -12.466302 0 1422599 -12.466302 -12.466302 -0.0012687511 -0.00222884 -0.00091983228 -0.00065758097 -12.466302 0 Loop time of 1.47061 on 1 procs for 537 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4663008576 -12.4663024619 -12.4663024619 Force two-norm initial, final = 0.00770555 8.25835e-06 Force max component initial, final = 0.00677047 7.31581e-06 Final line search alpha, max atom move = 1 7.31581e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 95.53 Neigh | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.07 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 1.00 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.04 Other | | 0.04948 | | | 3.36 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1422599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422599 -12.467083 -12.467083 -1.2901519 0.57841844 -0.53706136 -3.9118127 -12.467083 0 1422600 -12.467084 -12.467084 0.54775358 1.0468462 0.63125245 -0.034837922 -12.467084 0 1422700 -12.467092 -12.467092 0.16750193 0.18441439 0.23257854 0.085512847 -12.467092 0 1422800 -12.467093 -12.467093 0.0059270014 -0.023312648 0.0017478206 0.039345831 -12.467093 0 1422900 -12.467093 -12.467093 -0.018460254 -0.024526673 -0.015487656 -0.015366433 -12.467093 0 1423000 -12.467093 -12.467093 -0.00073004097 0.00049543923 -0.00017005483 -0.0025155073 -12.467093 0 1423100 -12.467093 -12.467093 0.00040012201 0.00036442901 0.00069705924 0.00013887779 -12.467093 0 1423173 -12.467093 -12.467093 1.1554608e-05 0.00027362937 1.8505921e-05 -0.00025747147 -12.467093 0 Loop time of 1.81176 on 1 procs for 574 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4670834215 -12.4670925891 -12.4670925891 Force two-norm initial, final = 0.0133362 1.24048e-06 Force max component initial, final = 0.0128398 8.98086e-07 Final line search alpha, max atom move = 1 8.98086e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7213 | 1.7213 | 1.7213 | 0.0 | 95.00 Neigh | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.04 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 1.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.03 Other | | 0.06994 | | | 3.86 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1423173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423173 -12.468839 -12.468839 -2.8793399 1.2553532 -1.1854705 -8.7079024 -12.468839 0 1423200 -12.468881 -12.468881 0.800414 0.87699495 0.70910926 0.81513779 -12.468881 0 1423300 -12.468885 -12.468885 0.010437545 0.032188955 -0.012690634 0.011814314 -12.468885 0 1423400 -12.468885 -12.468885 -0.0099039624 -0.013762865 -0.011122991 -0.0048260308 -12.468885 0 1423500 -12.468885 -12.468885 0.0071916399 -0.01023631 0.018358995 0.013452235 -12.468885 0 1423600 -12.468885 -12.468885 -0.0049041848 0.0008063924 -0.0055125711 -0.010006376 -12.468885 0 1423700 -12.468885 -12.468885 2.8820535e-05 0.00055463466 -0.00046223165 -5.9414024e-06 -12.468885 0 1423800 -12.468885 -12.468885 0.00043232292 0.00095035977 -0.00064874347 0.00099535246 -12.468885 0 1423900 -12.468885 -12.468885 0.00072415155 0.000553071 0.0015196188 9.9764895e-05 -12.468885 0 1424000 -12.468885 -12.468885 6.2747285e-05 2.2487729e-05 9.86776e-05 6.7076527e-05 -12.468885 0 1424051 -12.468885 -12.468885 -1.365046e-08 1.6366596e-07 -4.8662131e-08 -1.5595521e-07 -12.468885 0 Loop time of 1.91049 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 = -12.4688386025 -12.4688850123 -12.4688850123 Force two-norm initial, final = 0.0296697 7.95788e-10 Force max component initial, final = 0.0285806 5.37102e-10 Final line search alpha, max atom move = 1 5.37102e-10 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7841 | 1.7841 | 1.7841 | 0.0 | 93.39 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.20 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 2.02 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.05 Other | | 0.08285 | | | 4.34 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1424051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424051 -12.471565 -12.471565 -4.7418496 1.8034311 -2.61785 -13.41113 -12.471565 0 1424100 -12.471674 -12.471674 -0.063662994 -0.046945989 -0.051727269 -0.092315724 -12.471674 0 1424200 -12.471677 -12.471677 0.005266591 -0.016920959 0.016184375 0.016536357 -12.471677 0 1424300 -12.471677 -12.471677 0.019002521 0.072208992 -0.081209288 0.06600786 -12.471677 0 1424400 -12.471677 -12.471677 0.0015350323 -0.0044162072 0.00298316 0.006038144 -12.471677 0 1424500 -12.471677 -12.471677 -0.00015050901 0.00018412519 0.0011655096 -0.0018011618 -12.471677 0 1424600 -12.471677 -12.471677 2.4888198e-05 -3.1515099e-05 -6.2432117e-05 0.00016861181 -12.471677 0 1424700 -12.471677 -12.471677 -4.3770064e-06 2.4475857e-06 8.9845821e-07 -1.6477063e-05 -12.471677 0 1424734 -12.471677 -12.471677 -2.3330148e-06 -5.9875457e-06 -4.969531e-06 3.9580325e-06 -12.471677 0 Loop time of 1.9816 on 1 procs for 683 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 = -12.4715649001 -12.4716773116 -12.4716773116 Force two-norm initial, final = 0.0460514 3.03764e-08 Force max component initial, final = 0.044012 1.96452e-08 Final line search alpha, max atom move = 1 1.96452e-08 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9085 | 1.9085 | 1.9085 | 0.0 | 96.31 Neigh | 0.0044253 | 0.0044253 | 0.0044253 | 0.0 | 0.22 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 0.85 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.051 | | | 2.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1424734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424734 -12.475266 -12.475266 -5.502522 2.9297369 -2.7441503 -16.693152 -12.475266 0 1424800 -12.47546 -12.47546 -0.010835231 -0.14733379 -0.02555808 0.14038617 -12.47546 0 1424900 -12.475462 -12.475462 0.046196204 0.12723158 0.014071841 -0.0027148114 -12.475462 0 1425000 -12.475462 -12.475462 0.02815795 0.038856524 -0.00085501321 0.046472339 -12.475462 0 1425100 -12.475462 -12.475462 0.00041496798 -0.0018420707 0.001338489 0.0017484857 -12.475462 0 1425200 -12.475462 -12.475462 5.1416464e-05 -0.00018928527 8.5589799e-05 0.00025794487 -12.475462 0 1425216 -12.475462 -12.475462 5.3667166e-05 -1.8397864e-05 5.0818381e-05 0.00012858098 -12.475462 0 Loop time of 0.932181 on 1 procs for 482 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 = -12.4752659551 -12.47546247 -12.47546247 Force two-norm initial, final = 0.0574538 6.01175e-07 Force max component initial, final = 0.054772 4.2189e-07 Final line search alpha, max atom move = 1 4.2189e-07 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8762 | 0.8762 | 0.8762 | 0.0 | 94.00 Neigh | 0.0070755 | 0.0070755 | 0.0070755 | 0.0 | 0.76 Comm | 0.01225 | 0.01225 | 0.01225 | 0.0 | 1.31 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.0361 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1425216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425216 -12.479954 -12.479954 -6.1479487 4.4668886 -2.6703303 -20.240404 -12.479954 0 1425300 -12.480215 -12.480215 -0.67629587 -1.2097539 -1.7188368 0.89970315 -12.480215 0 1425400 -12.480231 -12.480231 -0.15001247 -0.018947947 0.41134009 -0.84242954 -12.480231 0 1425500 -12.480233 -12.480233 -0.14690961 -0.028957556 -0.12780663 -0.28396465 -12.480233 0 1425600 -12.480233 -12.480233 0.0057406488 0.0018340295 -0.0048333603 0.020221277 -12.480233 0 1425700 -12.480233 -12.480233 -0.00031052984 0.013728083 -0.019039544 0.0043798709 -12.480233 0 1425800 -12.480233 -12.480233 0.0013173275 -0.0030219965 0.004744122 0.002229857 -12.480233 0 1425877 -12.480233 -12.480233 0.00039284067 0.00014282238 0.00079431178 0.00024138786 -12.480233 0 Loop time of 1.54782 on 1 procs for 661 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 = -12.4799544387 -12.4802334539 -12.4802334539 Force two-norm initial, final = 0.0699002 2.86054e-06 Force max component initial, final = 0.0663938 2.60496e-06 Final line search alpha, max atom move = 1 2.60496e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 95.17 Neigh | 0.0077534 | 0.0077534 | 0.0077534 | 0.0 | 0.50 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 1.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.04 Other | | 0.05031 | | | 3.25 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1425877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425877 -12.485392 -12.485392 -8.1465603 3.4878949 -3.7732606 -24.154315 -12.485392 0 1425900 -12.485744 -12.485744 -0.92613853 0.66874667 -4.9362436 1.4890813 -12.485744 0 1426000 -12.485787 -12.485787 -0.0072322881 -0.0064129807 -0.015858421 0.00057453772 -12.485787 0 1426100 -12.485787 -12.485787 -0.068509526 -0.092267726 -0.042456892 -0.07080396 -12.485787 0 1426200 -12.485787 -12.485787 -0.0047560063 0.013204735 -0.013361168 -0.014111586 -12.485787 0 1426300 -12.485787 -12.485787 0.012176335 0.0030772543 0.029612052 0.0038396988 -12.485787 0 1426400 -12.485787 -12.485787 -0.0035118338 -0.020634267 0.00481129 0.0052874752 -12.485787 0 1426500 -12.485787 -12.485787 -0.00062593031 -0.002348623 0.0032831983 -0.0028123662 -12.485787 0 1426600 -12.485787 -12.485787 0.00047555839 0.00069097425 0.00067693213 5.8768793e-05 -12.485787 0 1426700 -12.485787 -12.485787 -0.00016493322 -0.00025867264 2.1078576e-05 -0.00025720558 -12.485787 0 1426800 -12.485787 -12.485787 -6.8223958e-06 -5.8343587e-05 1.7279793e-05 2.0596606e-05 -12.485787 0 1426900 -12.485787 -12.485787 5.6178137e-06 3.7254661e-06 7.574392e-06 5.5535832e-06 -12.485787 0 1426934 -12.485787 -12.485787 -5.6410001e-09 -3.2650707e-09 -7.1126638e-09 -6.5452658e-09 -12.485787 0 Loop time of 2.75782 on 1 procs for 1057 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4853915799 -12.4857872795 -12.4857872795 Force two-norm initial, final = 0.082524 2.43298e-09 Force max component initial, final = 0.0792115 6.34495e-10 Final line search alpha, max atom move = 0.5 3.17247e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5739 | 2.5739 | 2.5739 | 0.0 | 93.33 Neigh | 0.0096035 | 0.0096035 | 0.0096035 | 0.0 | 0.35 Comm | 0.05467 | 0.05467 | 0.05467 | 0.0 | 1.98 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.04 Other | | 0.1183 | | | 4.29 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1426934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426934 -12.491412 -12.491412 -8.7396116 3.8790684 -4.3026055 -25.795298 -12.491412 0 1427000 -12.491855 -12.491855 1.376697 1.2848616 5.5636176 -2.7183882 -12.491855 0 1427100 -12.491867 -12.491867 0.17009848 0.10148993 0.18562049 0.22318501 -12.491867 0 1427200 -12.491868 -12.491868 -0.0012967489 -0.00025350031 0.00013204289 -0.0037687893 -12.491868 0 1427300 -12.491868 -12.491868 -0.00034978571 -0.00016302036 -0.00017267513 -0.00071366165 -12.491868 0 1427400 -12.491868 -12.491868 -0.00024510128 -0.00026963298 -0.00038964602 -7.6024844e-05 -12.491868 0 1427416 -12.491868 -12.491868 0.0003307784 1.2833015e-05 0.0004847285 0.00049477367 -12.491868 0 Loop time of 1.08328 on 1 procs for 482 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 = -12.49141212 -12.4918675774 -12.4918675774 Force two-norm initial, final = 0.0883355 2.28531e-06 Force max component initial, final = 0.0845625 1.62204e-06 Final line search alpha, max atom move = 1 1.62204e-06 Iterations, force evaluations = 482 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 93.89 Neigh | 0.013749 | 0.013749 | 0.013749 | 0.0 | 1.27 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 1.19 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.04 Other | | 0.039 | | | 3.60 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1427416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427416 -12.497434 -12.497434 -8.8901218 3.3083574 -4.6791344 -25.299588 -12.497434 0 1427500 -12.497871 -12.497871 0.72335904 0.5661972 0.017107962 1.5867719 -12.497871 0 1427600 -12.497872 -12.497872 -0.027495356 -0.012385848 0.022200201 -0.092300421 -12.497872 0 1427700 -12.497872 -12.497872 -0.020438947 0.023231989 -0.033125707 -0.051423122 -12.497872 0 1427800 -12.497872 -12.497872 0.00015579724 0.0042627533 -0.0055276364 0.0017322748 -12.497872 0 1427900 -12.497872 -12.497872 -0.0022715774 -0.00027794811 -0.0025064733 -0.0040303108 -12.497872 0 1428000 -12.497872 -12.497872 0.00087811246 0.00043994905 0.0014998783 0.00069451007 -12.497872 0 1428100 -12.497872 -12.497872 -0.00014308496 -0.00014770405 -0.00036550726 8.3956421e-05 -12.497872 0 1428128 -12.497872 -12.497872 1.9407505e-05 1.5805825e-05 1.8981398e-05 2.3435292e-05 -12.497872 0 Loop time of 1.58812 on 1 procs for 712 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4974343776 -12.4978722829 -12.4978722829 Force two-norm initial, final = 0.0866766 3.74197e-07 Force max component initial, final = 0.0829063 7.88368e-08 Final line search alpha, max atom move = 0.5 3.94184e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 94.60 Neigh | 0.010445 | 0.010445 | 0.010445 | 0.0 | 0.66 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 1.13 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Other | | 0.05655 | | | 3.56 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428128 -12.502632 -12.502632 -7.2092168 4.3358665 -4.741877 -21.22164 -12.502632 0 1428200 -12.502939 -12.502939 -0.29470948 -0.5852212 -0.45743617 0.15852893 -12.502939 0 1428300 -12.502943 -12.502943 0.014609419 0.024815759 0.013851386 0.0051611124 -12.502943 0 1428400 -12.502943 -12.502943 0.0009273102 0.00097088403 0.0011535453 0.00065750125 -12.502943 0 1428500 -12.502943 -12.502943 -0.0046537562 -0.0040973229 -0.0045363794 -0.0053275664 -12.502943 0 1428600 -12.502943 -12.502943 -0.0013821457 0.00033690733 -0.00066484019 -0.0038185043 -12.502943 0 1428700 -12.502943 -12.502943 0.00014434921 0.0013777387 0.00081193095 -0.001756622 -12.502943 0 1428788 -12.502943 -12.502943 0.00097956802 0.000905747 0.0010111402 0.0010218168 -12.502943 0 Loop time of 1.51378 on 1 procs for 660 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 = -12.5026320853 -12.5029426426 -12.5029426426 Force two-norm initial, final = 0.0740408 5.66884e-06 Force max component initial, final = 0.0695188 3.34754e-06 Final line search alpha, max atom move = 1 3.34754e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4333 | 1.4333 | 1.4333 | 0.0 | 94.68 Neigh | 0.0089905 | 0.0089905 | 0.0089905 | 0.0 | 0.59 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 1.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.04 Other | | 0.05388 | | | 3.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 19 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 : 1428788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428788 -12.505838 -12.505838 -4.3330348 4.3034857 -4.3551042 -12.947486 -12.505838 0 1428800 -12.505933 -12.505933 -1.1125094 -0.41182271 -1.9450989 -0.98060648 -12.505933 0 1428900 -12.505954 -12.505954 -0.16085095 -0.14525487 -0.084788901 -0.25250909 -12.505954 0 1429000 -12.505954 -12.505954 0.070020964 0.081477684 0.022621953 0.10596325 -12.505954 0 1429100 -12.505954 -12.505954 -0.091632018 -0.12265414 -0.011110749 -0.14113116 -12.505954 0 1429200 -12.505954 -12.505954 -0.001132173 -0.0022991231 -0.0028216947 0.0017242988 -12.505954 0 1429300 -12.505954 -12.505954 0.00058240558 0.0023997661 0.0012660002 -0.0019185495 -12.505954 0 1429400 -12.505954 -12.505954 -1.6691248e-06 -0.00016155746 -0.00010360479 0.00026015488 -12.505954 0 1429494 -12.505954 -12.505954 -2.9259613e-09 -7.8797518e-07 6.9598188e-07 8.3215421e-08 -12.505954 0 Loop time of 1.49871 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5058382626 -12.5059538954 -12.5059538954 Force two-norm initial, final = 0.0477321 1.86305e-08 Force max component initial, final = 0.0424024 3.19251e-09 Final line search alpha, max atom move = 0.5 1.59625e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4165 | 1.4165 | 1.4165 | 0.0 | 94.51 Neigh | 0.0059853 | 0.0059853 | 0.0059853 | 0.0 | 0.40 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 1.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.05751 | | | 3.84 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1429494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429494 -12.506004 -12.506004 0.021490516 4.1158667 -3.6516495 -0.39974569 -12.506004 0 1429500 -12.506005 -12.506005 -0.012677249 -0.018944729 4.9836288e-05 -0.019136853 -12.506005 0 1429600 -12.506005 -12.506005 -0.0059377166 -0.0020475389 -0.0018664909 -0.01389912 -12.506005 0 1429700 -12.506005 -12.506005 0.00020779648 -6.8252429e-05 2.6307881e-05 0.000665334 -12.506005 0 1429800 -12.506005 -12.506005 7.6696238e-05 0.00023250865 0.0003617038 -0.00036412373 -12.506005 0 1429849 -12.506005 -12.506005 -2.9260635e-09 3.0675673e-08 -5.7850446e-08 1.8396583e-08 -12.506005 0 Loop time of 0.772669 on 1 procs for 355 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 = -12.5060041437 -12.5060054779 -12.5060054779 Force two-norm initial, final = 0.0180663 9.73027e-09 Force max component initial, final = 0.0134771 2.23789e-09 Final line search alpha, max atom move = 0.5 1.11895e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7341 | 0.7341 | 0.7341 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087206 | 0.0087206 | 0.0087206 | 0.0 | 1.13 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.05 Other | | 0.02943 | | | 3.81 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1429849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429849 -12.502674 -12.502674 4.145067 2.0899885 -3.1747042 13.519917 -12.502674 0 1429900 -12.502788 -12.502788 -0.58345163 -0.32472869 -0.46150055 -0.96412564 -12.502788 0 1430000 -12.502794 -12.502794 0.29568684 0.59647333 0.010215409 0.28037177 -12.502794 0 1430100 -12.502795 -12.502795 0.029756749 -0.061382602 0.012550197 0.13810265 -12.502795 0 1430200 -12.502795 -12.502795 0.011259756 0.020717999 0.018362703 -0.0053014342 -12.502795 0 1430300 -12.502795 -12.502795 0.025349147 0.013210227 0.049047226 0.01378999 -12.502795 0 1430400 -12.502795 -12.502795 0.010669032 0.014597785 0.0089232861 0.0084860252 -12.502795 0 1430500 -12.502795 -12.502795 0.00047812849 0.00053859396 0.00042467518 0.00047111633 -12.502795 0 1430560 -12.502795 -12.502795 3.5491688e-08 -5.3896201e-06 -4.1753044e-06 9.6713996e-06 -12.502795 0 Loop time of 1.6837 on 1 procs for 711 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.502674218 -12.5027953874 -12.5027953874 Force two-norm initial, final = 0.0470144 1.41355e-07 Force max component initial, final = 0.0442701 3.16664e-08 Final line search alpha, max atom move = 0.5 1.58332e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6006 | 1.6006 | 1.6006 | 0.0 | 95.06 Neigh | 0.0066583 | 0.0066583 | 0.0066583 | 0.0 | 0.40 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 1.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.05 Other | | 0.05773 | | | 3.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1430560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430560 -12.496344 -12.496344 9.8699708 1.867787 -0.72402741 28.466153 -12.496344 0 1430600 -12.496794 -12.496794 -0.11899644 -0.20538372 0.15829204 -0.30989764 -12.496794 0 1430700 -12.496817 -12.496817 -0.012107654 0.045255175 -0.12900329 0.047425149 -12.496817 0 1430800 -12.496817 -12.496817 -0.024072644 -0.031156128 -0.021341519 -0.019720286 -12.496817 0 1430900 -12.496817 -12.496817 0.0010604546 0.0058546183 -0.014801259 0.012128005 -12.496817 0 1431000 -12.496817 -12.496817 -0.0012052886 -0.00294701 0.00078510459 -0.0014539604 -12.496817 0 1431100 -12.496817 -12.496817 0.00067663969 0.0021419372 0.0029485181 -0.0030605363 -12.496817 0 1431119 -12.496817 -12.496817 -0.00060735533 -0.00091064029 -0.00042111935 -0.00049030635 -12.496817 0 Loop time of 1.35459 on 1 procs for 559 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 = -12.4963444487 -12.4968167841 -12.4968167841 Force two-norm initial, final = 0.0954563 3.7076e-06 Force max component initial, final = 0.0932237 2.98345e-06 Final line search alpha, max atom move = 1 2.98345e-06 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 91.26 Neigh | 0.025882 | 0.025882 | 0.025882 | 0.0 | 1.91 Comm | 0.045758 | 0.045758 | 0.045758 | 0.0 | 3.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.04605 | | | 3.40 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1431119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431119 -12.488356 -12.488356 13.988466 1.3205429 1.5789625 39.065893 -12.488356 0 1431200 -12.489175 -12.489175 -0.019255021 -0.17208126 -0.035056145 0.14937234 -12.489175 0 1431300 -12.489184 -12.489184 -0.0028354258 -0.018477832 -0.0059477704 0.015919325 -12.489184 0 1431400 -12.489184 -12.489184 0.012417281 -0.036810925 -0.014098979 0.088161747 -12.489184 0 1431500 -12.489184 -12.489184 0.0013834391 0.0021777659 0.0025759665 -0.00060341515 -12.489184 0 1431600 -12.489184 -12.489184 -0.00010041444 -7.2795546e-05 -3.4997897e-05 -0.00019344987 -12.489184 0 1431700 -12.489184 -12.489184 -3.8841919e-06 -1.0962401e-05 -8.7425382e-06 8.0523631e-06 -12.489184 0 1431800 -12.489184 -12.489184 3.6269057e-07 2.7039725e-07 3.4375049e-07 4.7392396e-07 -12.489184 0 1431825 -12.489184 -12.489184 6.6354844e-10 3.2014567e-10 4.8111999e-10 1.1893797e-09 -12.489184 0 Loop time of 1.72301 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4883556005 -12.4891838762 -12.4891838762 Force two-norm initial, final = 0.130754 2.85297e-10 Force max component initial, final = 0.127979 6.44828e-11 Final line search alpha, max atom move = 0.5 3.22414e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 92.83 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 0.88 Comm | 0.034258 | 0.034258 | 0.034258 | 0.0 | 1.99 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.07328 | | | 4.25 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1431825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431825 -12.48001 -12.48001 14.18754 -0.76512529 1.1020046 42.225741 -12.48001 0 1431900 -12.480943 -12.480943 -0.14111984 -0.88171804 -0.08524959 0.54360809 -12.480943 0 1432000 -12.480968 -12.480968 -0.021574016 -0.008288046 -0.025795164 -0.030638839 -12.480968 0 1432100 -12.480968 -12.480968 -0.001861064 0.0041990349 -0.015518263 0.0057360366 -12.480968 0 1432200 -12.480968 -12.480968 -1.4943936e-05 0.00076334566 0.00071974745 -0.0015279249 -12.480968 0 1432300 -12.480968 -12.480968 -0.00022451624 -0.0002981045 9.4692568e-05 -0.00047013677 -12.480968 0 1432400 -12.480968 -12.480968 -0.00037695547 -0.00026250003 3.8427697e-05 -0.00090679408 -12.480968 0 1432500 -12.480968 -12.480968 -2.4313775e-05 -2.0796116e-05 -2.234416e-05 -2.980105e-05 -12.480968 0 1432531 -12.480968 -12.480968 -3.5079535e-08 4.5939068e-06 -3.2864874e-06 -1.4126581e-06 -12.480968 0 Loop time of 1.44084 on 1 procs for 706 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4800098359 -12.4809684174 -12.4809684174 Force two-norm initial, final = 0.1413 1.26843e-07 Force max component initial, final = 0.138395 2.57187e-08 Final line search alpha, max atom move = 0.5 1.28593e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 94.30 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 0.82 Comm | 0.017018 | 0.017018 | 0.017018 | 0.0 | 1.18 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.05239 | | | 3.64 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1432531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432531 -12.472005 -12.472005 14.694293 -0.46959196 1.9861035 42.566369 -12.472005 0 1432600 -12.472932 -12.472932 0.72235847 -0.14554322 1.9021571 0.41046155 -12.472932 0 1432700 -12.472958 -12.472958 -0.26281578 -0.23777153 -0.24942846 -0.30124734 -12.472958 0 1432800 -12.472959 -12.472959 -0.14076932 -0.079279786 -0.050641598 -0.29238658 -12.472959 0 1432900 -12.472959 -12.472959 -0.020892619 -0.048362911 -0.036229381 0.021914436 -12.472959 0 1433000 -12.47296 -12.47296 -0.0054807195 0.016449426 -0.0074736496 -0.025417934 -12.47296 0 1433100 -12.47296 -12.47296 0.018371761 0.024026179 0.0033174745 0.027771628 -12.47296 0 1433200 -12.47296 -12.47296 -0.012609806 -0.0080973393 -0.025346188 -0.0043858909 -12.47296 0 1433300 -12.47296 -12.47296 0.0037483273 0.017491656 -0.011051891 0.0048052173 -12.47296 0 1433316 -12.47296 -12.47296 -0.00067861861 -0.00029233919 -0.0011570178 -0.00058649885 -12.47296 0 Loop time of 1.54933 on 1 procs for 785 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 = -12.4720047929 -12.4729595975 -12.4729595975 Force two-norm initial, final = 0.142516 5.19577e-06 Force max component initial, final = 0.13958 3.79573e-06 Final line search alpha, max atom move = 1 3.79573e-06 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 93.03 Neigh | 0.013384 | 0.013384 | 0.013384 | 0.0 | 0.86 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 1.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.07483 | | | 4.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 35 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 : 1433316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433316 -12.464828 -12.464828 12.905876 -2.2466007 1.4527662 39.511462 -12.464828 0 1433400 -12.465638 -12.465638 0.21847458 -0.1756243 -0.66747653 1.4985246 -12.465638 0 1433500 -12.465644 -12.465644 0.013684074 0.043573203 0.1507855 -0.15330648 -12.465644 0 1433600 -12.465645 -12.465645 0.0074087935 0.012652241 -0.017241166 0.026815305 -12.465645 0 1433700 -12.465645 -12.465645 0.027054993 0.026095804 0.032245524 0.022823652 -12.465645 0 1433800 -12.465645 -12.465645 0.0022151743 -0.00015373229 0.0065923439 0.00020691122 -12.465645 0 1433900 -12.465645 -12.465645 -0.00069768342 -0.00085293011 0.00045889048 -0.0016990106 -12.465645 0 1434000 -12.465645 -12.465645 -0.0002194668 -0.00012127641 -0.00021182511 -0.00032529887 -12.465645 0 1434020 -12.465645 -12.465645 3.5418301e-06 -3.9199079e-06 -4.3283493e-06 1.8873747e-05 -12.465645 0 Loop time of 1.62958 on 1 procs for 704 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4648280041 -12.4656445986 -12.4656445986 Force two-norm initial, final = 0.13243 2.52532e-07 Force max component initial, final = 0.12963 6.19194e-08 Final line search alpha, max atom move = 0.5 3.09597e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 94.89 Neigh | 0.012282 | 0.012282 | 0.012282 | 0.0 | 0.75 Comm | 0.017158 | 0.017158 | 0.017158 | 0.0 | 1.05 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.05295 | | | 3.25 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1434020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434020 -12.458622 -12.458622 11.675765 -2.6372723 1.6709172 35.993651 -12.458622 0 1434100 -12.459277 -12.459277 -0.58970141 -0.85235463 -0.81699805 -0.099751555 -12.459277 0 1434200 -12.459283 -12.459283 -0.015387222 -0.35755621 0.053462503 0.25793204 -12.459283 0 1434300 -12.459284 -12.459284 -0.024534752 0.07002799 -0.059322046 -0.0843102 -12.459284 0 1434400 -12.459284 -12.459284 -0.029165238 -0.028801379 -0.024696245 -0.03399809 -12.459284 0 1434500 -12.459284 -12.459284 0.023768302 0.0305497 0.024571843 0.016183364 -12.459284 0 1434600 -12.459284 -12.459284 -0.025728579 -0.035913941 -0.037657421 -0.0036143738 -12.459284 0 1434700 -12.459284 -12.459284 0.0012246574 0.0019416203 0.0030665036 -0.0013341519 -12.459284 0 1434800 -12.459284 -12.459284 -0.00059971923 -0.00065573934 -0.00044979661 -0.00069362174 -12.459284 0 1434900 -12.459284 -12.459284 5.2560762e-05 -6.084997e-05 0.00037348825 -0.00015495599 -12.459284 0 1435000 -12.459284 -12.459284 2.7464465e-06 -9.590956e-07 2.6131078e-06 6.5853273e-06 -12.459284 0 1435055 -12.459284 -12.459284 5.6890691e-07 -1.643507e-07 8.1804801e-07 1.0530234e-06 -12.459284 0 Loop time of 3.69457 on 1 procs for 1035 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 = -12.4586224906 -12.4592838215 -12.4592838215 Force two-norm initial, final = 0.120724 8.57709e-09 Force max component initial, final = 0.118145 3.45637e-09 Final line search alpha, max atom move = 1 3.45637e-09 Iterations, force evaluations = 1035 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5142 | 3.5142 | 3.5142 | 0.0 | 95.12 Neigh | 0.010725 | 0.010725 | 0.010725 | 0.0 | 0.29 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.70 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.03 Other | | 0.1425 | | | 3.86 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1435055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435055 -12.453436 -12.453436 9.5726495 -2.3971429 1.1504793 29.964612 -12.453436 0 1435100 -12.453877 -12.453877 -1.5119966 -1.5984055 1.5201714 -4.4577556 -12.453877 0 1435200 -12.453909 -12.453909 -0.084193061 -0.1075355 -0.04983232 -0.095211366 -12.453909 0 1435300 -12.45391 -12.45391 0.0021921152 -0.0099628548 -0.076284058 0.092823259 -12.45391 0 1435400 -12.45391 -12.45391 -0.037953172 -0.016696598 -0.079078034 -0.018084882 -12.45391 0 1435500 -12.45391 -12.45391 0.020242226 0.017369 0.015660839 0.02769684 -12.45391 0 1435600 -12.45391 -12.45391 0.014902267 0.044836576 0.048601099 -0.048730873 -12.45391 0 1435700 -12.45391 -12.45391 -0.01682725 -0.0095936184 -0.012165832 -0.0287223 -12.45391 0 1435800 -12.45391 -12.45391 -5.441841e-05 -0.0026739155 0.0026295468 -0.00011888654 -12.45391 0 1435900 -12.45391 -12.45391 0.00060775 0.00021313763 0.00016448908 0.0014456233 -12.45391 0 1435921 -12.45391 -12.45391 8.9240633e-06 9.4807779e-05 -0.0001098737 4.1838113e-05 -12.45391 0 Loop time of 2.29389 on 1 procs for 866 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 = -12.4534362438 -12.4539098226 -12.4539098226 Force two-norm initial, final = 0.100596 7.11447e-07 Force max component initial, final = 0.0984 3.60936e-07 Final line search alpha, max atom move = 1 3.60936e-07 Iterations, force evaluations = 866 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1603 | 2.1603 | 2.1603 | 0.0 | 94.18 Neigh | 0.031151 | 0.031151 | 0.031151 | 0.0 | 1.36 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.04 Other | | 0.08062 | | | 3.51 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1435921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435921 -12.449202 -12.449202 7.1141201 -2.7111264 0.48889695 23.56459 -12.449202 0 1436000 -12.449516 -12.449516 -0.16408224 0.15987292 -0.21162283 -0.44049683 -12.449516 0 1436100 -12.449519 -12.449519 -0.060277122 -0.052148691 -0.1001292 -0.028553479 -12.449519 0 1436200 -12.44952 -12.44952 -0.14172735 -0.09749515 -0.061973963 -0.26571293 -12.44952 0 1436300 -12.449521 -12.449521 -0.014526584 -0.073867717 0.11060608 -0.080318117 -12.449521 0 1436400 -12.449521 -12.449521 -0.0042317116 0.0044390636 -0.041087865 0.023953667 -12.449521 0 1436500 -12.449521 -12.449521 -0.0027357996 -0.0056638567 -0.00093479553 -0.0016087466 -12.449521 0 1436600 -12.449521 -12.449521 -0.0045051954 -0.00036400823 -0.0040987842 -0.0090527936 -12.449521 0 1436700 -12.449521 -12.449521 0.00017965929 4.2662121e-05 0.00020011341 0.00029620232 -12.449521 0 1436707 -12.449521 -12.449521 0.00016231614 0.00016595239 0.00018504144 0.00013595458 -12.449521 0 Loop time of 1.85106 on 1 procs for 786 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 = -12.4492015347 -12.4495214016 -12.4495214016 Force two-norm initial, final = 0.0794192 1.0467e-06 Force max component initial, final = 0.0774129 6.08063e-07 Final line search alpha, max atom move = 1 6.08063e-07 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7544 | 1.7544 | 1.7544 | 0.0 | 94.78 Neigh | 0.0071814 | 0.0071814 | 0.0071814 | 0.0 | 0.39 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 1.03 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.06943 | | | 3.75 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1436707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436707 -12.445942 -12.445942 5.3361827 -2.3315888 0.26054589 18.079591 -12.445942 0 1436800 -12.446127 -12.446127 0.29574724 0.34093817 -0.16056594 0.70686949 -12.446127 0 1436900 -12.446127 -12.446127 0.034396337 0.0056900377 -0.026564029 0.124063 -12.446127 0 1437000 -12.446127 -12.446127 -0.0055525937 -0.021479733 -0.009080766 0.013902718 -12.446127 0 1437100 -12.446127 -12.446127 0.0028147516 0.0057042392 0.00087622952 0.0018637862 -12.446127 0 1437200 -12.446127 -12.446127 -6.5526988e-07 -5.0253469e-06 -1.2635491e-07 3.1858922e-06 -12.446127 0 1437222 -12.446127 -12.446127 -6.6736053e-07 -1.4062538e-06 -2.1998815e-07 -3.758397e-07 -12.446127 0 Loop time of 1.25052 on 1 procs for 515 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 = -12.4459417229 -12.4461274114 -12.4461274114 Force two-norm initial, final = 0.0610505 5.81002e-09 Force max component initial, final = 0.059413 4.62244e-09 Final line search alpha, max atom move = 1 4.62244e-09 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 94.02 Neigh | 0.021463 | 0.021463 | 0.021463 | 0.0 | 1.72 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 1.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.04 Other | | 0.04008 | | | 3.21 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1437222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437222 -12.443586 -12.443586 4.3169276 -1.3339846 0.50885396 13.775913 -12.443586 0 1437300 -12.443689 -12.443689 -0.030756194 -0.017278818 -0.029618785 -0.045370978 -12.443689 0 1437400 -12.443689 -12.443689 -0.098580513 -0.16506779 -0.031144282 -0.099529463 -12.443689 0 1437500 -12.443689 -12.443689 -0.051454131 -0.057273049 -0.075840382 -0.021248962 -12.443689 0 1437600 -12.44369 -12.44369 -0.010149323 -0.0057035952 0.013976688 -0.038721063 -12.44369 0 1437700 -12.44369 -12.44369 0.01443433 0.030221784 0.017121546 -0.0040403395 -12.44369 0 1437800 -12.44369 -12.44369 0.0079793942 -0.0012345128 0.0057512426 0.019421453 -12.44369 0 1437900 -12.44369 -12.44369 -0.0075357368 -0.0092406832 -0.018168686 0.0048021589 -12.44369 0 1438000 -12.44369 -12.44369 -0.00032330065 0.00053992927 -0.00085327201 -0.0006565592 -12.44369 0 1438100 -12.44369 -12.44369 7.4721337e-05 4.3938417e-05 0.00011984626 6.0379338e-05 -12.44369 0 1438118 -12.44369 -12.44369 1.3991463e-05 2.5291564e-05 9.9745767e-08 1.6583079e-05 -12.44369 0 Loop time of 2.23821 on 1 procs for 896 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 = -12.4435859043 -12.4436896479 -12.4436896479 Force two-norm initial, final = 0.0463185 1.30205e-07 Force max component initial, final = 0.0452809 8.31493e-08 Final line search alpha, max atom move = 1 8.31493e-08 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1438 | 2.1438 | 2.1438 | 0.0 | 95.78 Neigh | 0.0042348 | 0.0042348 | 0.0042348 | 0.0 | 0.19 Comm | 0.021143 | 0.021143 | 0.021143 | 0.0 | 0.94 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.04 Other | | 0.06804 | | | 3.04 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1438118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438118 -12.442127 -12.442127 2.6735954 -0.8395188 0.30473778 8.5555672 -12.442127 0 1438200 -12.442168 -12.442168 0.0031892093 0.00031976151 0.0034503784 0.0057974881 -12.442168 0 1438300 -12.442168 -12.442168 -0.0058927427 -0.019190693 -0.010046472 0.011558937 -12.442168 0 1438400 -12.442168 -12.442168 0.013613823 0.017835443 0.021213681 0.0017923439 -12.442168 0 1438500 -12.442168 -12.442168 -0.014025626 -0.0072628961 -0.021864341 -0.012949641 -12.442168 0 1438600 -12.442168 -12.442168 -0.0010675754 0.00057406888 -0.0017817965 -0.0019949987 -12.442168 0 1438700 -12.442168 -12.442168 -6.2873979e-07 1.6734489e-06 6.6481339e-06 -1.0207802e-05 -12.442168 0 1438800 -12.442168 -12.442168 3.7901429e-07 -5.0859434e-07 3.2327003e-06 -1.5870631e-06 -12.442168 0 1438900 -12.442168 -12.442168 3.3832978e-07 -9.5206645e-07 1.0562443e-06 9.1081147e-07 -12.442168 0 1439000 -12.442168 -12.442168 -4.2580784e-10 2.0875945e-09 -3.6938443e-10 -2.9956336e-09 -12.442168 0 1439065 -12.442168 -12.442168 -1.7841471e-11 5.1509756e-11 -1.9536375e-11 -8.5497793e-11 -12.442168 0 Loop time of 1.86552 on 1 procs for 947 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4421274958 -12.4421681602 -12.4421681602 Force two-norm initial, final = 0.0287696 4.35979e-13 Force max component initial, final = 0.0281271 2.81081e-13 Final line search alpha, max atom move = 1 2.81081e-13 Iterations, force evaluations = 947 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7664 | 1.7664 | 1.7664 | 0.0 | 94.69 Neigh | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.13 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 1.22 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.07273 | | | 3.90 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439065 -12.441536 -12.441536 1.0888305 -0.32887095 0.10755627 3.487806 -12.441536 0 1439100 -12.441543 -12.441543 -0.019144082 -0.015095176 -0.012374909 -0.029962161 -12.441543 0 1439200 -12.441543 -12.441543 -0.011937741 -0.018285414 -0.0094450266 -0.0080827824 -12.441543 0 1439300 -12.441543 -12.441543 -0.0011465744 -0.0014988691 -0.002119537 0.00017868276 -12.441543 0 1439400 -12.441543 -12.441543 -2.1121006e-05 -3.1833284e-05 -1.8722644e-05 -1.280709e-05 -12.441543 0 1439420 -12.441543 -12.441543 2.4106938e-09 -4.4652867e-08 8.6106321e-08 -3.4221373e-08 -12.441543 0 Loop time of 0.672775 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4415363298 -12.4415432113 -12.4415432113 Force two-norm initial, final = 0.0117231 2.71651e-08 Force max component initial, final = 0.0114678 6.9309e-09 Final line search alpha, max atom move = 0.5 3.46545e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63619 | 0.63619 | 0.63619 | 0.0 | 94.56 Neigh | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.21 Comm | 0.0086725 | 0.0086725 | 0.0086725 | 0.0 | 1.29 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.05 Other | | 0.0261 | | | 3.88 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: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439420 -12.441805 -12.441805 -0.44711627 0.17702714 -0.083117669 -1.4352583 -12.441805 0 1439500 -12.441806 -12.441806 -0.025882906 0.061409775 -0.06553529 -0.073523203 -12.441806 0 1439595 -12.441806 -12.441806 -0.00082073628 -0.0010791494 -0.00023379729 -0.0011492621 -12.441806 0 Loop time of 0.319834 on 1 procs for 175 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 = -12.4418048771 -12.4418060556 -12.4418060556 Force two-norm initial, final = 0.00484339 7.2171e-06 Force max component initial, final = 0.00471932 3.77892e-06 Final line search alpha, max atom move = 1 3.77892e-06 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30344 | 0.30344 | 0.30344 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038424 | 0.0038424 | 0.0038424 | 0.0 | 1.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.05 Other | | 0.01238 | | | 3.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1439595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439595 -12.442937 -12.442937 -1.9465044 0.65919891 -0.26857235 -6.2301396 -12.442937 0 1439600 -12.442952 -12.442952 0.77596378 -0.3373387 3.984934 -1.319704 -12.442952 0 1439700 -12.442959 -12.442959 0.10763347 0.10034086 0.31352725 -0.090967693 -12.442959 0 1439800 -12.44296 -12.44296 -0.046351774 -0.070142547 -0.13521358 0.066300804 -12.44296 0 1439900 -12.44296 -12.44296 0.01108596 0.032072645 0.018265958 -0.017080723 -12.44296 0 1440000 -12.44296 -12.44296 0.007615496 -0.027651658 -0.0058239028 0.056322049 -12.44296 0 1440100 -12.44296 -12.44296 -0.00037788683 0.00047855674 -0.00034948827 -0.001262729 -12.44296 0 1440200 -12.44296 -12.44296 9.2233658e-05 0.00011123121 7.2192279e-05 9.3277481e-05 -12.44296 0 1440262 -12.44296 -12.44296 -2.2901159e-06 -2.4957625e-06 -4.696259e-06 3.2167367e-07 -12.44296 0 Loop time of 1.65812 on 1 procs for 667 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4429373998 -12.4429600961 -12.4429600961 Force two-norm initial, final = 0.0209708 2.37967e-08 Force max component initial, final = 0.0204851 1.54403e-08 Final line search alpha, max atom move = 1 1.54403e-08 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5602 | 1.5602 | 1.5602 | 0.0 | 94.09 Neigh | 0.0034745 | 0.0034745 | 0.0034745 | 0.0 | 0.21 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 0.94 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.07806 | | | 4.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1440262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440262 -12.444949 -12.444949 -3.4171376 1.1041016 -0.448915 -10.906599 -12.444949 0 1440300 -12.445013 -12.445013 1.2691182 1.1773253 2.0959688 0.53406054 -12.445013 0 1440400 -12.44502 -12.44502 -0.060058915 -0.045059765 -0.075960176 -0.059156803 -12.44502 0 1440500 -12.44502 -12.44502 0.0035853284 -0.0064241387 -0.015888249 0.033068373 -12.44502 0 1440600 -12.44502 -12.44502 0.010233726 0.018582343 0.020799219 -0.0086803845 -12.44502 0 1440628 -12.44502 -12.44502 0.00024028508 0.00020285343 0.00038349562 0.00013450619 -12.44502 0 Loop time of 0.6714 on 1 procs for 366 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 = -12.4449494004 -12.4450204053 -12.4450204053 Force two-norm initial, final = 0.0366929 1.6787e-06 Force max component initial, final = 0.0358583 1.26066e-06 Final line search alpha, max atom move = 1 1.26066e-06 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63217 | 0.63217 | 0.63217 | 0.0 | 94.16 Neigh | 0.0044024 | 0.0044024 | 0.0044024 | 0.0 | 0.66 Comm | 0.0087948 | 0.0087948 | 0.0087948 | 0.0 | 1.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.05 Other | | 0.02562 | | | 3.82 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1440628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440628 -12.447866 -12.447866 -4.8677904 1.4912136 -0.62416146 -15.470423 -12.447866 0 1440700 -12.448006 -12.448006 -0.14820474 0.18586776 -0.45138345 -0.17909854 -12.448006 0 1440800 -12.448008 -12.448008 0.37938863 0.45894781 0.45007508 0.22914298 -12.448008 0 1440900 -12.448009 -12.448009 -0.14821451 -0.18093481 -0.34123457 0.077525837 -12.448009 0 1441000 -12.448011 -12.448011 -0.42140291 -0.70769616 -0.13925713 -0.41725545 -12.448011 0 1441100 -12.448011 -12.448011 -0.0043711721 0.0013047824 -0.0020976932 -0.012320605 -12.448011 0 1441200 -12.448011 -12.448011 -0.0021686513 -0.006027471 0.00045281166 -0.00093129452 -12.448011 0 1441300 -12.448011 -12.448011 -0.00016240369 0.00067554291 -0.00096104683 -0.00020170714 -12.448011 0 1441400 -12.448011 -12.448011 5.40199e-06 2.0420874e-05 -2.3592102e-06 -1.8556938e-06 -12.448011 0 1441429 -12.448011 -12.448011 -3.9077166e-06 9.7853062e-06 9.8968901e-06 -3.1405346e-05 -12.448011 0 Loop time of 2.84123 on 1 procs for 801 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 = -12.4478655979 -12.4480114125 -12.4480114125 Force two-norm initial, final = 0.0520205 1.17134e-07 Force max component initial, final = 0.050855 1.03237e-07 Final line search alpha, max atom move = 1 1.03237e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7254 | 2.7254 | 2.7254 | 0.0 | 95.92 Neigh | 0.0059693 | 0.0059693 | 0.0059693 | 0.0 | 0.21 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 0.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.03 Other | | 0.08887 | | | 3.13 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1441429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441429 -12.451716 -12.451716 -5.6206815 2.6597541 -0.63849596 -18.883303 -12.451716 0 1441500 -12.451953 -12.451953 -2.171291 0.18903196 -2.2085815 -4.4943236 -12.451953 0 1441600 -12.451962 -12.451962 0.039727661 -0.17676577 0.10077274 0.19517601 -12.451962 0 1441700 -12.451962 -12.451962 0.010764858 0.02227227 0.002357089 0.0076652149 -12.451962 0 1441800 -12.451962 -12.451962 0.0097864542 0.015129979 0.016149182 -0.0019197981 -12.451962 0 1441900 -12.451962 -12.451962 0.00014460674 0.00014631309 0.00027526456 1.2242578e-05 -12.451962 0 1441989 -12.451962 -12.451962 -3.5683994e-05 -6.4355463e-05 -4.825132e-05 5.5547991e-06 -12.451962 0 Loop time of 1.07921 on 1 procs for 560 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 = -12.4517157944 -12.4519617742 -12.4519617742 Force two-norm initial, final = 0.0638867 2.73492e-07 Force max component initial, final = 0.0620598 2.11435e-07 Final line search alpha, max atom move = 1 2.11435e-07 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 93.67 Neigh | 0.012448 | 0.012448 | 0.012448 | 0.0 | 1.15 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 1.32 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.05 Other | | 0.041 | | | 3.80 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1441989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441989 -12.456572 -12.456572 -7.0443353 2.855372 -0.80158084 -23.186797 -12.456572 0 1442000 -12.456863 -12.456863 -1.1778009 -1.0487789 -2.3430104 -0.14161341 -12.456863 0 1442100 -12.456925 -12.456925 0.4666373 0.70705447 -0.05741575 0.75027319 -12.456925 0 1442200 -12.456926 -12.456926 -0.096120842 -0.096164369 -0.0064017454 -0.18579641 -12.456926 0 1442300 -12.456927 -12.456927 -0.055534131 0.016153711 -0.19175419 0.008998087 -12.456927 0 1442400 -12.456928 -12.456928 0.027135821 0.039843711 -0.0026050681 0.044168821 -12.456928 0 1442500 -12.456928 -12.456928 0.0062846985 -0.023736477 -0.0028304331 0.045421006 -12.456928 0 1442600 -12.456928 -12.456928 0.00096786335 -0.001141111 -0.00027595198 0.0043206531 -12.456928 0 1442700 -12.456928 -12.456928 8.1879596e-05 -2.4421881e-05 9.9813928e-05 0.00017024674 -12.456928 0 1442800 -12.456928 -12.456928 -1.514166e-06 -2.3644618e-06 2.0653603e-07 -2.3845721e-06 -12.456928 0 1442900 -12.456928 -12.456928 -1.6048718e-07 -2.4855738e-07 -2.8225813e-07 4.9353989e-08 -12.456928 0 1442937 -12.456928 -12.456928 2.1566951e-08 4.8422492e-08 2.3530492e-08 -7.2521321e-09 -12.456928 0 Loop time of 1.947 on 1 procs for 948 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 = -12.4565721235 -12.4569277994 -12.4569277994 Force two-norm initial, final = 0.0782478 2.07244e-10 Force max component initial, final = 0.0761808 1.5903e-10 Final line search alpha, max atom move = 1 1.5903e-10 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8423 | 1.8423 | 1.8423 | 0.0 | 94.63 Neigh | 0.0083432 | 0.0083432 | 0.0083432 | 0.0 | 0.43 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 1.18 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.07225 | | | 3.71 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1442937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442937 -12.462371 -12.462371 -9.0282975 2.0504572 -1.0817249 -28.053625 -12.462371 0 1443000 -12.462874 -12.462874 -1.5021231 -0.30951925 -1.9903957 -2.2064542 -12.462874 0 1443100 -12.462883 -12.462883 0.045889525 0.036897451 0.16688019 -0.066109069 -12.462883 0 1443200 -12.462884 -12.462884 0.0040492996 -0.0083999778 0.013096459 0.0074514181 -12.462884 0 1443299 -12.462884 -12.462884 0.00021164575 0.00019828616 0.00013135147 0.00030529963 -12.462884 0 Loop time of 0.783236 on 1 procs for 362 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 = -12.4623712584 -12.4628835279 -12.4628835279 Force two-norm initial, final = 0.0941349 1.56704e-06 Force max component initial, final = 0.0921399 1.00275e-06 Final line search alpha, max atom move = 1 1.00275e-06 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73308 | 0.73308 | 0.73308 | 0.0 | 93.60 Neigh | 0.012849 | 0.012849 | 0.012849 | 0.0 | 1.64 Comm | 0.0093756 | 0.0093756 | 0.0093756 | 0.0 | 1.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.02744 | | | 3.50 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1443299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443299 -12.469136 -12.469136 -10.568469 1.5624542 -0.97533664 -32.292526 -12.469136 0 1443300 -12.469164 -12.469164 4.3868764 7.4440034 6.3568253 -0.64019944 -12.469164 0 1443400 -12.469809 -12.469809 0.34948491 0.75012908 -0.017180928 0.31550658 -12.469809 0 1443500 -12.46981 -12.46981 0.0050381336 0.12140829 -0.082230847 -0.024063047 -12.46981 0 1443600 -12.46981 -12.46981 0.011865555 0.0011976807 0.023905913 0.010493072 -12.46981 0 1443700 -12.46981 -12.46981 -0.0016726732 -0.0022830182 -0.0038963804 0.0011613789 -12.46981 0 1443800 -12.46981 -12.46981 0.00097206338 0.0018137 -0.00083764704 0.0019401372 -12.46981 0 1443817 -12.46981 -12.46981 -0.00065028275 -0.00053901179 -0.00079442994 -0.00061740654 -12.46981 0 Loop time of 1.02824 on 1 procs for 518 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 = -12.4691357628 -12.4698100571 -12.4698100571 Force two-norm initial, final = 0.108084 3.76242e-06 Force max component initial, final = 0.106018 2.60703e-06 Final line search alpha, max atom move = 1 2.60703e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95929 | 0.95929 | 0.95929 | 0.0 | 93.29 Neigh | 0.014929 | 0.014929 | 0.014929 | 0.0 | 1.45 Comm | 0.013277 | 0.013277 | 0.013277 | 0.0 | 1.29 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.04013 | | | 3.90 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1443817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443817 -12.476785 -12.476785 -11.88853 0.36660463 -1.7353859 -34.296808 -12.476785 0 1443900 -12.477575 -12.477575 -1.6416545 -0.46537631 -1.5887303 -2.870857 -12.477575 0 1444000 -12.477581 -12.477581 -0.33085169 -0.36495578 -0.26526501 -0.36233429 -12.477581 0 1444100 -12.477581 -12.477581 -0.12502044 -0.12301535 -0.11856512 -0.13348086 -12.477581 0 1444200 -12.477582 -12.477582 0.088683293 0.12561637 0.10364132 0.036792184 -12.477582 0 1444300 -12.477582 -12.477582 -0.021664133 0.0097208105 0.040025848 -0.11473906 -12.477582 0 1444400 -12.477582 -12.477582 -0.0019960701 -0.0043859265 -0.0040811351 0.0024788513 -12.477582 0 1444500 -12.477582 -12.477582 0.021397019 0.026963468 0.010856044 0.026371546 -12.477582 0 1444600 -12.477582 -12.477582 0.0031179642 -0.001981161 0.0088039662 0.0025310873 -12.477582 0 1444700 -12.477582 -12.477582 0.0041969793 0.0065967485 0.0025575813 0.0034366082 -12.477582 0 1444800 -12.477582 -12.477582 0.0017232769 0.00044515282 0.0020639564 0.0026607213 -12.477582 0 1444900 -12.477582 -12.477582 -1.9653e-05 -3.9672518e-05 -2.2066142e-05 2.7796589e-06 -12.477582 0 1444938 -12.477582 -12.477582 4.9640543e-05 0.00020135587 -4.0958558e-05 -1.147568e-05 -12.477582 0 Loop time of 2.1699 on 1 procs for 1121 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 = -12.4767849822 -12.4775818269 -12.4775818269 Force two-norm initial, final = 0.114847 6.78816e-07 Force max component initial, final = 0.112545 6.60351e-07 Final line search alpha, max atom move = 1 6.60351e-07 Iterations, force evaluations = 1121 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0428 | 2.0428 | 2.0428 | 0.0 | 94.14 Neigh | 0.015738 | 0.015738 | 0.015738 | 0.0 | 0.73 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 1.24 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.08324 | | | 3.84 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1444938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444938 -12.485012 -12.485012 -11.034307 1.9495635 -0.99782878 -34.054654 -12.485012 0 1445000 -12.485816 -12.485816 0.068222674 -0.30190836 0.14214062 0.36443576 -12.485816 0 1445100 -12.485837 -12.485837 0.55067856 0.73389541 0.86669574 0.051444537 -12.485837 0 1445200 -12.485838 -12.485838 0.12487082 0.23041932 0.18643943 -0.042246285 -12.485838 0 1445300 -12.485838 -12.485838 -0.012731742 -0.0003629526 -0.031677454 -0.0061548181 -12.485838 0 1445400 -12.485838 -12.485838 0.015789037 0.0061429637 0.025474857 0.015749289 -12.485838 0 1445500 -12.485838 -12.485838 -0.0051610624 -0.015693117 0.002820961 -0.0026110317 -12.485838 0 1445600 -12.485838 -12.485838 0.0029000589 0.011942539 -0.005996257 0.0027538945 -12.485838 0 1445700 -12.485838 -12.485838 0.0035874378 0.0062154136 0.0064003507 -0.001853451 -12.485838 0 1445800 -12.485838 -12.485838 0.0035507257 0.0030543397 0.002987447 0.0046103903 -12.485838 0 1445900 -12.485838 -12.485838 -0.00015835706 -0.0016478153 -0.0016862868 0.0028590309 -12.485838 0 1446000 -12.485838 -12.485838 -0.00010243971 -9.5669918e-05 -0.00010689617 -0.00010475302 -12.485838 0 1446100 -12.485838 -12.485838 0.00015703527 0.00024654072 0.00032379191 -9.9226803e-05 -12.485838 0 1446200 -12.485838 -12.485838 1.202566e-05 9.4981995e-06 3.3081816e-06 2.3270598e-05 -12.485838 0 1446238 -12.485838 -12.485838 -1.2031674e-06 -5.8757818e-07 -9.174867e-07 -2.1044373e-06 -12.485838 0 Loop time of 2.94375 on 1 procs for 1300 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4850117538 -12.4858384521 -12.4858384521 Force two-norm initial, final = 0.114206 9.38623e-09 Force max component initial, final = 0.111692 6.90252e-09 Final line search alpha, max atom move = 1 6.90252e-09 Iterations, force evaluations = 1300 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7725 | 2.7725 | 2.7725 | 0.0 | 94.18 Neigh | 0.0162 | 0.0162 | 0.0162 | 0.0 | 0.55 Comm | 0.054627 | 0.054627 | 0.054627 | 0.0 | 1.86 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.04 Other | | 0.0989 | | | 3.36 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1446238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446238 -12.493186 -12.493186 -11.378373 -0.0042420676 -0.61541445 -33.515463 -12.493186 0 1446300 -12.493943 -12.493943 2.3116102 1.77494 1.3762816 3.7836091 -12.493943 0 1446400 -12.493969 -12.493969 0.094054106 0.82243585 -0.54623973 0.0059661918 -12.493969 0 1446500 -12.493973 -12.493973 -0.0059470651 -0.10352863 0.14676646 -0.061079025 -12.493973 0 1446600 -12.493973 -12.493973 -0.0024803525 -0.0024198702 -0.0018280684 -0.0031931188 -12.493973 0 1446692 -12.493973 -12.493973 -0.00066471986 -0.00091009424 -0.0010507645 -3.330088e-05 -12.493973 0 Loop time of 0.902126 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 = -12.4931858466 -12.4939729332 -12.4939729332 Force two-norm initial, final = 0.1121 4.56652e-06 Force max component initial, final = 0.109869 3.44307e-06 Final line search alpha, max atom move = 1 3.44307e-06 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83774 | 0.83774 | 0.83774 | 0.0 | 92.86 Neigh | 0.017363 | 0.017363 | 0.017363 | 0.0 | 1.92 Comm | 0.011779 | 0.011779 | 0.011779 | 0.0 | 1.31 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.05 Other | | 0.03476 | | | 3.85 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1446692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446692 -12.500373 -12.500373 -9.7897975 -1.1814532 0.16615705 -28.354096 -12.500373 0 1446700 -12.500747 -12.500747 1.0260195 1.3516005 1.3931097 0.33334843 -12.500747 0 1446800 -12.500925 -12.500925 0.053161282 0.12623206 -0.36590488 0.39915667 -12.500925 0 1446900 -12.500931 -12.500931 -0.0016581333 0.0040866641 -0.0030130067 -0.0060480572 -12.500931 0 1447000 -12.500931 -12.500931 -0.0029865775 -0.0029751407 -0.0025602806 -0.0034243113 -12.500931 0 1447100 -12.500931 -12.500931 -3.8408564e-05 -0.00018640443 -0.00025601404 0.00032719278 -12.500931 0 1447200 -12.500931 -12.500931 -2.121076e-05 -0.00010171541 -7.3773906e-05 0.00011185704 -12.500931 0 1447300 -12.500931 -12.500931 2.3359162e-06 -1.8721028e-05 -1.2687974e-05 3.8416751e-05 -12.500931 0 1447341 -12.500931 -12.500931 -1.7259373e-07 -3.2805676e-08 2.6940805e-07 -7.5438356e-07 -12.500931 0 Loop time of 1.66237 on 1 procs for 649 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 = -12.5003725474 -12.50093145 -12.50093145 Force two-norm initial, final = 0.0949094 3.25358e-09 Force max component initial, final = 0.0929046 2.47199e-09 Final line search alpha, max atom move = 1 2.47199e-09 Iterations, force evaluations = 649 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5414 | 1.5414 | 1.5414 | 0.0 | 92.72 Neigh | 0.032335 | 0.032335 | 0.032335 | 0.0 | 1.95 Comm | 0.018798 | 0.018798 | 0.018798 | 0.0 | 1.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.04 Other | | 0.06902 | | | 4.15 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1447341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447341 -12.505287 -12.505287 -6.2898777 -1.6465456 1.482778 -18.705866 -12.505287 0 1447400 -12.505518 -12.505518 -0.38124439 -0.3448346 -0.61253488 -0.1863637 -12.505518 0 1447500 -12.505524 -12.505524 0.12337811 0.2122559 -0.20301447 0.3608929 -12.505524 0 1447600 -12.505525 -12.505525 0.05833379 0.18872365 0.0020209992 -0.015743282 -12.505525 0 1447700 -12.505526 -12.505526 -0.0092405137 -0.0017480401 0.012865803 -0.038839304 -12.505526 0 1447800 -12.505526 -12.505526 -0.0035597024 -0.0019915453 -0.008885808 0.00019824615 -12.505526 0 1447900 -12.505526 -12.505526 -0.0022466613 -0.0010594679 -0.0051865013 -0.00049401471 -12.505526 0 1448000 -12.505526 -12.505526 -0.0020416764 0.0010902746 -0.0041239949 -0.0030913091 -12.505526 0 1448088 -12.505526 -12.505526 -0.00067652856 -7.8813273e-05 -0.0014709947 -0.00047977773 -12.505526 0 Loop time of 1.73191 on 1 procs for 747 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 = -12.5052874293 -12.5055262633 -12.5055262633 Force two-norm initial, final = 0.0629858 5.23593e-06 Force max component initial, final = 0.061268 4.81677e-06 Final line search alpha, max atom move = 1 4.81677e-06 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6372 | 1.6372 | 1.6372 | 0.0 | 94.53 Neigh | 0.0077121 | 0.0077121 | 0.0077121 | 0.0 | 0.45 Comm | 0.020138 | 0.020138 | 0.020138 | 0.0 | 1.16 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.06587 | | | 3.80 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 Neighbor list builds = 17 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 : 1448088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448088 -12.506917 -12.506917 -2.1261783 -3.6280316 2.8577131 -5.6082163 -12.506917 0 1448100 -12.506934 -12.506934 0.87945714 -1.2184355 0.58313948 3.2736674 -12.506934 0 1448200 -12.506938 -12.506938 0.15945595 0.20843858 0.093724357 0.1762049 -12.506938 0 1448300 -12.506938 -12.506938 0.030788642 0.015486782 -0.043966663 0.12084581 -12.506938 0 1448400 -12.506938 -12.506938 -0.006713582 -0.0023992659 -0.020744406 0.0030029261 -12.506938 0 1448500 -12.506938 -12.506938 -0.0020380748 0.0035183479 -0.00058675669 -0.0090458155 -12.506938 0 1448600 -12.506938 -12.506938 -0.0026031933 -0.0019301574 -0.003080326 -0.0027990965 -12.506938 0 1448632 -12.506938 -12.506938 0.00059825641 -0.00029284569 0.00078519448 0.0013024204 -12.506938 0 Loop time of 1.26864 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 = -12.5069170991 -12.5069382893 -12.5069382893 Force two-norm initial, final = 0.0240945 5.30833e-06 Force max component initial, final = 0.0183645 4.26492e-06 Final line search alpha, max atom move = 1 4.26492e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2014 | 1.2014 | 1.2014 | 0.0 | 94.70 Neigh | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 0.19 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 1.15 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.05 Other | | 0.04948 | | | 3.90 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1448632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448632 -12.505029 -12.505029 2.8181023 -4.4659655 4.2898286 8.6304439 -12.505029 0 1448700 -12.505076 -12.505076 -0.10525178 -0.028846467 -0.11116656 -0.17574232 -12.505076 0 1448800 -12.505077 -12.505077 -0.035652103 -0.093928486 -0.016413052 0.0033852281 -12.505077 0 1448900 -12.505077 -12.505077 -0.077787542 -0.017710979 -0.067539053 -0.14811259 -12.505077 0 1449000 -12.505077 -12.505077 0.010508344 0.06655943 0.25329918 -0.28833358 -12.505077 0 1449100 -12.505077 -12.505077 -0.031921169 -0.039744676 -0.059700431 0.0036815991 -12.505077 0 1449200 -12.505077 -12.505077 0.0016131303 -0.0041062453 -0.0029892706 0.011934907 -12.505077 0 1449300 -12.505077 -12.505077 0.010496131 0.012959033 0.015214518 0.0033148421 -12.505077 0 1449400 -12.505077 -12.505077 0.0032579455 0.0033973703 0.0030371532 0.003339313 -12.505077 0 1449500 -12.505077 -12.505077 1.6269674e-06 -1.2140984e-06 -2.8869742e-07 6.3836979e-06 -12.505077 0 1449592 -12.505077 -12.505077 -2.8056793e-06 -2.2779129e-06 -1.4445626e-06 -4.6945622e-06 -12.505077 0 Loop time of 3.07409 on 1 procs for 960 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 = -12.5050285642 -12.5050773904 -12.5050773904 Force two-norm initial, final = 0.0352826 1.79234e-08 Force max component initial, final = 0.0282589 1.5371e-08 Final line search alpha, max atom move = 1 1.5371e-08 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9029 | 2.9029 | 2.9029 | 0.0 | 94.43 Neigh | 0.0037243 | 0.0037243 | 0.0037243 | 0.0 | 0.12 Comm | 0.0337 | 0.0337 | 0.0337 | 0.0 | 1.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.03 Other | | 0.1325 | | | 4.31 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1449592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449592 -12.500458 -12.500458 6.9020554 -4.8968326 5.2454781 20.357521 -12.500458 0 1449600 -12.500629 -12.500629 -0.90234915 -0.43651402 -0.84595507 -1.4245784 -12.500629 0 1449700 -12.500706 -12.500706 0.14609199 0.39899726 0.16176601 -0.12248729 -12.500706 0 1449800 -12.500707 -12.500707 -0.00786414 0.017717428 -0.1298764 0.08856655 -12.500707 0 1449900 -12.500708 -12.500708 0.031263856 0.012835671 -0.15200024 0.23295614 -12.500708 0 1450000 -12.500709 -12.500709 -0.043218766 -0.13381344 0.028420786 -0.024263643 -12.500709 0 1450100 -12.500709 -12.500709 -0.0042840498 0.0022550884 -0.0099222713 -0.0051849664 -12.500709 0 1450200 -12.500709 -12.500709 -9.9926218e-05 -0.00017509991 -2.384604e-05 -0.0001008327 -12.500709 0 1450300 -12.500709 -12.500709 -2.9486194e-05 1.3285452e-05 -8.9193555e-05 -1.2550479e-05 -12.500709 0 1450314 -12.500709 -12.500709 6.4497215e-06 2.894431e-05 2.226636e-05 -3.1861505e-05 -12.500709 0 Loop time of 2.08914 on 1 procs for 722 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5004582142 -12.5007089307 -12.5007089307 Force two-norm initial, final = 0.072042 2.10276e-07 Force max component initial, final = 0.0666637 1.04329e-07 Final line search alpha, max atom move = 0.5 5.21643e-08 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9507 | 1.9507 | 1.9507 | 0.0 | 93.37 Neigh | 0.0046515 | 0.0046515 | 0.0046515 | 0.0 | 0.22 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.86 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.115 | | | 5.51 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1450314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450314 -12.49451 -12.49451 9.69003 -4.0665433 5.5631442 27.573489 -12.49451 0 1450400 -12.494943 -12.494943 0.19601105 0.020270209 0.35544883 0.21231412 -12.494943 0 1450500 -12.494948 -12.494948 -0.0085722005 0.22974094 -0.50402507 0.24856752 -12.494948 0 1450600 -12.494949 -12.494949 -0.12019314 0.16078393 -0.25026857 -0.27109478 -12.494949 0 1450700 -12.49495 -12.49495 0.017254706 -0.014784589 0.011608787 0.054939919 -12.49495 0 1450800 -12.49495 -12.49495 -0.027385668 -0.034833964 -0.012885616 -0.034437425 -12.49495 0 1450900 -12.49495 -12.49495 0.0065605866 0.015100288 -0.0036391887 0.0082206601 -12.49495 0 1451000 -12.49495 -12.49495 -8.6707143e-05 -0.00083483663 -0.0005674418 0.001142157 -12.49495 0 1451050 -12.49495 -12.49495 -1.5851417e-06 4.6654051e-07 2.0552151e-06 -7.2771808e-06 -12.49495 0 Loop time of 1.57551 on 1 procs for 736 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4945102653 -12.4949501783 -12.4949501783 Force two-norm initial, final = 0.0949537 2.35908e-07 Force max component initial, final = 0.0903144 3.63917e-08 Final line search alpha, max atom move = 0.5 1.81959e-08 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4893 | 1.4893 | 1.4893 | 0.0 | 94.53 Neigh | 0.0078256 | 0.0078256 | 0.0078256 | 0.0 | 0.50 Comm | 0.018396 | 0.018396 | 0.018396 | 0.0 | 1.17 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.05 Other | | 0.05916 | | | 3.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1451050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451050 -12.499531 -12.499531 -7.0665909 -1.4048411 0.33845933 -20.133391 -12.499531 0 1451100 -12.499791 -12.499791 0.095519614 -0.1818518 -0.11478482 0.58319547 -12.499791 0 1451200 -12.499801 -12.499801 -0.62909055 -0.47442505 -0.04404113 -1.3688055 -12.499801 0 1451300 -12.499803 -12.499803 0.1198928 0.078948311 0.06684308 0.21388701 -12.499803 0 1451400 -12.499803 -12.499803 -0.044597098 -0.030040874 -0.046002601 -0.057747818 -12.499803 0 1451500 -12.499803 -12.499803 -0.01143028 0.0014186509 0.0011425565 -0.036852046 -12.499803 0 1451600 -12.499803 -12.499803 0.0016265462 0.0033861499 0.0027555074 -0.0012620186 -12.499803 0 1451700 -12.499803 -12.499803 8.4868707e-05 6.2011863e-05 6.8937204e-05 0.00012365705 -12.499803 0 1451759 -12.499803 -12.499803 3.0797146e-08 -1.7975748e-07 -3.9529744e-07 6.6744635e-07 -12.499803 0 Loop time of 1.48296 on 1 procs for 709 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4995314593 -12.4998029092 -12.4998029092 Force two-norm initial, final = 0.0675029 2.38294e-08 Force max component initial, final = 0.0659666 5.28558e-09 Final line search alpha, max atom move = 0.5 2.64279e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 94.02 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 0.91 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 1.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.05623 | | | 3.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1451759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451759 -12.493547 -12.493547 9.5046213 -5.3857867 6.166812 27.732838 -12.493547 0 1451800 -12.493955 -12.493955 0.3465234 -1.1437768 2.0656583 0.11768875 -12.493955 0 1451900 -12.493989 -12.493989 0.023907693 0.061503362 -0.096783708 0.10700342 -12.493989 0 1452000 -12.49399 -12.49399 0.015795595 -0.01379414 0.018082737 0.043098189 -12.49399 0 1452100 -12.49399 -12.49399 0.0040582392 0.004815071 0.0044606732 0.0028989735 -12.49399 0 1452200 -12.49399 -12.49399 -0.01345803 -0.013475913 -0.0037691535 -0.023129023 -12.49399 0 1452300 -12.49399 -12.49399 -0.00080605073 -0.00098544909 -0.0045371186 0.0031044155 -12.49399 0 1452358 -12.49399 -12.49399 -0.00051669746 -0.0005465381 -0.00066748592 -0.00033606836 -12.49399 0 Loop time of 1.3192 on 1 procs for 599 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 = -12.4935474024 -12.493990141 -12.493990141 Force two-norm initial, final = 0.0965616 3.29307e-06 Force max component initial, final = 0.0908415 2.18692e-06 Final line search alpha, max atom move = 1 2.18692e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 94.14 Neigh | 0.013714 | 0.013714 | 0.013714 | 0.0 | 1.04 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 1.18 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.04 Other | | 0.04734 | | | 3.59 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1452358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452358 -12.487801 -12.487801 9.4890515 -4.7946722 5.5426288 27.719198 -12.487801 0 1452400 -12.48821 -12.48821 -0.12731743 -0.069268019 -0.031463403 -0.28122086 -12.48821 0 1452500 -12.488236 -12.488236 -0.15680002 -0.41840958 -0.12811353 0.076123036 -12.488236 0 1452600 -12.488236 -12.488236 0.0065114674 0.033830629 -0.0072525733 -0.0070436529 -12.488236 0 1452700 -12.488236 -12.488236 -0.0064802338 -0.0043095005 -0.0037689402 -0.011362261 -12.488236 0 1452800 -12.488236 -12.488236 -1.2326448e-05 4.597916e-05 1.5047714e-05 -9.8006218e-05 -12.488236 0 1452802 -12.488236 -12.488236 0.00069819557 -4.5140589e-05 0.00025065427 0.001889073 -12.488236 0 Loop time of 1.03328 on 1 procs for 444 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 = -12.4878009962 -12.4882357522 -12.4882357522 Force two-norm initial, final = 0.0957678 6.27426e-06 Force max component initial, final = 0.0908261 6.18954e-06 Final line search alpha, max atom move = 1 6.18954e-06 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97606 | 0.97606 | 0.97606 | 0.0 | 94.46 Neigh | 0.0096426 | 0.0096426 | 0.0096426 | 0.0 | 0.93 Comm | 0.011375 | 0.011375 | 0.011375 | 0.0 | 1.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.03567 | | | 3.45 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1452802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452802 -12.48267 -12.48267 8.604709 -4.0768538 4.7042738 25.186707 -12.48267 0 1452900 -12.483025 -12.483025 0.10092824 0.045038392 0.076634565 0.18111176 -12.483025 0 1453000 -12.483026 -12.483026 -0.0030212852 -0.0041566902 0.020827698 -0.025734864 -12.483026 0 1453100 -12.483026 -12.483026 -0.016004634 -0.014864082 -0.015322455 -0.017827366 -12.483026 0 1453129 -12.483026 -12.483026 0.00011382089 0.00066291065 0.00048473444 -0.00080618243 -12.483026 0 Loop time of 0.775028 on 1 procs for 327 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 = -12.4826697285 -12.4830263089 -12.4830263089 Force two-norm initial, final = 0.0866677 4.59462e-06 Force max component initial, final = 0.0825553 2.64236e-06 Final line search alpha, max atom move = 1 2.64236e-06 Iterations, force evaluations = 327 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73112 | 0.73112 | 0.73112 | 0.0 | 94.33 Neigh | 0.0086725 | 0.0086725 | 0.0086725 | 0.0 | 1.12 Comm | 0.0085485 | 0.0085485 | 0.0085485 | 0.0 | 1.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.04 Other | | 0.02629 | | | 3.39 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1453129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453129 -12.478409 -12.478409 6.8706749 -3.9134693 3.4690183 21.056476 -12.478409 0 1453200 -12.478655 -12.478655 0.16913734 0.11616027 0.15453801 0.23671374 -12.478655 0 1453300 -12.478658 -12.478658 -0.024779967 0.061205993 0.011740444 -0.14728634 -12.478658 0 1453400 -12.478658 -12.478658 -0.062581464 -0.07033579 -0.074341894 -0.043066706 -12.478658 0 1453500 -12.478658 -12.478658 0.0060977885 0.0068698679 0.0010926143 0.010330883 -12.478658 0 1453600 -12.478658 -12.478658 -5.4402497e-05 -8.9548316e-05 -0.00019049499 0.00011683581 -12.478658 0 1453700 -12.478658 -12.478658 -2.2810327e-05 -2.3668965e-05 9.1240911e-06 -5.3886107e-05 -12.478658 0 1453800 -12.478658 -12.478658 9.944413e-08 1.3402762e-07 2.9241664e-07 -1.2811186e-07 -12.478658 0 1453900 -12.478658 -12.478658 1.0786546e-08 2.0148773e-09 6.3769381e-09 2.3967824e-08 -12.478658 0 1454000 -12.478658 -12.478658 4.8563358e-10 8.4955846e-11 8.0069385e-10 5.7125104e-10 -12.478658 0 1454031 -12.478658 -12.478658 -8.8770371e-09 6.6042279e-10 -7.9042133e-09 -1.9387321e-08 -12.478658 0 Loop time of 2.16739 on 1 procs for 902 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4784087384 -12.4786583993 -12.4786583993 Force two-norm initial, final = 0.0724725 6.9024e-11 Force max component initial, final = 0.0690388 6.35639e-11 Final line search alpha, max atom move = 1 6.35639e-11 Iterations, force evaluations = 902 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0539 | 2.0539 | 2.0539 | 0.0 | 94.76 Neigh | 0.0082419 | 0.0082419 | 0.0082419 | 0.0 | 0.38 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.98 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.04 Other | | 0.0829 | | | 3.83 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1454031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454031 -12.475109 -12.475109 5.9215131 -2.09661 3.2787807 16.582368 -12.475109 0 1454100 -12.475262 -12.475262 -0.005182699 0.062353284 -0.099226749 0.021325369 -12.475262 0 1454200 -12.475264 -12.475264 0.020905871 -0.03635296 0.052601172 0.046469401 -12.475264 0 1454300 -12.475264 -12.475264 0.013823854 0.02274004 -0.0027911348 0.021522657 -12.475264 0 1454400 -12.475264 -12.475264 -0.00079428555 -0.0011313759 -0.00042378544 -0.00082769532 -12.475264 0 1454500 -12.475264 -12.475264 -0.00042461349 0.00017268211 -0.0010150699 -0.0004314527 -12.475264 0 1454586 -12.475264 -12.475264 -6.8463294e-07 4.9721908e-07 -2.0669925e-06 -4.8412543e-07 -12.475264 0 Loop time of 1.09579 on 1 procs for 555 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 = -12.4751087794 -12.4752644047 -12.4752644047 Force two-norm initial, final = 0.056899 1.14171e-08 Force max component initial, final = 0.0543832 6.78018e-09 Final line search alpha, max atom move = 1 6.78018e-09 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 94.69 Neigh | 0.0045927 | 0.0045927 | 0.0045927 | 0.0 | 0.42 Comm | 0.012812 | 0.012812 | 0.012812 | 0.0 | 1.17 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.04013 | | | 3.66 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1454586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454586 -12.472828 -12.472828 4.5270411 -1.0997484 2.357539 12.323333 -12.472828 0 1454600 -12.472892 -12.472892 1.4259847 -1.7902391 3.5910739 2.4771193 -12.472892 0 1454700 -12.472908 -12.472908 -0.0086503932 -0.09485895 0.021345799 0.047561971 -12.472908 0 1454800 -12.472908 -12.472908 0.018951351 -0.0013726422 0.06161917 -0.0033924765 -12.472908 0 1454900 -12.472908 -12.472908 0.0039538076 -0.029195728 0.026966692 0.014090459 -12.472908 0 1455000 -12.472908 -12.472908 0.032332457 0.044206389 0.038406254 0.014384728 -12.472908 0 1455100 -12.472908 -12.472908 0.00097054406 0.00086750169 0.002065589 -2.1458545e-05 -12.472908 0 1455200 -12.472908 -12.472908 2.9208971e-05 8.0483419e-05 0.00013763607 -0.00013049258 -12.472908 0 1455297 -12.472908 -12.472908 4.92562e-08 6.5280599e-07 -1.0279776e-06 5.2294018e-07 -12.472908 0 Loop time of 1.64123 on 1 procs for 711 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4728276971 -12.4729084183 -12.4729084183 Force two-norm initial, final = 0.0419956 1.25159e-08 Force max component initial, final = 0.0404243 3.37261e-09 Final line search alpha, max atom move = 0.5 1.6863e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 91.95 Neigh | 0.0056009 | 0.0056009 | 0.0056009 | 0.0 | 0.34 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 1.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.04 Other | | 0.1087 | | | 6.62 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1455297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455297 -12.471605 -12.471605 1.7385635 -1.2763844 1.1920666 5.3000083 -12.471605 0 1455300 -12.471607 -12.471607 1.3351055 0.78223785 0.28465351 2.9384251 -12.471607 0 1455400 -12.471625 -12.471625 0.0141402 -0.014246639 0.027340818 0.029326421 -12.471625 0 1455500 -12.471625 -12.471625 0.0056945746 0.0129641 0.00055279352 0.0035668301 -12.471625 0 1455600 -12.471625 -12.471625 0.0019716595 0.0012084216 0.0095664109 -0.0048598539 -12.471625 0 1455700 -12.471625 -12.471625 -0.0012008894 0.00020260543 -0.0020345116 -0.001770762 -12.471625 0 1455800 -12.471625 -12.471625 -5.5079146e-05 -0.00012523207 2.9789426e-05 -6.979479e-05 -12.471625 0 1455851 -12.471625 -12.471625 -3.5363567e-06 -2.6774941e-06 -2.431878e-06 -5.499698e-06 -12.471625 0 Loop time of 1.3566 on 1 procs for 554 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 = -12.4716052001 -12.4716245952 -12.4716245952 Force two-norm initial, final = 0.018718 2.42903e-08 Force max component initial, final = 0.0173886 1.80437e-08 Final line search alpha, max atom move = 1 1.80437e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 94.52 Neigh | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.20 Comm | 0.013132 | 0.013132 | 0.013132 | 0.0 | 0.97 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.04 Other | | 0.05775 | | | 4.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1455851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455851 -12.471396 -12.471396 0.35350976 -0.13463016 0.17146799 1.0236915 -12.471396 0 1455900 -12.471397 -12.471397 0.0029588696 0.00090178344 -0.0012806016 0.0092554269 -12.471397 0 1456000 -12.471397 -12.471397 0.0051088241 0.0038808143 0.007401161 0.004044497 -12.471397 0 1456100 -12.471397 -12.471397 3.6798082e-06 1.711168e-05 4.7704292e-06 -1.0842685e-05 -12.471397 0 1456134 -12.471397 -12.471397 -5.2682441e-06 -5.0687218e-06 -3.1822116e-06 -7.553799e-06 -12.471397 0 Loop time of 0.567816 on 1 procs for 283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4713963062 -12.4713969243 -12.4713969243 Force two-norm initial, final = 0.00349695 4.14591e-08 Force max component initial, final = 0.00335884 2.47848e-08 Final line search alpha, max atom move = 1 2.47848e-08 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53864 | 0.53864 | 0.53864 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067444 | 0.0067444 | 0.0067444 | 0.0 | 1.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.06 Other | | 0.02202 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1456134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456134 -12.472184 -12.472184 -1.3145576 0.6223272 -0.61460736 -3.9513926 -12.472184 0 1456200 -12.472193 -12.472193 -0.084997151 -0.1158923 -0.019584442 -0.11951471 -12.472193 0 1456300 -12.472194 -12.472194 0.0064180573 0.010183395 -0.0054759322 0.014546709 -12.472194 0 1456400 -12.472194 -12.472194 -0.00045350558 0.0017774235 0.0080484249 -0.011186365 -12.472194 0 1456500 -12.472194 -12.472194 0.00014195508 0.0019805734 -0.0015665034 1.1795285e-05 -12.472194 0 1456586 -12.472194 -12.472194 -6.0498478e-05 -0.00011219143 -0.0002651785 0.0001958745 -12.472194 0 Loop time of 0.947041 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4721841176 -12.4721935907 -12.4721935907 Force two-norm initial, final = 0.0135247 1.22227e-06 Force max component initial, final = 0.0129651 8.70047e-07 Final line search alpha, max atom move = 1 8.70047e-07 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89808 | 0.89808 | 0.89808 | 0.0 | 94.83 Neigh | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 1.18 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.03656 | | | 3.86 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1456586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456586 -12.473977 -12.473977 -3.2726152 1.2478892 -2.1834131 -8.8823217 -12.473977 0 1456600 -12.474017 -12.474017 0.019122944 0.30268942 0.18007587 -0.42539645 -12.474017 0 1456700 -12.474024 -12.474024 0.1660664 0.078290681 0.31466388 0.10524462 -12.474024 0 1456800 -12.474025 -12.474025 0.17263922 0.073546219 0.2565648 0.18780665 -12.474025 0 1456900 -12.474026 -12.474026 0.021211791 -0.04129758 0.08419482 0.020738131 -12.474026 0 1457000 -12.474026 -12.474026 -0.0083327352 -0.01313027 -0.015542046 0.0036741102 -12.474026 0 1457100 -12.474026 -12.474026 0.0032043436 0.0095507454 0.016099935 -0.01603765 -12.474026 0 1457200 -12.474026 -12.474026 0.00045485322 0.00025731152 -0.00084360604 0.0019508542 -12.474026 0 1457290 -12.474026 -12.474026 1.6324642e-06 -1.3553186e-05 -8.2572574e-06 2.6707836e-05 -12.474026 0 Loop time of 1.46826 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4739769384 -12.4740256925 -12.4740256925 Force two-norm initial, final = 0.0308334 1.35316e-07 Force max component initial, final = 0.0291427 8.76273e-08 Final line search alpha, max atom move = 0.5 4.38137e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 94.60 Neigh | 0.003917 | 0.003917 | 0.003917 | 0.0 | 0.27 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 1.19 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.05 Other | | 0.05704 | | | 3.88 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1457290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457290 -12.476772 -12.476772 -3.7993155 2.2195192 -1.2755324 -12.341933 -12.476772 0 1457300 -12.476854 -12.476854 4.0213676 2.2545904 8.8537583 0.95575413 -12.476854 0 1457400 -12.476872 -12.476872 -0.35397223 -0.26980616 0.007923406 -0.80003394 -12.476872 0 1457500 -12.476875 -12.476875 0.1031937 0.12581726 0.27929587 -0.095532039 -12.476875 0 1457600 -12.476875 -12.476875 0.038013692 -0.043969344 0.15007728 0.0079331427 -12.476875 0 1457700 -12.476876 -12.476876 -0.089681315 -0.076239645 -0.081226242 -0.11157806 -12.476876 0 1457800 -12.476876 -12.476876 -0.022356731 -0.027646521 -0.026872001 -0.012551672 -12.476876 0 1457900 -12.476876 -12.476876 -0.0038271847 -0.0064049312 -0.00591922 0.00084259719 -12.476876 0 1457996 -12.476876 -12.476876 6.3921516e-08 -2.6781285e-05 2.7401781e-05 -4.2873147e-07 -12.476876 0 Loop time of 1.47117 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.4767723779 -12.4768755381 -12.4768755381 Force two-norm initial, final = 0.0422158 2.29623e-07 Force max component initial, final = 0.0404882 8.98786e-08 Final line search alpha, max atom move = 0.5 4.49393e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.39 | 1.39 | 1.39 | 0.0 | 94.48 Neigh | 0.0060008 | 0.0060008 | 0.0060008 | 0.0 | 0.41 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 1.25 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.05588 | | | 3.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457996 -12.480538 -12.480538 -5.5571163 3.1358122 -3.2043298 -16.602831 -12.480538 0 1458000 -12.480604 -12.480604 -4.1994045 -1.4378372 12.983219 -24.143596 -12.480604 0 1458100 -12.48073 -12.48073 0.1358595 0.26480766 0.12586552 0.016905338 -12.48073 0 1458200 -12.48073 -12.48073 -0.055370895 -0.070902037 -0.010814774 -0.084395873 -12.48073 0 1458300 -12.48073 -12.48073 -0.014432952 -0.044733594 -0.032579188 0.034013926 -12.48073 0 1458400 -12.48073 -12.48073 0.014634006 0.050395624 -0.020229612 0.013736006 -12.48073 0 1458500 -12.48073 -12.48073 0.0028444626 0.0020399163 0.0085188426 -0.002025371 -12.48073 0 1458600 -12.48073 -12.48073 -0.00018329182 -0.00084578369 0.00032427128 -2.8363034e-05 -12.48073 0 1458700 -12.48073 -12.48073 1.3256058e-06 0.00022975954 -0.00021388963 -1.1893096e-05 -12.48073 0 1458707 -12.48073 -12.48073 3.1580922e-08 -2.3125776e-06 -1.2932181e-06 3.7005385e-06 -12.48073 0 Loop time of 1.48757 on 1 procs for 711 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4805378185 -12.4807302201 -12.4807302201 Force two-norm initial, final = 0.0575339 8.41115e-08 Force max component initial, final = 0.0544575 1.43536e-08 Final line search alpha, max atom move = 0.5 7.17679e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 93.61 Neigh | 0.0083587 | 0.0083587 | 0.0083587 | 0.0 | 0.56 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 2.06 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.05519 | | | 3.71 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1458707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458707 -12.485253 -12.485253 -6.1374015 4.7624898 -3.2292876 -19.945407 -12.485253 0 1458800 -12.485525 -12.485525 0.41992016 0.64548983 0.40592795 0.20834271 -12.485525 0 1458900 -12.485527 -12.485527 0.032266892 0.014080197 0.036629278 0.0460912 -12.485527 0 1459000 -12.485527 -12.485527 0.021117133 0.028603676 0.01415666 0.020591063 -12.485527 0 1459100 -12.485527 -12.485527 0.013893256 -0.0073432074 0.0012522299 0.047770744 -12.485527 0 1459200 -12.485527 -12.485527 0.017987071 0.01492532 0.023949952 0.015085942 -12.485527 0 1459300 -12.485527 -12.485527 0.0018169711 0.0061110806 0.0051847121 -0.0058448795 -12.485527 0 1459400 -12.485527 -12.485527 -0.0017363218 8.3298477e-05 -0.0015587536 -0.0037335105 -12.485527 0 1459500 -12.485527 -12.485527 0.00024888648 8.9649306e-05 0.00017537233 0.00048163779 -12.485527 0 1459600 -12.485527 -12.485527 -0.00046409208 -0.0011348575 -0.00015682508 -0.00010059367 -12.485527 0 1459700 -12.485527 -12.485527 0.00023998611 -7.5336934e-05 0.00046177471 0.00033352056 -12.485527 0 1459723 -12.485527 -12.485527 6.6863382e-05 -0.00013069001 0.00020781533 0.00012346482 -12.485527 0 Loop time of 2.16412 on 1 procs for 1016 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 = -12.4852534789 -12.4855268895 -12.4855268895 Force two-norm initial, final = 0.0694127 9.77202e-07 Force max component initial, final = 0.0654046 6.81317e-07 Final line search alpha, max atom move = 1 6.81317e-07 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.017 | 2.017 | 2.017 | 0.0 | 93.20 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 0.64 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 1.19 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Other | | 0.1063 | | | 4.91 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1459723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459723 -12.49064 -12.49064 -8.6925981 2.8165264 -4.4546355 -24.439685 -12.49064 0 1459800 -12.49102 -12.49102 -0.12688398 -0.077652938 -0.47513009 0.17213109 -12.49102 0 1459900 -12.491025 -12.491025 0.0084837482 0.00852985 -0.086031378 0.10295277 -12.491025 0 1460000 -12.491025 -12.491025 -0.068403372 -0.14461943 0.023340766 -0.083931451 -12.491025 0 1460100 -12.491026 -12.491026 0.056586631 -0.005325903 0.072873653 0.10221214 -12.491026 0 1460200 -12.491026 -12.491026 -0.010829223 -0.026689889 0.018254826 -0.024052606 -12.491026 0 1460300 -12.491026 -12.491026 0.0022841219 -0.016572511 0.015694989 0.0077298875 -12.491026 0 1460400 -12.491026 -12.491026 0.0019104782 -0.00955527 0.018282173 -0.0029954683 -12.491026 0 1460500 -12.491026 -12.491026 -0.016897646 -0.01430951 -0.021752351 -0.014631078 -12.491026 0 1460535 -12.491026 -12.491026 -1.0622804e-05 -7.6302156e-06 1.8924719e-05 -4.3162914e-05 -12.491026 0 Loop time of 1.79624 on 1 procs for 812 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4906401329 -12.4910258289 -12.4910258289 Force two-norm initial, final = 0.0834582 4.183e-07 Force max component initial, final = 0.0801215 1.41507e-07 Final line search alpha, max atom move = 0.5 7.07535e-08 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6986 | 1.6986 | 1.6986 | 0.0 | 94.57 Neigh | 0.010302 | 0.010302 | 0.010302 | 0.0 | 0.57 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 1.15 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.05 Other | | 0.06566 | | | 3.66 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1460535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460535 -12.496457 -12.496457 -8.3810665 4.4136479 -5.0588759 -24.497971 -12.496457 0 1460600 -12.496846 -12.496846 0.10248672 -0.24601046 -0.037709006 0.59117962 -12.496846 0 1460700 -12.496857 -12.496857 0.42428993 0.32339618 0.32766368 0.62180993 -12.496857 0 1460800 -12.496861 -12.496861 0.38474553 0.71722255 0.21102275 0.22599127 -12.496861 0 1460900 -12.496865 -12.496865 0.019988686 0.82214455 0.40410659 -1.1662851 -12.496865 0 1461000 -12.496865 -12.496865 -0.001408824 -0.0022639141 -0.008930005 0.0069674472 -12.496865 0 1461100 -12.496865 -12.496865 0.00054394531 0.00082813194 0.00040339757 0.00040030642 -12.496865 0 1461200 -12.496865 -12.496865 -1.7269206e-05 -2.1519885e-05 -1.6574091e-05 -1.371364e-05 -12.496865 0 1461282 -12.496865 -12.496865 5.3292347e-06 8.3506239e-06 -6.5067183e-07 8.2877522e-06 -12.496865 0 Loop time of 1.59875 on 1 procs for 747 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4964567918 -12.4968654003 -12.4968654003 Force two-norm initial, final = 0.0848374 7.15286e-08 Force max component initial, final = 0.0802848 2.7354e-08 Final line search alpha, max atom move = 1 2.7354e-08 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.507 | 1.507 | 1.507 | 0.0 | 94.26 Neigh | 0.0097494 | 0.0097494 | 0.0097494 | 0.0 | 0.61 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 1.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.05 Other | | 0.06181 | | | 3.87 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1461282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461282 -12.501993 -12.501993 -8.1567955 3.9589113 -5.4628546 -22.966443 -12.501993 0 1461300 -12.502307 -12.502307 6.9783661 7.6665565 8.7836323 4.4849094 -12.502307 0 1461400 -12.502352 -12.502352 -0.18701454 -0.63549029 0.040801413 0.033645253 -12.502352 0 1461500 -12.502355 -12.502355 -0.058522883 -0.19309731 0.23740152 -0.21987286 -12.502355 0 1461600 -12.502356 -12.502356 -0.099749606 -0.2315962 0.098540985 -0.16619361 -12.502356 0 1461700 -12.502357 -12.502357 -0.0024024848 -0.031368631 -0.02320781 0.047368987 -12.502357 0 1461800 -12.502357 -12.502357 -0.0068597455 -0.017649949 -0.02418797 0.021258682 -12.502357 0 1461900 -12.502357 -12.502357 -0.0013254755 -0.0022622819 -0.0020213355 0.00030719091 -12.502357 0 1461989 -12.502357 -12.502357 4.1551966e-05 4.0742076e-05 4.4163505e-05 3.9750315e-05 -12.502357 0 Loop time of 1.47036 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5019933528 -12.5023569026 -12.5023569026 Force two-norm initial, final = 0.0799363 4.86563e-07 Force max component initial, final = 0.0752409 1.44654e-07 Final line search alpha, max atom move = 0.5 7.23271e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3837 | 1.3837 | 1.3837 | 0.0 | 94.11 Neigh | 0.01064 | 0.01064 | 0.01064 | 0.0 | 0.72 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 1.24 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.05694 | | | 3.87 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461989 -12.506331 -12.506331 -5.9660827 5.1425552 -5.5062419 -17.534561 -12.506331 0 1462000 -12.506506 -12.506506 -4.1698959 -4.8117756 -4.2705914 -3.4273207 -12.506506 0 1462100 -12.506549 -12.506549 -0.0020466864 -0.020799457 -0.0052063264 0.019865724 -12.506549 0 1462200 -12.506549 -12.506549 0.031926478 -0.0021728208 0.082807298 0.015144958 -12.506549 0 1462300 -12.506549 -12.506549 0.0008723143 -0.0069588626 0.0036174567 0.0059583488 -12.506549 0 1462400 -12.506549 -12.506549 7.8252716e-05 -2.6883358e-05 1.6298534e-05 0.00024534297 -12.506549 0 1462500 -12.506549 -12.506549 3.4714056e-05 0.0002434779 0.00016033732 -0.00029967305 -12.506549 0 1462530 -12.506549 -12.506549 0.00012782789 0.0001274623 9.9972914e-05 0.00015604846 -12.506549 0 Loop time of 1.12996 on 1 procs for 541 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 = -12.5063305176 -12.506549306 -12.506549306 Force two-norm initial, final = 0.0636365 7.71222e-07 Force max component initial, final = 0.0574276 5.11102e-07 Final line search alpha, max atom move = 1 5.11102e-07 Iterations, force evaluations = 541 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 94.35 Neigh | 0.006237 | 0.006237 | 0.006237 | 0.0 | 0.55 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 1.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.04 Other | | 0.04335 | | | 3.84 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1462530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462530 -12.508259 -12.508259 -2.5123604 5.2280742 -5.0373081 -7.7278471 -12.508259 0 1462600 -12.508304 -12.508304 -0.33743129 -0.011451681 -0.25553784 -0.74530434 -12.508304 0 1462700 -12.508305 -12.508305 0.014735236 0.017900637 -0.015678863 0.041983934 -12.508305 0 1462800 -12.508305 -12.508305 -0.0027874908 -0.0020460763 0.0056700536 -0.01198645 -12.508305 0 1462900 -12.508305 -12.508305 0.00571856 0.0077287584 0.0013743703 0.0080525512 -12.508305 0 1463000 -12.508305 -12.508305 5.5014313e-05 0.012752933 -0.0005680381 -0.012019852 -12.508305 0 1463100 -12.508305 -12.508305 -0.00014544496 -0.00015814912 -0.00019626665 -8.1919104e-05 -12.508305 0 1463109 -12.508305 -12.508305 9.5272925e-05 0.00013235643 8.0194228e-05 7.3268121e-05 -12.508305 0 Loop time of 1.19528 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5082593747 -12.5083051691 -12.5083051691 Force two-norm initial, final = 0.0351237 6.28835e-07 Force max component initial, final = 0.0253034 4.33258e-07 Final line search alpha, max atom move = 1 4.33258e-07 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 94.67 Neigh | 0.002414 | 0.002414 | 0.002414 | 0.0 | 0.20 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 1.19 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.04644 | | | 3.89 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1463109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463109 -12.506855 -12.506855 2.3013038 5.0993635 -4.2472881 6.051836 -12.506855 0 1463200 -12.50688 -12.50688 0.010074856 -0.0078105637 0.010388805 0.027646326 -12.50688 0 1463300 -12.50688 -12.50688 -0.008511096 -0.024865426 0.016426437 -0.017094299 -12.50688 0 1463400 -12.50688 -12.50688 0.016537817 0.014323077 0.010462331 0.024828042 -12.50688 0 1463500 -12.50688 -12.50688 0.0072116081 0.010247301 0.0057148936 0.0056726293 -12.50688 0 1463600 -12.50688 -12.50688 -0.0039943242 -0.0023539733 -0.003916472 -0.0057125272 -12.50688 0 1463700 -12.50688 -12.50688 0.002494631 9.729292e-05 0.0041393296 0.0032472706 -12.50688 0 1463800 -12.50688 -12.50688 -0.00073949843 -0.0016692419 0.001493332 -0.0020425855 -12.50688 0 1463900 -12.50688 -12.50688 0.002131874 0.0024481433 0.0014861016 0.0024613771 -12.50688 0 1464000 -12.50688 -12.50688 -0.0002672893 3.3858473e-05 -0.00023305532 -0.00060267106 -12.50688 0 1464100 -12.50688 -12.50688 -2.5245381e-07 -6.5320121e-06 -2.2769341e-05 2.8543992e-05 -12.50688 0 1464200 -12.50688 -12.50688 -1.4051077e-07 -3.0939695e-07 9.5746431e-07 -1.0695997e-06 -12.50688 0 1464235 -12.50688 -12.50688 2.6947145e-06 1.1699436e-06 2.6667864e-06 4.2474135e-06 -12.50688 0 Loop time of 2.50532 on 1 procs for 1126 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5068553407 -12.5068800878 -12.5068800878 Force two-norm initial, final = 0.0297003 1.69398e-08 Force max component initial, final = 0.0198134 1.39057e-08 Final line search alpha, max atom move = 1 1.39057e-08 Iterations, force evaluations = 1126 2249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3667 | 2.3667 | 2.3667 | 0.0 | 94.47 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.03 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 1.09 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.05 Other | | 0.1092 | | | 4.36 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1464235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464235 -12.501997 -12.501997 7.8551019 3.1277629 -1.5738766 22.011419 -12.501997 0 1464300 -12.502274 -12.502274 -0.76301957 0.88178916 -0.055086939 -3.1157609 -12.502274 0 1464400 -12.502278 -12.502278 0.032443217 0.04170745 0.091116558 -0.035494359 -12.502278 0 1464500 -12.502279 -12.502279 -0.023332255 -0.021882357 -0.041130025 -0.0069843825 -12.502279 0 1464600 -12.502279 -12.502279 0.00030474382 0.00038747675 -0.00055589607 0.0010826508 -12.502279 0 1464700 -12.502279 -12.502279 -0.00048899788 -0.0024479465 -0.0016425999 0.0026235528 -12.502279 0 1464800 -12.502279 -12.502279 -8.8577043e-05 -0.00042938399 -0.00014090929 0.00030456215 -12.502279 0 1464900 -12.502279 -12.502279 -1.1427932e-05 -1.2025753e-05 -1.6899887e-05 -5.3581546e-06 -12.502279 0 1464993 -12.502279 -12.502279 -3.4919081e-07 3.2447794e-07 -1.8272986e-06 4.5524824e-07 -12.502279 0 Loop time of 1.82683 on 1 procs for 758 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 = -12.5019965968 -12.5022785091 -12.5022785091 Force two-norm initial, final = 0.0744404 7.36424e-09 Force max component initial, final = 0.0720699 5.98467e-09 Final line search alpha, max atom move = 1 5.98467e-09 Iterations, force evaluations = 758 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7141 | 1.7141 | 1.7141 | 0.0 | 93.83 Neigh | 0.010857 | 0.010857 | 0.010857 | 0.0 | 0.59 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 1.03 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.04 Other | | 0.08213 | | | 4.50 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1464993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464993 -12.494581 -12.494581 11.784465 2.4940781 -1.1256683 33.984985 -12.494581 0 1465000 -12.495033 -12.495033 1.5815685 0.461783 -0.38001077 4.6629332 -12.495033 0 1465100 -12.495236 -12.495236 0.17596036 0.21048621 0.14604243 0.17135244 -12.495236 0 1465200 -12.495242 -12.495242 0.014587234 0.063534853 0.023324931 -0.043098081 -12.495242 0 1465300 -12.495242 -12.495242 0.023290252 0.143741 -0.08079839 0.0069281411 -12.495242 0 1465400 -12.495242 -12.495242 0.004315164 -0.002171561 0.025562577 -0.010445524 -12.495242 0 1465500 -12.495242 -12.495242 0.00013756718 -0.0016435998 -0.0005250582 0.0025813595 -12.495242 0 1465600 -12.495242 -12.495242 -0.0019138753 0.0034335559 -0.0014747662 -0.0077004156 -12.495242 0 1465700 -12.495242 -12.495242 0.00060797625 0.00063347783 0.00058987568 0.00060057525 -12.495242 0 1465781 -12.495242 -12.495242 0.00017797159 0.00020353233 0.00010375897 0.00022662347 -12.495242 0 Loop time of 1.56657 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4945814192 -12.4952421834 -12.4952421834 Force two-norm initial, final = 0.114045 1.05553e-06 Force max component initial, final = 0.111303 7.42143e-07 Final line search alpha, max atom move = 1 7.42143e-07 Iterations, force evaluations = 788 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 94.01 Neigh | 0.014201 | 0.014201 | 0.014201 | 0.0 | 0.91 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 1.23 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Other | | 0.05936 | | | 3.79 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1465781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465781 -12.485952 -12.485952 14.617768 1.7708893 0.069622425 42.012791 -12.485952 0 1465800 -12.48683 -12.48683 3.2491105 4.526744 3.8695307 1.3510568 -12.48683 0 1465900 -12.486916 -12.486916 -0.16019043 -0.11352565 -0.20676076 -0.16028487 -12.486916 0 1466000 -12.486917 -12.486917 -0.028681928 0.03872995 -0.01070178 -0.11407395 -12.486917 0 1466100 -12.486917 -12.486917 0.029747678 -6.4426416e-05 0.065073778 0.024233683 -12.486917 0 1466200 -12.486917 -12.486917 4.852226e-05 0.028084025 -0.020368201 -0.0075702576 -12.486917 0 1466300 -12.486917 -12.486917 0.014274935 0.011920801 -0.0022749088 0.033178912 -12.486917 0 1466400 -12.486917 -12.486917 -0.0036804215 -0.019777706 0.013684122 -0.0049476804 -12.486917 0 1466500 -12.486917 -12.486917 0.0025872016 -0.012779867 0.013583716 0.0069577549 -12.486917 0 1466600 -12.486917 -12.486917 -0.0011300778 -0.00044141566 -0.0020258567 -0.00092296108 -12.486917 0 1466654 -12.486917 -12.486917 0.00084402721 0.00099961192 0.00090989366 0.00062257604 -12.486917 0 Loop time of 2.14113 on 1 procs for 873 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4859522217 -12.4869167656 -12.4869167656 Force two-norm initial, final = 0.140649 5.30374e-06 Force max component initial, final = 0.137647 3.27699e-06 Final line search alpha, max atom move = 1 3.27699e-06 Iterations, force evaluations = 873 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0284 | 2.0284 | 2.0284 | 0.0 | 94.73 Neigh | 0.021486 | 0.021486 | 0.021486 | 0.0 | 1.00 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 1.01 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.04 Other | | 0.0686 | | | 3.20 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1466654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466654 -12.477269 -12.477269 14.978224 -0.43878138 0.6883242 44.685129 -12.477269 0 1466700 -12.47829 -12.47829 -1.0792344 -5.1200357 3.5327577 -1.6504252 -12.47829 0 1466800 -12.478328 -12.478328 0.00079649181 -0.0020546938 -0.02578186 0.030226029 -12.478328 0 1466900 -12.478328 -12.478328 0.01873767 0.084262899 -0.093571752 0.065521863 -12.478328 0 1467000 -12.478328 -12.478328 -0.02129367 -0.0005981775 -0.036674975 -0.026607858 -12.478328 0 1467100 -12.478328 -12.478328 -0.0017010122 -0.001810188 -0.0020821073 -0.0012107413 -12.478328 0 1467200 -12.478328 -12.478328 -0.0010677235 -0.0031003811 0.0010823658 -0.0011851551 -12.478328 0 1467282 -12.478328 -12.478328 0.0001884508 0.00082504593 -0.00093339794 0.0006737044 -12.478328 0 Loop time of 1.4176 on 1 procs for 628 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.477268752 -12.4783278821 -12.4783278821 Force two-norm initial, final = 0.149477 4.84294e-06 Force max component initial, final = 0.146475 3.06104e-06 Final line search alpha, max atom move = 1 3.06104e-06 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 94.70 Neigh | 0.0090251 | 0.0090251 | 0.0090251 | 0.0 | 0.64 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 1.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.05 Other | | 0.04957 | | | 3.50 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1467282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467282 -12.469177 -12.469177 15.078624 -0.25177924 1.570516 43.917135 -12.469177 0 1467300 -12.470075 -12.470075 -6.340996 -2.7140041 -12.755317 -3.5536669 -12.470075 0 1467400 -12.470183 -12.470183 0.43783141 0.39096157 0.32069828 0.60183439 -12.470183 0 1467500 -12.470184 -12.470184 0.041335209 0.080650554 -0.07694701 0.12030208 -12.470184 0 1467600 -12.470184 -12.470184 0.004538847 0.0013267326 0.0069163816 0.0053734267 -12.470184 0 1467700 -12.470184 -12.470184 0.0024971651 0.0023802261 0.0012295561 0.0038817131 -12.470184 0 1467705 -12.470184 -12.470184 -0.00085525535 -0.00083299045 -0.000972167 -0.0007606086 -12.470184 0 Loop time of 1.06103 on 1 procs for 423 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4691773495 -12.4701836434 -12.4701836434 Force two-norm initial, final = 0.146967 5.11475e-06 Force max component initial, final = 0.144032 3.18988e-06 Final line search alpha, max atom move = 1 3.18988e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95542 | 0.95542 | 0.95542 | 0.0 | 90.05 Neigh | 0.044823 | 0.044823 | 0.044823 | 0.0 | 4.22 Comm | 0.011125 | 0.011125 | 0.011125 | 0.0 | 1.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.04 Other | | 0.04914 | | | 4.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1467705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467705 -12.462001 -12.462001 13.401681 -2.254862 1.4513856 41.00852 -12.462001 0 1467800 -12.462844 -12.462844 -0.89806025 -0.93777239 -1.2939113 -0.46249702 -12.462844 0 1467900 -12.462855 -12.462855 0.0010154138 -0.045166388 0.054686038 -0.0064734083 -12.462855 0 1468000 -12.462855 -12.462855 -0.0061758703 0.015556386 0.03355882 -0.067642818 -12.462855 0 1468100 -12.462856 -12.462856 0.032747269 0.055097609 0.082787864 -0.039643665 -12.462856 0 1468200 -12.462856 -12.462856 -0.0068097414 0.015815348 0.0027574106 -0.039001982 -12.462856 0 1468300 -12.462856 -12.462856 -0.0013468987 -0.0010408947 -0.00050833407 -0.0024914674 -12.462856 0 1468400 -12.462856 -12.462856 -6.106642e-05 -6.0807775e-05 -6.5445258e-05 -5.6946228e-05 -12.462856 0 1468411 -12.462856 -12.462856 -6.344783e-07 -1.4759374e-07 -9.0442984e-07 -8.5141132e-07 -12.462856 0 Loop time of 1.6495 on 1 procs for 706 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4620009954 -12.4628555153 -12.4628555153 Force two-norm initial, final = 0.137338 1.34973e-07 Force max component initial, final = 0.134566 3.02061e-08 Final line search alpha, max atom move = 0.5 1.5103e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5313 | 1.5313 | 1.5313 | 0.0 | 92.83 Neigh | 0.01061 | 0.01061 | 0.01061 | 0.0 | 0.64 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 1.10 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.04 Other | | 0.08868 | | | 5.38 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1468411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468411 -12.455883 -12.455883 11.336064 -2.3068757 1.0007245 35.314343 -12.455883 0 1468500 -12.45651 -12.45651 -0.12770712 -1.5955182 1.1290774 0.083319465 -12.45651 0 1468600 -12.456528 -12.456528 -0.18471086 -1.0884067 0.58146675 -0.04719268 -12.456528 0 1468700 -12.456532 -12.456532 -0.13294013 -0.33940819 -0.22441867 0.16500648 -12.456532 0 1468800 -12.456533 -12.456533 0.0085059717 0.061559388 0.20307152 -0.239113 -12.456533 0 1468900 -12.456534 -12.456534 -0.013002792 -0.011876668 0.0025269131 -0.02965862 -12.456534 0 1469000 -12.456534 -12.456534 0.005025591 -0.012523889 0.039377932 -0.01177727 -12.456534 0 1469100 -12.456534 -12.456534 0.012154471 -0.0047649735 0.031545594 0.0096827921 -12.456534 0 1469200 -12.456534 -12.456534 0.0020922528 0.0020180348 0.0062115911 -0.0019528676 -12.456534 0 1469300 -12.456534 -12.456534 -0.0016125396 0.0004782516 -0.0035107301 -0.0018051403 -12.456534 0 1469400 -12.456534 -12.456534 -0.0001428559 0.00018600735 -0.00045189765 -0.00016267739 -12.456534 0 1469500 -12.456534 -12.456534 -1.5190358e-05 -2.8845841e-05 -7.3939911e-05 5.7214676e-05 -12.456534 0 1469600 -12.456534 -12.456534 -6.874126e-07 -8.1819609e-07 -6.07123e-07 -6.3691872e-07 -12.456534 0 1469700 -12.456534 -12.456534 9.7319834e-07 7.0237627e-07 1.3374765e-06 8.7974222e-07 -12.456534 0 1469800 -12.456534 -12.456534 -1.6329699e-07 -2.0040752e-07 -8.5651547e-08 -2.0383191e-07 -12.456534 0 1469839 -12.456534 -12.456534 -8.3458926e-09 -1.5516605e-08 -1.5053629e-08 5.5325567e-09 -12.456534 0 Loop time of 3.0987 on 1 procs for 1428 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 = -12.4558831672 -12.4565336611 -12.4565336611 Force two-norm initial, final = 0.118395 7.33532e-11 Force max component initial, final = 0.115939 5.09678e-11 Final line search alpha, max atom move = 1 5.09678e-11 Iterations, force evaluations = 1428 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9333 | 2.9333 | 2.9333 | 0.0 | 94.66 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 0.37 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 1.16 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.05 Other | | 0.1165 | | | 3.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1469839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469839 -12.450734 -12.450734 9.5431865 -2.2723159 0.89002165 30.011854 -12.450734 0 1469900 -12.45119 -12.45119 0.10849857 -0.036773295 -0.20042735 0.56269636 -12.45119 0 1470000 -12.451206 -12.451206 0.034674777 0.012679937 0.2771449 -0.18580051 -12.451206 0 1470100 -12.451207 -12.451207 -0.049222068 -0.12448728 0.0027328269 -0.025911748 -12.451207 0 1470200 -12.451207 -12.451207 0.023382386 0.056315759 0.042948205 -0.029116805 -12.451207 0 1470300 -12.451207 -12.451207 0.0015736978 -0.0032162361 0.002656995 0.0052803345 -12.451207 0 1470400 -12.451207 -12.451207 -0.00082264853 -0.0012013132 -0.0011286217 -0.00013801061 -12.451207 0 1470500 -12.451207 -12.451207 -0.00030240858 -0.0005160013 0.00012112061 -0.00051234505 -12.451207 0 1470600 -12.451207 -12.451207 8.067695e-05 0.00012470197 3.4682272e-05 8.2646604e-05 -12.451207 0 1470664 -12.451207 -12.451207 -0.00016995748 -0.00016257634 -0.00017336368 -0.00017393241 -12.451207 0 Loop time of 1.85544 on 1 procs for 825 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 = -12.4507339822 -12.451206915 -12.451206915 Force two-norm initial, final = 0.100695 9.68407e-07 Force max component initial, final = 0.0985744 5.7128e-07 Final line search alpha, max atom move = 1 5.7128e-07 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7495 | 1.7495 | 1.7495 | 0.0 | 94.29 Neigh | 0.014373 | 0.014373 | 0.014373 | 0.0 | 0.77 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 1.16 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.04 Other | | 0.06906 | | | 3.72 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1470664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470664 -12.446574 -12.446574 7.047209 -2.6245937 0.28628276 23.479938 -12.446574 0 1470700 -12.446856 -12.446856 -0.066333711 0.23439534 -0.3145013 -0.11889517 -12.446856 0 1470800 -12.446878 -12.446878 -0.4218361 -0.33251568 -0.599758 -0.33323463 -12.446878 0 1470900 -12.446878 -12.446878 -0.061472237 -0.098572707 0.018756731 -0.10460073 -12.446878 0 1471000 -12.446879 -12.446879 1.9420744e-05 -0.039215439 0.07865933 -0.039385628 -12.446879 0 1471100 -12.446879 -12.446879 0.0033564969 0.011493548 0.008620422 -0.010044479 -12.446879 0 1471200 -12.446879 -12.446879 -0.0058927572 -0.0060845387 -0.0085399279 -0.0030538049 -12.446879 0 1471285 -12.446879 -12.446879 0.00081209965 0.00022001602 0.00073643601 0.0014798469 -12.446879 0 Loop time of 1.37844 on 1 procs for 621 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 = -12.4465744143 -12.4468787139 -12.4468787139 Force two-norm initial, final = 0.0790987 5.5191e-06 Force max component initial, final = 0.0771501 4.8624e-06 Final line search alpha, max atom move = 1 4.8624e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2946 | 1.2946 | 1.2946 | 0.0 | 93.92 Neigh | 0.0079486 | 0.0079486 | 0.0079486 | 0.0 | 0.58 Comm | 0.01593 | 0.01593 | 0.01593 | 0.0 | 1.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.04 Other | | 0.05925 | | | 4.30 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1471285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471285 -12.443355 -12.443355 5.9625749 -1.7106244 0.55914844 19.039201 -12.443355 0 1471300 -12.443516 -12.443516 -2.432229 -8.5032957 -0.11449993 1.3211087 -12.443516 0 1471400 -12.44355 -12.44355 0.28642726 0.51647814 -0.2403731 0.58317675 -12.44355 0 1471500 -12.44355 -12.44355 -0.047314616 -0.035976483 -0.035832762 -0.070134603 -12.44355 0 1471600 -12.44355 -12.44355 0.011797466 0.011576291 0.0094054727 0.014410634 -12.44355 0 1471700 -12.44355 -12.44355 -0.0014149931 -0.0077607913 -0.0066342509 0.010150063 -12.44355 0 1471800 -12.44355 -12.44355 -0.011932012 0.0023676324 -0.020298005 -0.017865664 -12.44355 0 1471900 -12.44355 -12.44355 0.0035882571 0.0017255379 0.005973782 0.0030654514 -12.44355 0 1472000 -12.44355 -12.44355 0.0028418625 0.0019861973 0.003516113 0.003023277 -12.44355 0 1472100 -12.44355 -12.44355 0.00066676292 0.0014986556 -0.00018388397 0.00068551715 -12.44355 0 1472200 -12.44355 -12.44355 1.6421996e-05 -3.3681059e-05 -2.5607573e-05 0.00010855462 -12.44355 0 1472300 -12.44355 -12.44355 -2.0281158e-05 -7.0400687e-05 2.8714935e-05 -1.9157721e-05 -12.44355 0 1472340 -12.44355 -12.44355 2.618879e-06 2.2378545e-05 -1.3553593e-05 -9.6831522e-07 -12.44355 0 Loop time of 2.56273 on 1 procs for 1055 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4433554643 -12.4435501053 -12.4435501053 Force two-norm initial, final = 0.0639586 1.18424e-07 Force max component initial, final = 0.0625775 7.35737e-08 Final line search alpha, max atom move = 0.5 3.67868e-08 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4154 | 2.4154 | 2.4154 | 0.0 | 94.25 Neigh | 0.0090861 | 0.0090861 | 0.0090861 | 0.0 | 0.35 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 1.00 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.04 Other | | 0.1112 | | | 4.34 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1472340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472340 -12.441054 -12.441054 4.2620633 -1.2800402 0.39496064 13.671269 -12.441054 0 1472400 -12.441154 -12.441154 -0.90368571 -1.4943366 -1.1251759 -0.091544637 -12.441154 0 1472500 -12.441156 -12.441156 -0.018135698 -0.036476077 0.026173409 -0.044104428 -12.441156 0 1472600 -12.441156 -12.441156 -0.0095566418 0.017275401 -0.045596959 -0.00034836766 -12.441156 0 1472700 -12.441156 -12.441156 0.00073050466 -0.015555686 0.011520292 0.0062269075 -12.441156 0 1472800 -12.441156 -12.441156 -0.00010870708 -0.00021978126 -5.1366471e-05 -5.4973523e-05 -12.441156 0 1472900 -12.441156 -12.441156 9.6468345e-06 8.7520686e-05 -9.7915e-06 -4.8788683e-05 -12.441156 0 1472930 -12.441156 -12.441156 4.2854808e-06 -4.9990433e-06 3.812411e-06 1.4043075e-05 -12.441156 0 Loop time of 1.3515 on 1 procs for 590 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 = -12.4410543752 -12.4411562488 -12.4411562488 Force two-norm initial, final = 0.0459429 5.10282e-08 Force max component initial, final = 0.0449458 4.61683e-08 Final line search alpha, max atom move = 1 4.61683e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 94.73 Neigh | 0.006423 | 0.006423 | 0.006423 | 0.0 | 0.48 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 1.12 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.04 Other | | 0.049 | | | 3.63 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472930 -12.439627 -12.439627 2.6310847 -0.80469419 0.23421195 8.4637364 -12.439627 0 1473000 -12.439664 -12.439664 -0.5562409 -0.80255107 -0.27796441 -0.58820721 -12.439664 0 1473100 -12.439666 -12.439666 0.15777219 0.26048819 0.063259612 0.14956875 -12.439666 0 1473200 -12.439667 -12.439667 -0.0059922677 -0.052449013 0.1098997 -0.07542749 -12.439667 0 1473300 -12.439667 -12.439667 -0.013117653 -0.012871467 -0.0093112509 -0.01717024 -12.439667 0 1473400 -12.439667 -12.439667 0.020243253 0.039315275 0.030142997 -0.0087285136 -12.439667 0 1473500 -12.439667 -12.439667 0.0019312073 -0.0021760882 -0.00010711671 0.0080768269 -12.439667 0 1473600 -12.439667 -12.439667 -0.0027233669 -0.0024915764 -0.0028824813 -0.0027960429 -12.439667 0 1473682 -12.439667 -12.439667 -6.920423e-05 -6.5777774e-05 -7.6010548e-05 -6.5824367e-05 -12.439667 0 Loop time of 1.65512 on 1 procs for 752 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4396270536 -12.4396667388 -12.4396667388 Force two-norm initial, final = 0.0284468 4.84853e-07 Force max component initial, final = 0.0278307 2.49967e-07 Final line search alpha, max atom move = 0.5 1.24984e-07 Iterations, force evaluations = 752 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 94.13 Neigh | 0.0026 | 0.0026 | 0.0026 | 0.0 | 0.16 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 1.11 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.04 Other | | 0.07529 | | | 4.55 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473682 -12.439054 -12.439054 1.0612432 -0.31187994 0.077899773 3.4177098 -12.439054 0 1473700 -12.43906 -12.43906 0.0753487 0.0095696929 0.78724573 -0.57076933 -12.43906 0 1473800 -12.43906 -12.43906 0.013539838 0.14197617 0.033409614 -0.13476627 -12.43906 0 1473900 -12.43906 -12.43906 -0.013720683 -0.016859629 -0.018482381 -0.0058200383 -12.43906 0 1474000 -12.439061 -12.439061 0.0024073771 -0.00024594539 0.0005551145 0.0069129621 -12.439061 0 1474100 -12.439061 -12.439061 -0.0018414914 -0.0028124718 -0.0012331061 -0.0014788963 -12.439061 0 1474200 -12.439061 -12.439061 -2.3808669e-05 -3.3697929e-05 -2.9645545e-05 -8.0825328e-06 -12.439061 0 1474300 -12.439061 -12.439061 -5.1141451e-06 -8.6485039e-06 -2.0838833e-06 -4.6100482e-06 -12.439061 0 1474400 -12.439061 -12.439061 -6.7301943e-09 1.5208834e-09 -5.4312222e-09 -1.6280244e-08 -12.439061 0 1474428 -12.439061 -12.439061 -1.053958e-08 -1.3828914e-08 -1.7527599e-08 -2.6222638e-10 -12.439061 0 Loop time of 1.56367 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 = -12.4390539145 -12.4390605025 -12.4390605025 Force two-norm initial, final = 0.0114823 7.57016e-11 Force max component initial, final = 0.0112395 5.76442e-11 Final line search alpha, max atom move = 1 5.76442e-11 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 94.76 Neigh | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.11 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 1.17 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.06101 | | | 3.90 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1474428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474428 -12.439327 -12.439327 -0.45907777 0.17697359 -0.073525637 -1.4806813 -12.439327 0 1474500 -12.439328 -12.439328 0.0099612201 0.0062379137 0.010822154 0.012823593 -12.439328 0 1474600 -12.439328 -12.439328 -0.0042963218 -0.0022368947 -0.0058300792 -0.0048219916 -12.439328 0 1474700 -12.439328 -12.439328 0.00034039334 8.6836321e-05 0.00030751458 0.00062682912 -12.439328 0 1474788 -12.439328 -12.439328 2.3818672e-09 -3.9232576e-07 -1.5811299e-07 5.5758435e-07 -12.439328 0 Loop time of 0.905104 on 1 procs for 360 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4393271693 -12.4393284222 -12.4393284222 Force two-norm initial, final = 0.00499272 3.10588e-09 Force max component initial, final = 0.00486963 1.83377e-09 Final line search alpha, max atom move = 0.5 9.16885e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85359 | 0.85359 | 0.85359 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 2.37 Output | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.00 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.04 Other | | 0.02961 | | | 3.27 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474788 -12.440451 -12.440451 -1.943012 0.6431958 -0.22069143 -6.2515402 -12.440451 0 1474800 -12.44047 -12.44047 -0.22498451 0.32940053 -0.63964979 -0.36470427 -12.44047 0 1474900 -12.440474 -12.440474 0.0030928144 0.0040520933 -0.00098625567 0.0062126055 -12.440474 0 1475000 -12.440474 -12.440474 -0.00032565379 -0.00038447227 -0.00037897406 -0.00021351505 -12.440474 0 1475082 -12.440474 -12.440474 -0.00038214584 -0.0004249319 -0.00042784 -0.00029366561 -12.440474 0 Loop time of 0.614121 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4404514224 -12.4404742394 -12.4404742394 Force two-norm initial, final = 0.0210318 2.21697e-06 Force max component initial, final = 0.0205595 1.40692e-06 Final line search alpha, max atom move = 1 1.40692e-06 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57852 | 0.57852 | 0.57852 | 0.0 | 94.20 Neigh | 0.0038819 | 0.0038819 | 0.0038819 | 0.0 | 0.63 Comm | 0.0075357 | 0.0075357 | 0.0075357 | 0.0 | 1.23 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.05 Other | | 0.02384 | | | 3.88 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1475082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475082 -12.442443 -12.442443 -3.4026353 1.0690191 -0.36412643 -10.912799 -12.442443 0 1475100 -12.442504 -12.442504 0.03303419 -0.0041583394 -0.48739677 0.59065768 -12.442504 0 1475200 -12.442514 -12.442514 -0.11020725 0.1563092 -0.54116487 0.05423393 -12.442514 0 1475300 -12.442514 -12.442514 0.020192154 0.049161166 0.0019200991 0.0094951963 -12.442514 0 1475400 -12.442514 -12.442514 -0.0010275383 0.012263063 -0.004880207 -0.010465471 -12.442514 0 1475500 -12.442514 -12.442514 -0.0001325206 -5.9189626e-05 -0.00010577364 -0.00023259851 -12.442514 0 1475600 -12.442514 -12.442514 1.7380075e-05 4.6361137e-05 1.4412078e-05 -8.6329894e-06 -12.442514 0 1475700 -12.442514 -12.442514 7.7571874e-08 -8.2770943e-08 7.8295302e-08 2.3719126e-07 -12.442514 0 1475747 -12.442514 -12.442514 2.1363501e-09 4.3792459e-09 6.9788955e-10 1.3319148e-09 -12.442514 0 Loop time of 1.58567 on 1 procs for 665 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 = -12.4424432389 -12.4425141589 -12.4425141589 Force two-norm initial, final = 0.0366935 2.21788e-11 Force max component initial, final = 0.0358857 1.43982e-11 Final line search alpha, max atom move = 1 1.43982e-11 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 95.20 Neigh | 0.0060539 | 0.0060539 | 0.0060539 | 0.0 | 0.38 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 1.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.04 Other | | 0.05211 | | | 3.29 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1475747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475747 -12.445329 -12.445329 -4.8452435 1.4375023 -0.50170401 -15.471529 -12.445329 0 1475800 -12.445468 -12.445468 0.054357276 -0.10259798 0.23513903 0.030530778 -12.445468 0 1475900 -12.445474 -12.445474 -0.031706844 -0.44457326 0.38387569 -0.034422961 -12.445474 0 1476000 -12.445474 -12.445474 -0.01805447 0.098016562 -0.19106761 0.038887635 -12.445474 0 1476100 -12.445475 -12.445475 -0.040106047 0.21497795 -0.10601863 -0.22927746 -12.445475 0 1476200 -12.445475 -12.445475 -0.028365947 -0.012657859 -0.03146428 -0.040975703 -12.445475 0 1476300 -12.445475 -12.445475 -0.0014402034 0.0065580326 0.0053922884 -0.016270931 -12.445475 0 1476400 -12.445475 -12.445475 -0.0036241947 -0.0018121427 -0.0051428406 -0.0039176008 -12.445475 0 1476500 -12.445475 -12.445475 0.00023533559 0.00022268545 3.6492271e-05 0.00044682906 -12.445475 0 1476600 -12.445475 -12.445475 0.00010901838 8.3012947e-05 0.00018529801 5.8744177e-05 -12.445475 0 1476700 -12.445475 -12.445475 1.8978192e-10 2.6145636e-09 5.8025103e-10 -2.6254689e-09 -12.445475 0 1476800 -12.445475 -12.445475 3.8337787e-10 4.4284562e-10 5.6908141e-10 1.382066e-10 -12.445475 0 1476845 -12.445475 -12.445475 4.7664609e-11 -6.0944805e-11 1.2327502e-12 2.0270588e-10 -12.445475 0 Loop time of 2.36951 on 1 procs for 1098 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 = -12.4453294606 -12.4454749737 -12.4454749737 Force two-norm initial, final = 0.0519953 7.91235e-13 Force max component initial, final = 0.0508685 6.66472e-13 Final line search alpha, max atom move = 1 6.66472e-13 Iterations, force evaluations = 1098 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2485 | 2.2485 | 2.2485 | 0.0 | 94.89 Neigh | 0.004488 | 0.004488 | 0.004488 | 0.0 | 0.19 Comm | 0.028085 | 0.028085 | 0.028085 | 0.0 | 1.19 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.05 Other | | 0.08711 | | | 3.68 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1476845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476845 -12.449144 -12.449144 -6.2742533 1.7265016 -0.63181076 -19.917451 -12.449144 0 1476900 -12.449383 -12.449383 -0.3285161 -0.22936516 -0.020159764 -0.73602337 -12.449383 0 1477000 -12.44939 -12.44939 -0.01610848 -0.013287899 -0.016163914 -0.018873625 -12.44939 0 1477100 -12.44939 -12.44939 -0.0033620732 0.014801505 0.0072019518 -0.032089677 -12.44939 0 1477200 -12.44939 -12.44939 0.0002626697 0.00028798089 0.00028742194 0.00021260627 -12.44939 0 1477300 -12.44939 -12.44939 1.1868136e-06 7.6152146e-07 1.2096591e-06 1.5892604e-06 -12.44939 0 1477400 -12.44939 -12.44939 -4.8297197e-07 -1.2974541e-06 4.4593531e-07 -5.9739712e-07 -12.44939 0 1477500 -12.44939 -12.44939 -2.8402482e-10 3.5572464e-11 7.0053262e-10 -1.5881795e-09 -12.44939 0 1477502 -12.44939 -12.44939 3.2127419e-09 6.4413891e-09 -1.3186231e-09 4.5154596e-09 -12.44939 0 Loop time of 1.36776 on 1 procs for 657 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 = -12.4491435456 -12.4493898717 -12.4493898717 Force two-norm initial, final = 0.0668973 2.62591e-11 Force max component initial, final = 0.0654712 2.11667e-11 Final line search alpha, max atom move = 1 2.11667e-11 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2873 | 1.2873 | 1.2873 | 0.0 | 94.12 Neigh | 0.011588 | 0.011588 | 0.011588 | 0.0 | 0.85 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 1.25 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.05099 | | | 3.73 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1477502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477502 -12.453961 -12.453961 -7.0296085 2.7630356 -0.60970878 -23.242152 -12.453961 0 1477600 -12.454312 -12.454312 0.49809569 -0.054460754 1.6954217 -0.14667389 -12.454312 0 1477700 -12.454316 -12.454316 -0.048315429 0.091426813 0.0057966434 -0.24216974 -12.454316 0 1477800 -12.454317 -12.454317 0.18291167 0.086476211 0.26525029 0.19700851 -12.454317 0 1477900 -12.454318 -12.454318 -0.079154578 -0.041112477 -0.091288397 -0.10506286 -12.454318 0 1478000 -12.454318 -12.454318 0.000213349 -0.00064657153 -1.6961712e-05 0.0013035802 -12.454318 0 1478100 -12.454318 -12.454318 0.0010727822 0.00060379401 0.0022946662 0.00031988644 -12.454318 0 1478141 -12.454318 -12.454318 1.9166956e-06 -5.135757e-06 -6.2405545e-05 7.3291388e-05 -12.454318 0 Loop time of 1.96177 on 1 procs for 639 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 = -12.4539614908 -12.4543180948 -12.4543180948 Force two-norm initial, final = 0.0783793 4.55571e-07 Force max component initial, final = 0.0763772 2.4085e-07 Final line search alpha, max atom move = 1 2.4085e-07 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8466 | 1.8466 | 1.8466 | 0.0 | 94.13 Neigh | 0.020341 | 0.020341 | 0.020341 | 0.0 | 1.04 Comm | 0.015742 | 0.015742 | 0.015742 | 0.0 | 0.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.03 Other | | 0.07832 | | | 3.99 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1478141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478141 -12.459743 -12.459743 -9.0484456 1.9240441 -0.84383717 -28.225544 -12.459743 0 1478200 -12.460246 -12.460246 0.056084488 0.47058205 -0.041290531 -0.26103805 -12.460246 0 1478300 -12.46026 -12.46026 0.31832924 0.35736533 0.34369193 0.25393046 -12.46026 0 1478400 -12.46026 -12.46026 0.00091347062 0.033561741 0.036445414 -0.067266744 -12.46026 0 1478500 -12.46026 -12.46026 0.041142211 0.059274507 0.056982018 0.0071701085 -12.46026 0 1478600 -12.46026 -12.46026 0.0087435271 0.0034791072 0.011332561 0.011418914 -12.46026 0 1478700 -12.46026 -12.46026 -0.0028495978 0.0053210758 -0.0011415275 -0.012728342 -12.46026 0 1478800 -12.46026 -12.46026 -0.00012247425 8.7878754e-07 -0.00032549973 -4.2801819e-05 -12.46026 0 1478900 -12.46026 -12.46026 -1.5103562e-06 -2.4095411e-07 -4.993452e-06 7.0333756e-07 -12.46026 0 1479000 -12.46026 -12.46026 1.036953e-05 1.5419476e-05 2.4018527e-05 -8.3294134e-06 -12.46026 0 1479100 -12.46026 -12.46026 -8.1332077e-07 -1.496503e-06 -9.7525083e-07 3.1791512e-08 -12.46026 0 1479167 -12.46026 -12.46026 -5.6974545e-07 4.3347184e-07 -1.2600022e-06 -8.8270597e-07 -12.46026 0 Loop time of 2.14735 on 1 procs for 1026 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 = -12.4597426546 -12.4602600181 -12.4602600181 Force two-norm initial, final = 0.0946551 5.26554e-09 Force max component initial, final = 0.092722 4.1376e-09 Final line search alpha, max atom move = 1 4.1376e-09 Iterations, force evaluations = 1026 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0159 | 2.0159 | 2.0159 | 0.0 | 93.88 Neigh | 0.027853 | 0.027853 | 0.027853 | 0.0 | 1.30 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 1.15 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.05 Other | | 0.07768 | | | 3.62 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479167 -12.466515 -12.466515 -9.9675464 2.4308563 -0.66924887 -31.664247 -12.466515 0 1479200 -12.467154 -12.467154 -0.11115122 0.36285722 -3.8489541e-05 -0.69627238 -12.467154 0 1479300 -12.467192 -12.467192 -0.051741623 -0.12692572 -0.045150791 0.016851641 -12.467192 0 1479400 -12.467193 -12.467193 0.035230989 0.035079414 0.050176131 0.020437423 -12.467193 0 1479500 -12.467193 -12.467193 -0.030674842 0.013147967 -0.036545001 -0.068627494 -12.467193 0 1479600 -12.467193 -12.467193 -0.0051292774 0.0021276948 0.00080919721 -0.018324724 -12.467193 0 1479700 -12.467193 -12.467193 -0.004168372 -0.0022734787 -0.0048678484 -0.005363789 -12.467193 0 1479800 -12.467193 -12.467193 -0.0004627777 0.00058117858 -0.001586861 -0.00038265064 -12.467193 0 1479900 -12.467193 -12.467193 -0.0010750753 -0.0019312298 0.00027227186 -0.0015662681 -12.467193 0 1479936 -12.467193 -12.467193 -0.00020860874 -0.0002593844 -0.00025388997 -0.00011255185 -12.467193 0 Loop time of 1.66224 on 1 procs for 769 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 = -12.4665146913 -12.4671930506 -12.4671930506 Force two-norm initial, final = 0.106226 1.54006e-06 Force max component initial, final = 0.103974 8.51255e-07 Final line search alpha, max atom move = 1 8.51255e-07 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 94.43 Neigh | 0.0098922 | 0.0098922 | 0.0098922 | 0.0 | 0.60 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 1.18 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.06219 | | | 3.74 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1479936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479936 -12.474257 -12.474257 -10.73684 2.3813633 -0.81961551 -33.772268 -12.474257 0 1480000 -12.475026 -12.475026 1.2667408 1.2846382 2.8773815 -0.36179726 -12.475026 0 1480100 -12.475069 -12.475069 0.11158007 0.040334632 0.13409818 0.16030741 -12.475069 0 1480200 -12.475069 -12.475069 -0.16011353 -0.14506118 -0.14147697 -0.19380246 -12.475069 0 1480300 -12.47507 -12.47507 0.15401578 -0.085242489 0.029644856 0.51764498 -12.47507 0 1480400 -12.47507 -12.47507 0.0052231258 0.010657439 -0.0068626188 0.011874557 -12.47507 0 1480500 -12.47507 -12.47507 -0.014527733 -0.0095970049 -0.02247325 -0.011512945 -12.47507 0 1480600 -12.47507 -12.47507 -0.00070926045 -0.00086343169 0.0034845308 -0.0047488805 -12.47507 0 1480700 -12.47507 -12.47507 0.00011711569 0.0002785793 -9.2304085e-05 0.00016507184 -12.47507 0 1480800 -12.47507 -12.47507 5.4688687e-05 3.2773469e-05 5.0769317e-05 8.0523275e-05 -12.47507 0 1480900 -12.47507 -12.47507 4.500826e-06 -7.4796766e-06 2.1008123e-05 -2.5968644e-08 -12.47507 0 1480993 -12.47507 -12.47507 -1.6971766e-09 -5.3659449e-09 5.5701303e-09 -5.2957151e-09 -12.47507 0 Loop time of 2.14008 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4742570528 -12.4750697589 -12.4750697589 Force two-norm initial, final = 0.113336 7.09346e-09 Force max component initial, final = 0.110843 1.23236e-09 Final line search alpha, max atom move = 0.5 6.16181e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0105 | 2.0105 | 2.0105 | 0.0 | 93.94 Neigh | 0.018182 | 0.018182 | 0.018182 | 0.0 | 0.85 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 1.25 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.05 Other | | 0.08339 | | | 3.90 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1480993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480993 -12.482715 -12.482715 -11.77592 1.3462342 -1.2037653 -35.47023 -12.482715 0 1481000 -12.483313 -12.483313 0.49331453 -0.20158429 -0.2696482 1.9511761 -12.483313 0 1481100 -12.483618 -12.483618 0.32166481 0.3669415 0.16620984 0.43184308 -12.483618 0 1481200 -12.48362 -12.48362 -0.0077409752 -0.00022722541 -0.0017240895 -0.021271611 -12.48362 0 1481300 -12.48362 -12.48362 0.001500098 -5.1637376e-06 0.00039240846 0.0041130492 -12.48362 0 1481400 -12.48362 -12.48362 -0.00040580647 -0.00044792752 -0.00034183515 -0.00042765674 -12.48362 0 1481461 -12.48362 -12.48362 0.00022106064 2.1374682e-05 -5.062512e-05 0.00069243237 -12.48362 0 Loop time of 1.63302 on 1 procs for 468 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 = -12.4827154075 -12.4836203277 -12.4836203277 Force two-norm initial, final = 0.118859 2.28607e-06 Force max component initial, final = 0.116355 2.27152e-06 Final line search alpha, max atom move = 1 2.27152e-06 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 93.20 Neigh | 0.045936 | 0.045936 | 0.045936 | 0.0 | 2.81 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 0.75 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.03 Other | | 0.05228 | | | 3.20 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1481461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481461 -12.491404 -12.491404 -12.45061 -1.1660317 -0.34519628 -35.840602 -12.491404 0 1481500 -12.492243 -12.492243 1.3916931 0.53054742 2.7012522 0.94327958 -12.492243 0 1481600 -12.492299 -12.492299 -0.069562009 -0.089851971 -0.10700707 -0.011826986 -12.492299 0 1481700 -12.4923 -12.4923 -0.027844388 -0.017666955 -0.011808904 -0.054057305 -12.4923 0 1481800 -12.4923 -12.4923 0.0039045187 0.000112256 -0.028517917 0.040119217 -12.4923 0 1481900 -12.4923 -12.4923 0.0016998295 0.0021917696 5.7095619e-05 0.0028506232 -12.4923 0 1482000 -12.4923 -12.4923 -0.0037447922 0.0037886664 -0.0067589246 -0.0082641183 -12.4923 0 1482100 -12.4923 -12.4923 0.00011388369 -0.00013829266 3.6435611e-05 0.00044350811 -12.4923 0 1482178 -12.4923 -12.4923 -9.0005893e-07 -4.8985362e-07 -1.4928346e-06 -7.174886e-07 -12.4923 0 Loop time of 1.44284 on 1 procs for 717 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4914040978 -12.4923003441 -12.4923003441 Force two-norm initial, final = 0.119922 1.45223e-07 Force max component initial, final = 0.117506 2.81694e-08 Final line search alpha, max atom move = 0.5 1.40847e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.354 | 1.354 | 1.354 | 0.0 | 93.84 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.06 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 1.27 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.05446 | | | 3.77 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1482178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482178 -12.499438 -12.499438 -10.968583 -1.6270659 0.50749683 -31.786181 -12.499438 0 1482200 -12.500048 -12.500048 1.6523453 1.9300129 2.3562315 0.67079164 -12.500048 0 1482300 -12.500138 -12.500138 0.30916509 0.15625027 0.55775567 0.21348934 -12.500138 0 1482400 -12.500141 -12.500141 0.20266633 0.31167771 0.13993506 0.15638622 -12.500141 0 1482500 -12.500142 -12.500142 0.17594478 0.2799127 0.13297174 0.1149499 -12.500142 0 1482600 -12.500145 -12.500145 0.042892196 -0.088230629 0.028628188 0.18827903 -12.500145 0 1482700 -12.500145 -12.500145 0.015788259 -0.086332502 0.077254454 0.056442826 -12.500145 0 1482800 -12.500146 -12.500146 0.022054011 -0.065301554 0.063916239 0.067547348 -12.500146 0 1482900 -12.500146 -12.500146 0.0096502953 -0.0064753889 0.047252679 -0.011826404 -12.500146 0 1483000 -12.500146 -12.500146 -0.0001409081 0.00058792773 -0.00094448278 -6.6169257e-05 -12.500146 0 1483100 -12.500146 -12.500146 -0.0014048077 -0.00073424546 -0.0020495056 -0.001430672 -12.500146 0 1483200 -12.500146 -12.500146 -0.00011180822 -0.00012862268 -2.0377754e-05 -0.00018642424 -12.500146 0 1483235 -12.500146 -12.500146 7.3030145e-09 -2.6554388e-07 -1.3796278e-07 4.2541569e-07 -12.500146 0 Loop time of 2.07949 on 1 procs for 1057 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4994375728 -12.5001457676 -12.5001457676 Force two-norm initial, final = 0.106452 4.7003e-08 Force max component initial, final = 0.10416 9.65833e-09 Final line search alpha, max atom move = 0.5 4.82916e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9483 | 1.9483 | 1.9483 | 0.0 | 93.69 Neigh | 0.024368 | 0.024368 | 0.024368 | 0.0 | 1.17 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 1.25 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.05 Other | | 0.07963 | | | 3.83 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 58 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 : 1483235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483235 -12.505603 -12.505603 -7.9832281 -2.2540741 1.826905 -23.522515 -12.505603 0 1483300 -12.505971 -12.505971 -0.86249064 -0.045483025 -0.97826853 -1.5637204 -12.505971 0 1483400 -12.505983 -12.505983 0.27389156 -0.26582807 0.46484267 0.62266008 -12.505983 0 1483500 -12.505985 -12.505985 0.081405891 0.19557269 -0.13444202 0.183087 -12.505985 0 1483600 -12.505986 -12.505986 0.060685126 0.014996516 0.019024992 0.14803387 -12.505986 0 1483700 -12.505986 -12.505986 0.047887984 0.037790746 0.053734013 0.052139194 -12.505986 0 1483800 -12.505986 -12.505986 0.022215593 0.018437219 0.036975846 0.011233714 -12.505986 0 1483900 -12.505986 -12.505986 0.001716971 -0.00011903159 0.00044908914 0.0048208555 -12.505986 0 1484000 -12.505986 -12.505986 -0.0002190254 -0.0073817172 0.0091671433 -0.0024425023 -12.505986 0 1484072 -12.505986 -12.505986 -0.00038675675 -0.0013123123 -0.00014119141 0.00029323348 -12.505986 0 Loop time of 2.15914 on 1 procs for 837 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5056027801 -12.5059863051 -12.5059863051 Force two-norm initial, final = 0.0792487 4.71815e-06 Force max component initial, final = 0.0770474 4.29693e-06 Final line search alpha, max atom move = 1 4.29693e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9955 | 1.9955 | 1.9955 | 0.0 | 92.42 Neigh | 0.0091777 | 0.0091777 | 0.0091777 | 0.0 | 0.43 Comm | 0.060838 | 0.060838 | 0.060838 | 0.0 | 2.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.09268 | | | 4.29 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1484072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484072 -12.508727 -12.508727 -4.179456 -4.3656674 3.2509264 -11.423627 -12.508727 0 1484100 -12.508809 -12.508809 -2.7614429 -4.0594608 -4.3997907 0.17492272 -12.508809 0 1484200 -12.508815 -12.508815 0.10898575 0.036500172 0.12984208 0.160615 -12.508815 0 1484300 -12.508815 -12.508815 -0.044166054 -0.058972984 -0.024681003 -0.048844177 -12.508815 0 1484400 -12.508815 -12.508815 0.00068932319 0.00087081328 0.00084853806 0.00034861822 -12.508815 0 1484439 -12.508815 -12.508815 6.4971006e-05 -3.295291e-05 0.00014623201 8.1633917e-05 -12.508815 0 Loop time of 0.766537 on 1 procs for 367 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5087271034 -12.5088153352 -12.5088153352 Force two-norm initial, final = 0.0421643 6.39703e-07 Force max component initial, final = 0.0374066 4.78726e-07 Final line search alpha, max atom move = 0.5 2.39363e-07 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72269 | 0.72269 | 0.72269 | 0.0 | 94.28 Neigh | 0.0040655 | 0.0040655 | 0.0040655 | 0.0 | 0.53 Comm | 0.0093482 | 0.0093482 | 0.0093482 | 0.0 | 1.22 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.05 Other | | 0.03002 | | | 3.92 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1484439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484439 -12.508259 -12.508259 0.76468561 -5.2988413 4.8127269 2.7801712 -12.508259 0 1484500 -12.508266 -12.508266 0.018782227 0.016116413 0.027911929 0.012318339 -12.508266 0 1484600 -12.508266 -12.508266 -0.00092493729 -0.0020047873 0.00012679505 -0.00089681961 -12.508266 0 1484700 -12.508266 -12.508266 -0.0012366817 -0.0016540872 -0.0022993126 0.00024335455 -12.508266 0 1484800 -12.508266 -12.508266 -4.2759542e-05 6.2029321e-05 -0.00013088023 -5.9427716e-05 -12.508266 0 1484804 -12.508266 -12.508266 3.5288034e-07 6.4329162e-06 1.0107283e-05 -1.5481558e-05 -12.508266 0 Loop time of 0.785934 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5082591916 -12.50826641 -12.50826641 Force two-norm initial, final = 0.0252152 3.18242e-07 Force max component initial, final = 0.0173485 6.32865e-08 Final line search alpha, max atom move = 0.5 3.16433e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74533 | 0.74533 | 0.74533 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009115 | 0.009115 | 0.009115 | 0.0 | 1.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.03102 | | | 3.95 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1484804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484804 -12.504735 -12.504735 5.2344168 -5.7282859 5.9388103 15.492726 -12.504735 0 1484900 -12.504884 -12.504884 0.0084993376 0.0079291596 -0.049375462 0.066944315 -12.504884 0 1485000 -12.504886 -12.504886 0.01269139 0.013385627 0.024716394 -2.7851162e-05 -12.504886 0 1485100 -12.504886 -12.504886 0.002380068 0.011485107 -0.0018293975 -0.0025155058 -12.504886 0 1485200 -12.504886 -12.504886 -0.001648056 -0.0034457395 -0.00093319343 -0.00056523506 -12.504886 0 1485263 -12.504886 -12.504886 0.00067240598 -6.0392199e-05 0.0008999663 0.0011776438 -12.504886 0 Loop time of 1.10498 on 1 procs for 459 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 = -12.5047350566 -12.5048855746 -12.5048855746 Force two-norm initial, final = 0.0584487 5.03609e-06 Force max component initial, final = 0.0507247 3.85551e-06 Final line search alpha, max atom move = 1 3.85551e-06 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 95.07 Neigh | 0.0057395 | 0.0057395 | 0.0057395 | 0.0 | 0.52 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 1.04 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.04 Other | | 0.03678 | | | 3.33 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1485263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485263 -12.499396 -12.499396 8.5699693 -4.8012857 6.3771708 24.134023 -12.499396 0 1485300 -12.499718 -12.499718 0.29036008 0.36336745 0.59141259 -0.083699789 -12.499718 0 1485400 -12.499741 -12.499741 0.00097079883 0.0054210062 -0.020185731 0.017677121 -12.499741 0 1485500 -12.499742 -12.499742 -0.026286754 -0.018756621 -0.077881921 0.017778281 -12.499742 0 1485600 -12.499742 -12.499742 0.0019648226 -0.0062910809 0.0024083476 0.0097772009 -12.499742 0 1485640 -12.499742 -12.499742 -5.7914607e-05 0.00020685204 -0.00034634382 -3.4252037e-05 -12.499742 0 Loop time of 0.775175 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4993961677 -12.4997415846 -12.4997415846 Force two-norm initial, final = 0.0848587 1.42045e-06 Force max component initial, final = 0.079031 1.13436e-06 Final line search alpha, max atom move = 1 1.13436e-06 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72234 | 0.72234 | 0.72234 | 0.0 | 93.18 Neigh | 0.012299 | 0.012299 | 0.012299 | 0.0 | 1.59 Comm | 0.010035 | 0.010035 | 0.010035 | 0.0 | 1.29 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.04 Other | | 0.02994 | | | 3.86 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1485640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485640 -12.504366 -12.504366 -7.106639 -1.3844168 0.1144411 -20.049941 -12.504366 0 1485700 -12.504631 -12.504631 -2.3563972 -2.5936723 -3.3106595 -1.1648598 -12.504631 0 1485800 -12.504635 -12.504635 -0.12717429 -0.013208908 -0.28083296 -0.087481018 -12.504635 0 1485900 -12.504636 -12.504636 -0.051638114 -0.13856777 -0.18298307 0.1666365 -12.504636 0 1486000 -12.504638 -12.504638 -0.048877932 -0.033700847 -0.0081466576 -0.10478629 -12.504638 0 1486100 -12.504639 -12.504639 -0.0045276783 0.036917776 -0.023006212 -0.027494599 -12.504639 0 1486200 -12.504639 -12.504639 -2.7797542e-05 -0.00090209146 -0.0031264878 0.0039451866 -12.504639 0 1486300 -12.504639 -12.504639 2.0101318e-06 -1.7301695e-06 1.9124653e-05 -1.1364088e-05 -12.504639 0 1486400 -12.504639 -12.504639 1.0020319e-06 9.4284274e-07 -4.2629836e-08 2.1058827e-06 -12.504639 0 1486500 -12.504639 -12.504639 8.5025929e-09 1.7720151e-08 9.5527648e-09 -1.7651366e-09 -12.504639 0 1486541 -12.504639 -12.504639 1.4318028e-09 2.703727e-09 1.5063041e-09 8.5377236e-11 -12.504639 0 Loop time of 1.87271 on 1 procs for 901 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5043662801 -12.5046386516 -12.5046386516 Force two-norm initial, final = 0.0672163 1.16998e-11 Force max component initial, final = 0.0656757 8.85398e-12 Final line search alpha, max atom move = 0.5 4.42699e-12 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7517 | 1.7517 | 1.7517 | 0.0 | 93.54 Neigh | 0.010671 | 0.010671 | 0.010671 | 0.0 | 0.57 Comm | 0.022407 | 0.022407 | 0.022407 | 0.0 | 1.20 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.08689 | | | 4.64 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1486541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486541 -12.498847 -12.498847 8.7592507 -6.0788734 7.0616731 25.294952 -12.498847 0 1486600 -12.499212 -12.499212 -0.0022996296 -1.0862867 0.26681946 0.81256834 -12.499212 0 1486700 -12.499224 -12.499224 0.039041216 -0.00013371286 -0.060035516 0.17729288 -12.499224 0 1486800 -12.499224 -12.499224 0.0076996888 0.0013560079 0.022421832 -0.00067877398 -12.499224 0 1486866 -12.499224 -12.499224 5.3181447e-05 -3.6674446e-05 3.5531348e-05 0.00016068744 -12.499224 0 Loop time of 0.658305 on 1 procs for 325 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.498847017 -12.499223787 -12.499223787 Force two-norm initial, final = 0.0899478 6.95164e-07 Force max component initial, final = 0.0828343 5.26176e-07 Final line search alpha, max atom move = 1 5.26176e-07 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61524 | 0.61524 | 0.61524 | 0.0 | 93.46 Neigh | 0.0090766 | 0.0090766 | 0.0090766 | 0.0 | 1.38 Comm | 0.0084443 | 0.0084443 | 0.0084443 | 0.0 | 1.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.05 Other | | 0.02517 | | | 3.82 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1486866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486866 -12.493255 -12.493255 9.1086825 -5.3454409 6.3973949 26.274094 -12.493255 0 1486900 -12.493622 -12.493622 0.15607958 0.25374257 0.18434587 0.030150311 -12.493622 0 1487000 -12.493653 -12.493653 -0.21970255 -0.28877461 -0.080632957 -0.28970008 -12.493653 0 1487100 -12.493653 -12.493653 -0.047416703 0.018623628 -0.075699837 -0.085173901 -12.493653 0 1487200 -12.493653 -12.493653 0.0057887278 0.0052563338 0.0063644367 0.005745413 -12.493653 0 1487300 -12.493653 -12.493653 0.0062957048 0.0056857363 0.0034965759 0.0097048021 -12.493653 0 1487400 -12.493653 -12.493653 0.00011173702 -0.00025503614 0.00029616435 0.00029408285 -12.493653 0 1487500 -12.493653 -12.493653 9.9341085e-06 7.9759204e-06 3.1321038e-05 -9.4946326e-06 -12.493653 0 1487582 -12.493653 -12.493653 8.4239825e-07 1.4506018e-07 1.9188338e-06 4.6330081e-07 -12.493653 0 Loop time of 1.67341 on 1 procs for 716 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.493254878 -12.4936526853 -12.4936526853 Force two-norm initial, final = 0.0920258 1.79497e-08 Force max component initial, final = 0.0860659 6.28699e-09 Final line search alpha, max atom move = 0.5 3.14349e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 94.78 Neigh | 0.011392 | 0.011392 | 0.011392 | 0.0 | 0.68 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 1.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.05697 | | | 3.40 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487582 -12.488162 -12.488162 8.4459955 -4.4960192 5.4517261 24.38228 -12.488162 0 1487600 -12.488454 -12.488454 0.9859487 1.1852776 2.5291833 -0.75661475 -12.488454 0 1487700 -12.488501 -12.488501 0.21655261 0.12375002 -0.090289709 0.61619751 -12.488501 0 1487800 -12.488502 -12.488502 0.024058761 0.073051826 0.061089557 -0.061965099 -12.488502 0 1487900 -12.488502 -12.488502 -0.035026153 -0.038256727 -0.032723606 -0.034098126 -12.488502 0 1488000 -12.488502 -12.488502 -0.0010392354 -0.0003078571 0.0005808028 -0.0033906519 -12.488502 0 1488100 -12.488502 -12.488502 0.0027121877 0.0028128853 0.0015511025 0.0037725754 -12.488502 0 1488200 -12.488502 -12.488502 -0.00034158661 -0.00038061691 -0.00024032099 -0.00040382193 -12.488502 0 1488288 -12.488502 -12.488502 2.9037473e-09 1.6073452e-07 -1.1035903e-07 -4.1664244e-08 -12.488502 0 Loop time of 1.46893 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4881624856 -12.4885019186 -12.4885019186 Force two-norm initial, final = 0.0847695 1.74738e-08 Force max component initial, final = 0.0798937 4.39712e-09 Final line search alpha, max atom move = 0.5 2.19856e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3842 | 1.3842 | 1.3842 | 0.0 | 94.23 Neigh | 0.010167 | 0.010167 | 0.010167 | 0.0 | 0.69 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 1.21 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.05599 | | | 3.81 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1488288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488288 -12.483877 -12.483877 6.8364277 -4.2040858 4.0758303 20.637539 -12.483877 0 1488300 -12.484072 -12.484072 -1.6544983 -1.3924533 -2.2939756 -1.2770661 -12.484072 0 1488400 -12.484119 -12.484119 -0.013292464 0.14198149 -0.12932451 -0.052534372 -12.484119 0 1488500 -12.484119 -12.484119 0.046017203 0.039772541 0.027625023 0.070654044 -12.484119 0 1488600 -12.48412 -12.48412 -0.03411775 -0.081501712 0.02346675 -0.044318289 -12.48412 0 1488700 -12.48412 -12.48412 -0.0024477572 -0.0082325242 0.0076570115 -0.0067677589 -12.48412 0 1488800 -12.48412 -12.48412 -0.00036508155 0.00019097487 0.00056373005 -0.0018499496 -12.48412 0 1488900 -12.48412 -12.48412 -0.00034131932 0.00092435006 -0.0010476343 -0.0009006737 -12.48412 0 1488994 -12.48412 -12.48412 1.2662269e-07 -6.0111049e-07 4.9757962e-07 4.8339894e-07 -12.48412 0 Loop time of 1.46212 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.483876885 -12.4841199115 -12.4841199115 Force two-norm initial, final = 0.0716353 2.52467e-07 Force max component initial, final = 0.0676433 6.0858e-08 Final line search alpha, max atom move = 0.5 3.0429e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3824 | 1.3824 | 1.3824 | 0.0 | 94.55 Neigh | 0.0072505 | 0.0072505 | 0.0072505 | 0.0 | 0.50 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 1.18 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.05436 | | | 3.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1488994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488994 -12.480525 -12.480525 5.9437288 -2.2842762 3.750411 16.365052 -12.480525 0 1489000 -12.480626 -12.480626 -3.8895585 -7.2209309 -3.128743 -1.3190017 -12.480626 0 1489100 -12.480678 -12.480678 0.15694214 0.54502236 -0.15110654 0.07691061 -12.480678 0 1489200 -12.480678 -12.480678 -0.16525318 -0.18521718 -0.12466525 -0.1858771 -12.480678 0 1489300 -12.480678 -12.480678 -0.0058550199 0.011692705 -0.01494082 -0.014316944 -12.480678 0 1489400 -12.480678 -12.480678 -0.00062270819 0.0042027437 -0.015651734 0.0095808659 -12.480678 0 1489413 -12.480678 -12.480678 0.00066566867 0.002309598 0.00091582139 -0.0012284133 -12.480678 0 Loop time of 0.88029 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4805250695 -12.4806784937 -12.4806784937 Force two-norm initial, final = 0.056586 9.36587e-06 Force max component initial, final = 0.0536527 7.57392e-06 Final line search alpha, max atom move = 1 7.57392e-06 Iterations, force evaluations = 419 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83067 | 0.83067 | 0.83067 | 0.0 | 94.36 Neigh | 0.004159 | 0.004159 | 0.004159 | 0.0 | 0.47 Comm | 0.01066 | 0.01066 | 0.01066 | 0.0 | 1.21 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.03424 | | | 3.89 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1489413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489413 -12.478196 -12.478196 3.8807656 -1.8460681 2.2299416 11.258423 -12.478196 0 1489500 -12.478269 -12.478269 -0.06204097 -0.11423776 0.10268634 -0.17457149 -12.478269 0 1489600 -12.478269 -12.478269 -0.035241735 0.0042664487 -0.053972621 -0.056019033 -12.478269 0 1489700 -12.478269 -12.478269 -0.0097347027 -0.0098527944 0.0053349797 -0.024686293 -12.478269 0 1489800 -12.47827 -12.47827 0.0088678363 0.022544867 0.0054790822 -0.0014204407 -12.47827 0 1489900 -12.47827 -12.47827 0.0013615079 0.0062009114 -0.0051041446 0.0029877568 -12.47827 0 1490000 -12.47827 -12.47827 0.00076864453 0.00017407862 0.0026961702 -0.00056431517 -12.47827 0 1490100 -12.47827 -12.47827 0.00066364938 -0.00057977996 0.00074021695 0.0018305111 -12.47827 0 1490200 -12.47827 -12.47827 1.3183311e-05 -4.0555839e-05 6.3625297e-05 1.6480475e-05 -12.47827 0 1490229 -12.47827 -12.47827 3.3871563e-05 1.3879446e-05 6.6586148e-05 2.1149095e-05 -12.47827 0 Loop time of 1.75685 on 1 procs for 816 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 = -12.4781963355 -12.4782695821 -12.4782695821 Force two-norm initial, final = 0.0388228 2.37178e-07 Force max component initial, final = 0.0369187 2.18379e-07 Final line search alpha, max atom move = 1 2.18379e-07 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 93.96 Neigh | 0.005933 | 0.005933 | 0.005933 | 0.0 | 0.34 Comm | 0.033151 | 0.033151 | 0.033151 | 0.0 | 1.89 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.05 Other | | 0.06595 | | | 3.75 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1490229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490229 -12.476917 -12.476917 2.1111029 -0.80772899 1.0325242 6.1085133 -12.476917 0 1490300 -12.476938 -12.476938 0.092784645 0.24728026 0.12294857 -0.091874899 -12.476938 0 1490400 -12.476938 -12.476938 0.089610707 0.13129378 0.10138737 0.036150971 -12.476938 0 1490500 -12.476938 -12.476938 0.0020105736 0.00043504376 0.00062732615 0.004969351 -12.476938 0 1490600 -12.476938 -12.476938 0.00013442078 0.0031160779 0.0043144475 -0.007027263 -12.476938 0 1490700 -12.476938 -12.476938 0.00017827117 -2.8112559e-05 0.00024519182 0.00031773425 -12.476938 0 1490800 -12.476938 -12.476938 -1.7662715e-05 -2.1508491e-05 -3.9437127e-06 -2.7535941e-05 -12.476938 0 1490900 -12.476938 -12.476938 4.9292883e-06 3.1047683e-06 4.9380115e-06 6.7450852e-06 -12.476938 0 1491000 -12.476938 -12.476938 3.3742819e-06 4.4390838e-06 3.5802656e-06 2.1034961e-06 -12.476938 0 1491066 -12.476938 -12.476938 1.4681394e-07 2.3150509e-07 6.3861839e-08 1.4507489e-07 -12.476938 0 Loop time of 1.72259 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4769166618 -12.4769384919 -12.4769384919 Force two-norm initial, final = 0.020872 9.46494e-10 Force max component initial, final = 0.020034 7.59333e-10 Final line search alpha, max atom move = 1 7.59333e-10 Iterations, force evaluations = 837 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6306 | 1.6306 | 1.6306 | 0.0 | 94.66 Neigh | 0.0037107 | 0.0037107 | 0.0037107 | 0.0 | 0.22 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 1.19 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.06681 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1491066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491066 -12.476712 -12.476712 0.34270991 -0.13901575 0.20208897 0.96505651 -12.476712 0 1491100 -12.476713 -12.476713 -0.11191864 -0.1359411 -0.097441956 -0.10237285 -12.476713 0 1491200 -12.476713 -12.476713 -0.0029763816 0.0040078015 -0.0044864249 -0.0084505213 -12.476713 0 1491300 -12.476713 -12.476713 -1.8512777e-05 -4.8585082e-05 -1.9059345e-06 -5.0473143e-06 -12.476713 0 1491400 -12.476713 -12.476713 3.0409294e-06 3.8332706e-06 -3.2292916e-06 8.5188092e-06 -12.476713 0 1491500 -12.476713 -12.476713 -2.1047528e-07 4.2696068e-08 3.2233454e-08 -7.0635537e-07 -12.476713 0 1491600 -12.476713 -12.476713 6.2633576e-10 9.5033557e-10 5.3825957e-10 3.9041213e-10 -12.476713 0 1491640 -12.476713 -12.476713 -1.4280236e-10 -7.243403e-11 1.6237027e-10 -5.1834331e-10 -12.476713 0 Loop time of 1.17913 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4767121945 -12.4767127506 -12.4767127506 Force two-norm initial, final = 0.00332595 1.81747e-12 Force max component initial, final = 0.00316534 1.70014e-12 Final line search alpha, max atom move = 1 1.70014e-12 Iterations, force evaluations = 574 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.18 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.05 Other | | 0.04593 | | | 3.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1491640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491640 -12.477544 -12.477544 -1.3617351 0.6857216 -0.76341454 -4.0075124 -12.477544 0 1491700 -12.477553 -12.477553 -0.098624842 -0.44777267 -0.03681305 0.18871119 -12.477553 0 1491800 -12.477553 -12.477553 0.14853999 0.065222663 0.12593505 0.25446225 -12.477553 0 1491900 -12.477554 -12.477554 -0.003072915 0.028078445 -0.0052002029 -0.032096987 -12.477554 0 1492000 -12.477554 -12.477554 0.0313935 0.00032425093 0.042415176 0.051441072 -12.477554 0 1492100 -12.477554 -12.477554 -0.0062340077 -0.010425508 0.0012746515 -0.0095511661 -12.477554 0 1492200 -12.477554 -12.477554 0.00081047788 0.0016157378 0.0016214172 -0.00080572136 -12.477554 0 1492300 -12.477554 -12.477554 -0.00047636917 0.0023689777 -0.0029576981 -0.00084038711 -12.477554 0 1492400 -12.477554 -12.477554 0.0002888161 0.00067062106 0.00032272294 -0.00012689572 -12.477554 0 1492481 -12.477554 -12.477554 3.248819e-05 0.00013376927 6.1541601e-06 -4.2458865e-05 -12.477554 0 Loop time of 1.73199 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4775437878 -12.4775536212 -12.4775536212 Force two-norm initial, final = 0.0138204 5.12478e-07 Force max component initial, final = 0.0131446 4.38736e-07 Final line search alpha, max atom move = 1 4.38736e-07 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6422 | 1.6422 | 1.6422 | 0.0 | 94.82 Neigh | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.04 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 1.18 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.05 Other | | 0.06769 | | | 3.91 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1492481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492481 -12.479383 -12.479383 -2.9885785 1.4791247 -1.6671288 -8.7777313 -12.479383 0 1492500 -12.479424 -12.479424 1.169929 1.5906809 2.2128277 -0.29372152 -12.479424 0 1492600 -12.47943 -12.47943 0.02428535 -0.12106805 0.13842929 0.055494809 -12.47943 0 1492700 -12.479431 -12.479431 -0.11423194 -0.082085383 -0.12764117 -0.13296927 -12.479431 0 1492800 -12.479431 -12.479431 0.006078915 0.017518979 -0.0038570069 0.0045747728 -12.479431 0 1492900 -12.479431 -12.479431 -0.00044589131 0.0057466528 0.0037078213 -0.010792148 -12.479431 0 1493000 -12.479431 -12.479431 0.010648276 0.016456273 0.016465163 -0.00097660641 -12.479431 0 1493100 -12.479431 -12.479431 0.0048946938 0.0035061249 0.0035169087 0.0076610479 -12.479431 0 1493200 -12.479431 -12.479431 -0.00069185061 0.00020512154 -0.0016772233 -0.00060345008 -12.479431 0 1493300 -12.479431 -12.479431 -0.0005986968 -0.0012001355 9.2875431e-06 -0.00060524241 -12.479431 0 1493400 -12.479431 -12.479431 -3.8234487e-05 1.7196601e-05 -9.5825792e-05 -3.6074272e-05 -12.479431 0 1493424 -12.479431 -12.479431 -1.3661341e-05 -2.7956435e-05 4.9481851e-07 -1.3522407e-05 -12.479431 0 Loop time of 1.97986 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4793825042 -12.4794305432 -12.4794305432 Force two-norm initial, final = 0.0302554 1.07361e-07 Force max component initial, final = 0.0287894 9.16793e-08 Final line search alpha, max atom move = 1 9.16793e-08 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8743 | 1.8743 | 1.8743 | 0.0 | 94.67 Neigh | 0.0042899 | 0.0042899 | 0.0042899 | 0.0 | 0.22 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 1.18 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.05 Other | | 0.07676 | | | 3.88 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493424 -12.482224 -12.482224 -4.8690819 1.8021401 -3.0240996 -13.385286 -12.482224 0 1493500 -12.482337 -12.482337 -0.74133011 -0.38406495 -1.327012 -0.51291337 -12.482337 0 1493600 -12.482338 -12.482338 -0.040829147 -0.12298125 0.011579854 -0.011086041 -12.482338 0 1493700 -12.482338 -12.482338 -0.029303034 -0.055989801 0.020533824 -0.052453126 -12.482338 0 1493800 -12.482338 -12.482338 0.0056440611 0.0020492365 -0.0042877364 0.019170683 -12.482338 0 1493900 -12.482338 -12.482338 -0.01335762 -0.032688525 -0.01582864 0.0084443051 -12.482338 0 1494000 -12.482338 -12.482338 -0.0038181613 -0.0033654797 -0.0028164928 -0.0052725113 -12.482338 0 1494100 -12.482338 -12.482338 1.3643191e-05 0.00013984029 3.5688354e-05 -0.00013459907 -12.482338 0 1494148 -12.482338 -12.482338 -2.1037754e-06 -6.0991392e-06 -3.6584246e-06 3.4462376e-06 -12.482338 0 Loop time of 1.87787 on 1 procs for 724 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4822244653 -12.4823383921 -12.4823383921 Force two-norm initial, final = 0.046235 4.92495e-08 Force max component initial, final = 0.0438961 1.99973e-08 Final line search alpha, max atom move = 0.5 9.99863e-09 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7747 | 1.7747 | 1.7747 | 0.0 | 94.50 Neigh | 0.004113 | 0.004113 | 0.004113 | 0.0 | 0.22 Comm | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.95 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Other | | 0.0804 | | | 4.28 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1494148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494148 -12.486037 -12.486037 -4.9153093 4.4060432 -2.9382413 -16.21373 -12.486037 0 1494200 -12.486208 -12.486208 0.23020792 0.45175152 0.18491008 0.053962149 -12.486208 0 1494300 -12.486219 -12.486219 -0.14467342 -0.16988869 -0.27512354 0.010991979 -12.486219 0 1494400 -12.486219 -12.486219 0.048694113 0.075011658 0.14183795 -0.070767272 -12.486219 0 1494500 -12.486219 -12.486219 0.0018158875 -0.02081736 -0.010605975 0.036870997 -12.486219 0 1494600 -12.486219 -12.486219 0.042733548 0.096968199 0.045178997 -0.013946552 -12.486219 0 1494700 -12.486219 -12.486219 1.7933871e-05 5.8630498e-05 -7.1589751e-05 6.6760867e-05 -12.486219 0 1494734 -12.486219 -12.486219 -9.0466872e-06 4.096258e-05 -6.2734908e-05 -5.3677335e-06 -12.486219 0 Loop time of 1.19395 on 1 procs for 586 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 = -12.4860371143 -12.4862193288 -12.4862193288 Force two-norm initial, final = 0.057033 2.47454e-07 Force max component initial, final = 0.0531615 2.05655e-07 Final line search alpha, max atom move = 1 2.05655e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1118 | 1.1118 | 1.1118 | 0.0 | 93.12 Neigh | 0.0075195 | 0.0075195 | 0.0075195 | 0.0 | 0.63 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 1.22 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.05 Other | | 0.05939 | | | 4.97 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1494734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494734 -12.490733 -12.490733 -5.7557951 4.7120534 -3.2478422 -18.731597 -12.490733 0 1494800 -12.490982 -12.490982 0.31085443 -1.350589 1.1160234 1.1671289 -12.490982 0 1494900 -12.490997 -12.490997 -0.53081095 -0.14355916 -0.80485987 -0.64401381 -12.490997 0 1495000 -12.490999 -12.490999 -0.016643355 0.050471917 -0.27752425 0.17712226 -12.490999 0 1495100 -12.491 -12.491 0.12257097 0.27695171 0.039717883 0.051043308 -12.491 0 1495200 -12.491 -12.491 0.019468018 0.012116861 0.016550076 0.029737117 -12.491 0 1495300 -12.491 -12.491 -0.016346886 -0.0235876 -0.00059808884 -0.024854969 -12.491 0 1495400 -12.491 -12.491 0.0038114608 0.0051063872 -0.00033791972 0.006665915 -12.491 0 1495500 -12.491 -12.491 -2.3722859e-05 1.5145813e-05 -6.8203015e-05 -1.8111373e-05 -12.491 0 1495600 -12.491 -12.491 -2.4382379e-06 5.1825054e-07 -1.4027275e-05 6.1943108e-06 -12.491 0 1495700 -12.491 -12.491 -4.611414e-08 -1.5560172e-07 -1.5343963e-07 1.7069892e-07 -12.491 0 1495800 -12.491 -12.491 2.1755068e-08 -1.9651125e-08 4.5618072e-08 3.9298257e-08 -12.491 0 1495833 -12.491 -12.491 2.0601763e-10 1.586134e-10 -4.8575263e-11 5.0801476e-10 -12.491 0 Loop time of 2.5854 on 1 procs for 1099 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4907325312 -12.4910004694 -12.4910004694 Force two-norm initial, final = 0.065584 7.57165e-12 Force max component initial, final = 0.0614032 1.94766e-12 Final line search alpha, max atom move = 0.5 9.73829e-13 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4254 | 2.4254 | 2.4254 | 0.0 | 93.81 Neigh | 0.0098324 | 0.0098324 | 0.0098324 | 0.0 | 0.38 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 1.01 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.04 Other | | 0.1227 | | | 4.75 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1495833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495833 -12.496044 -12.496044 -7.8490766 3.4772154 -4.3108193 -22.713626 -12.496044 0 1495900 -12.496384 -12.496384 -0.023842157 0.37084716 -1.0968724 0.65449877 -12.496384 0 1496000 -12.496391 -12.496391 -0.045548656 -0.041239865 -0.15656602 0.061159916 -12.496391 0 1496100 -12.496392 -12.496392 0.007072087 -0.0078306189 -0.00055499155 0.029601871 -12.496392 0 1496200 -12.496392 -12.496392 -0.10501721 -0.022859922 -0.1231387 -0.16905302 -12.496392 0 1496300 -12.496392 -12.496392 -0.0010057034 -0.00088483125 0.00095093962 -0.0030832185 -12.496392 0 1496381 -12.496392 -12.496392 0.00036558808 -6.1476356e-05 0.00012937285 0.0010288677 -12.496392 0 Loop time of 1.66014 on 1 procs for 548 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4960435249 -12.4963917666 -12.4963917666 Force two-norm initial, final = 0.0781081 3.41025e-06 Force max component initial, final = 0.0744372 3.37197e-06 Final line search alpha, max atom move = 1 3.37197e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5686 | 1.5686 | 1.5686 | 0.0 | 94.49 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.70 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 0.82 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.03 Other | | 0.06561 | | | 3.95 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1496381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496381 -12.501567 -12.501567 -7.9368993 5.0311195 -5.8939286 -22.947889 -12.501567 0 1496400 -12.501884 -12.501884 0.11646337 1.5089779 -2.1234775 0.96388975 -12.501884 0 1496500 -12.501929 -12.501929 -0.18776348 -0.2414084 0.094382547 -0.41626458 -12.501929 0 1496600 -12.501929 -12.501929 -0.02335439 -0.011604347 -0.020566174 -0.03789265 -12.501929 0 1496700 -12.501929 -12.501929 -0.027302468 -0.038560626 -0.02214665 -0.021200127 -12.501929 0 1496800 -12.501929 -12.501929 0.00011016422 0.00093705961 -0.00047783692 -0.00012873004 -12.501929 0 1496887 -12.501929 -12.501929 5.8739972e-06 -6.7896267e-06 1.6601927e-05 7.8096909e-06 -12.501929 0 Loop time of 0.969523 on 1 procs for 506 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 = -12.5015670752 -12.5019287123 -12.5019287123 Force two-norm initial, final = 0.0808447 1.05367e-07 Force max component initial, final = 0.0751819 5.43797e-08 Final line search alpha, max atom move = 1 5.43797e-08 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90865 | 0.90865 | 0.90865 | 0.0 | 93.72 Neigh | 0.0096605 | 0.0096605 | 0.0096605 | 0.0 | 1.00 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 1.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.05 Other | | 0.03802 | | | 3.92 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496887 -12.50654 -12.50654 -7.3172077 4.7208129 -6.3272341 -20.345202 -12.50654 0 1496900 -12.506776 -12.506776 -0.66410322 -0.76967377 -0.36995633 -0.85267955 -12.506776 0 1497000 -12.506823 -12.506823 -0.23215429 0.050082094 -0.18485885 -0.5616861 -12.506823 0 1497100 -12.506826 -12.506826 -0.17718097 -0.070672467 -0.35585633 -0.10501411 -12.506826 0 1497200 -12.506827 -12.506827 -0.11152605 -0.17652743 -0.13943796 -0.018612767 -12.506827 0 1497300 -12.506828 -12.506828 0.14142784 0.14370044 0.14444957 0.13613351 -12.506828 0 1497400 -12.506828 -12.506828 -0.019038126 -0.01236843 -0.014486864 -0.030259083 -12.506828 0 1497500 -12.506828 -12.506828 0.0027382834 0.00054390242 0.00055082438 0.0071201233 -12.506828 0 1497546 -12.506828 -12.506828 0.00012671658 0.00012294647 0.00011458885 0.00014261442 -12.506828 0 Loop time of 2.24382 on 1 procs for 659 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 = -12.5065403817 -12.5068276424 -12.5068276424 Force two-norm initial, final = 0.0728029 7.71125e-07 Force max component initial, final = 0.0666347 4.67117e-07 Final line search alpha, max atom move = 1 4.67117e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1053 | 2.1053 | 2.1053 | 0.0 | 93.83 Neigh | 0.0082011 | 0.0082011 | 0.0082011 | 0.0 | 0.37 Comm | 0.032889 | 0.032889 | 0.032889 | 0.0 | 1.47 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.03 Other | | 0.09668 | | | 4.31 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497546 -12.509912 -12.509912 -5.2619894 5.8358413 -7.2222285 -14.399581 -12.509912 0 1497600 -12.510045 -12.510045 0.077532677 0.43181452 -0.94561772 0.74640123 -12.510045 0 1497700 -12.510049 -12.510049 -0.031799359 -0.069630725 -0.040238438 0.014471085 -12.510049 0 1497800 -12.510049 -12.510049 0.041390411 0.021020125 0.019778532 0.083372576 -12.510049 0 1497900 -12.510049 -12.510049 -0.0028952469 -0.0030710406 -0.0031609754 -0.0024537248 -12.510049 0 1498000 -12.510049 -12.510049 0.00059934091 0.0033965007 0.0010405902 -0.0026390681 -12.510049 0 1498100 -12.510049 -12.510049 0.00038845145 0.00026123875 0.00034689956 0.00055721605 -12.510049 0 1498200 -12.510049 -12.510049 0.00017354308 0.00022268117 0.00038716774 -8.9219651e-05 -12.510049 0 1498300 -12.510049 -12.510049 -0.001698799 -0.00090040587 -0.0014521122 -0.0027438788 -12.510049 0 1498400 -12.510049 -12.510049 1.2570644e-07 3.1554346e-08 -6.6435408e-07 1.009919e-06 -12.510049 0 1498500 -12.510049 -12.510049 -1.5598673e-08 1.4656289e-07 8.2458304e-08 -2.7581721e-07 -12.510049 0 1498600 -12.510049 -12.510049 3.3389519e-09 -8.7946411e-09 1.7412438e-10 1.8637372e-08 -12.510049 0 1498603 -12.510049 -12.510049 -1.353884e-10 1.310256e-10 -4.5770922e-10 -7.948159e-11 -12.510049 0 Loop time of 2.59681 on 1 procs for 1057 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5099124062 -12.5100494814 -12.5100494814 Force two-norm initial, final = 0.0568865 1.689e-11 Force max component initial, final = 0.0471489 4.1097e-12 Final line search alpha, max atom move = 0.5 2.05485e-12 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4645 | 2.4645 | 2.4645 | 0.0 | 94.90 Neigh | 0.0078111 | 0.0078111 | 0.0078111 | 0.0 | 0.30 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 1.01 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.04 Other | | 0.09704 | | | 3.74 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1498603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498603 -12.510502 -12.510502 -0.57074205 6.2427139 -5.7636001 -2.19134 -12.510502 0 1498700 -12.510508 -12.510508 0.0092577751 0.031222595 0.071253877 -0.074703147 -12.510508 0 1498800 -12.510508 -12.510508 0.0014833279 -0.013603749 0.010298529 0.0077552034 -12.510508 0 1498900 -12.510508 -12.510508 0.00067136593 0.00050712186 -0.00012687138 0.0016338473 -12.510508 0 1499000 -12.510508 -12.510508 0.0001728891 8.2150251e-06 0.00036886465 0.00014158763 -12.510508 0 1499100 -12.510508 -12.510508 -0.00039328304 -0.0002390932 -0.00051409336 -0.00042666256 -12.510508 0 1499200 -12.510508 -12.510508 5.7963041e-05 0.00012349487 -1.9864683e-05 7.0258933e-05 -12.510508 0 1499300 -12.510508 -12.510508 -5.1337888e-06 -7.6674348e-06 -2.808576e-06 -4.9253557e-06 -12.510508 0 1499309 -12.510508 -12.510508 -1.0947792e-10 6.4026274e-08 1.0447608e-07 -1.6883079e-07 -12.510508 0 Loop time of 1.4927 on 1 procs for 706 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5105017688 -12.5105080268 -12.5105080268 Force two-norm initial, final = 0.0287652 1.72951e-09 Force max component initial, final = 0.0204369 5.52713e-10 Final line search alpha, max atom move = 0.5 2.76356e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 95.04 Neigh | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Comm | 0.016868 | 0.016868 | 0.016868 | 0.0 | 1.13 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.04 Other | | 0.05567 | | | 3.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1499309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499309 -12.507509 -12.507509 4.6191015 6.0664111 -4.7761119 12.567005 -12.507509 0 1499400 -12.507606 -12.507606 0.034804246 0.11119616 -0.41733085 0.41054743 -12.507606 0 1499500 -12.507608 -12.507608 -0.075958374 0.046544998 -0.08682677 -0.18759335 -12.507608 0 1499600 -12.507609 -12.507609 -0.21391645 -0.1521023 -0.31834525 -0.17130179 -12.507609 0 1499700 -12.507609 -12.507609 0.012652068 0.0061374892 0.019474168 0.012344546 -12.507609 0 1499800 -12.507609 -12.507609 0.0027963654 0.0059658083 0.010539544 -0.0081162558 -12.507609 0 1499900 -12.507609 -12.507609 -0.0028028617 -0.003013775 0.00032167851 -0.0057164886 -12.507609 0 1500000 -12.507609 -12.507609 -0.000289238 4.7155069e-05 -0.00082265348 -9.2215588e-05 -12.507609 0 1500015 -12.507609 -12.507609 3.6206438e-07 9.4369918e-07 1.6314481e-06 -1.4889542e-06 -12.507609 0 Loop time of 1.70432 on 1 procs for 706 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5075086456 -12.5076092518 -12.5076092518 Force two-norm initial, final = 0.0490581 3.06996e-07 Force max component initial, final = 0.0411399 6.85491e-08 Final line search alpha, max atom move = 0.5 3.42745e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 94.91 Neigh | 0.0020549 | 0.0020549 | 0.0020549 | 0.0 | 0.12 Comm | 0.028895 | 0.028895 | 0.028895 | 0.0 | 1.70 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.04 Other | | 0.05507 | | | 3.23 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1500015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500015 -12.501264 -12.501264 9.3770497 3.9029997 -3.0971409 27.32529 -12.501264 0 1500100 -12.501705 -12.501705 -0.99373775 -2.9414183 -0.078678365 0.038883448 -12.501705 0 1500200 -12.501708 -12.501708 0.13634044 0.23006577 0.056167454 0.12278809 -12.501708 0 1500300 -12.501708 -12.501708 2.1126417e-05 0.0054664633 -0.0024627803 -0.0029403038 -12.501708 0 1500400 -12.501708 -12.501708 -0.00019355393 -0.00013198854 -0.0001321242 -0.00031654905 -12.501708 0 1500486 -12.501708 -12.501708 -7.1223586e-05 -3.2923544e-05 -0.00010879059 -7.1956626e-05 -12.501708 0 Loop time of 1.028 on 1 procs for 471 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 = -12.5012643331 -12.5017081741 -12.5017081741 Force two-norm initial, final = 0.0928707 4.42896e-07 Force max component initial, final = 0.0894669 3.56323e-07 Final line search alpha, max atom move = 1 3.56323e-07 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95548 | 0.95548 | 0.95548 | 0.0 | 92.95 Neigh | 0.0070233 | 0.0070233 | 0.0070233 | 0.0 | 0.68 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 1.16 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.04 Other | | 0.05309 | | | 5.16 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 17 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 : 1500486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500486 -12.492882 -12.492882 13.517253 3.0492384 -1.4904332 38.992954 -12.492882 0 1500500 -12.493572 -12.493572 1.1803133 0.96888194 0.77587686 1.7961812 -12.493572 0 1500600 -12.493719 -12.493719 -0.73883884 -1.2822942 -0.70540287 -0.22881944 -12.493719 0 1500700 -12.493732 -12.493732 -0.0086946263 -0.34973122 -0.022532947 0.34618029 -12.493732 0 1500800 -12.493734 -12.493734 -0.079826111 -0.078901769 -0.056226856 -0.10434971 -12.493734 0 1500900 -12.493735 -12.493735 -0.01748138 -0.035870634 -0.059874801 0.043301294 -12.493735 0 1501000 -12.493735 -12.493735 -0.024700809 -0.035509364 -0.016261712 -0.02233135 -12.493735 0 1501100 -12.493735 -12.493735 -0.019508849 -0.0063872557 -0.036374233 -0.015765058 -12.493735 0 1501200 -12.493735 -12.493735 -0.001325135 -0.0017708675 -0.00092248704 -0.0012820505 -12.493735 0 1501300 -12.493735 -12.493735 -3.6787913e-06 -4.274161e-05 1.8171232e-05 1.3534004e-05 -12.493735 0 1501400 -12.493735 -12.493735 -0.00021844554 -5.9419842e-05 -0.00044381245 -0.00015210434 -12.493735 0 1501500 -12.493735 -12.493735 -6.7959401e-08 -1.5469907e-06 8.8922774e-07 4.5388479e-07 -12.493735 0 1501543 -12.493735 -12.493735 6.4921487e-10 1.0724224e-09 1.4523289e-09 -5.771067e-10 -12.493735 0 Loop time of 3.25833 on 1 procs for 1057 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4928815608 -12.4937351385 -12.4937351385 Force two-norm initial, final = 0.130916 6.94606e-10 Force max component initial, final = 0.127708 1.41971e-10 Final line search alpha, max atom move = 0.5 7.09855e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1154 | 3.1154 | 3.1154 | 0.0 | 95.61 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 0.35 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 0.80 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.04 Other | | 0.1042 | | | 3.20 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1501543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501543 -12.483724 -12.483724 15.757419 2.1603427 -0.29945795 45.411371 -12.483724 0 1501600 -12.484788 -12.484788 2.379551 3.0006551 2.0196463 2.1183517 -12.484788 0 1501700 -12.484817 -12.484817 -0.46689956 1.0848661 -2.6867537 0.20118896 -12.484817 0 1501800 -12.484834 -12.484834 0.2627304 0.23810245 0.04262388 0.50746487 -12.484834 0 1501900 -12.484834 -12.484834 -4.6210025e-06 0.00048859016 0.00019232867 -0.00069478184 -12.484834 0 1502000 -12.484834 -12.484834 2.3345145e-05 -0.00015707647 -0.001027883 0.0012549949 -12.484834 0 1502063 -12.484834 -12.484834 -9.8065268e-07 4.8023599e-07 -2.0171191e-06 -1.4050749e-06 -12.484834 0 Loop time of 1.20331 on 1 procs for 520 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4837241154 -12.4848340805 -12.4848340805 Force two-norm initial, final = 0.152061 1.29297e-08 Force max component initial, final = 0.148795 6.61255e-09 Final line search alpha, max atom move = 0.5 3.30628e-09 Iterations, force evaluations = 520 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 90.05 Neigh | 0.041296 | 0.041296 | 0.041296 | 0.0 | 3.43 Comm | 0.0387 | 0.0387 | 0.0387 | 0.0 | 3.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.04 Other | | 0.03907 | | | 3.25 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1502063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502063 -12.474821 -12.474821 15.951478 0.14359451 0.87664185 46.834199 -12.474821 0 1502100 -12.475904 -12.475904 1.8575396 2.1224748 3.2142984 0.23584567 -12.475904 0 1502200 -12.47597 -12.47597 -0.32951232 -1.4834173 0.14732785 0.34755252 -12.47597 0 1502300 -12.475971 -12.475971 0.0082653852 -0.0216669 0.036575722 0.0098873338 -12.475971 0 1502400 -12.475971 -12.475971 0.017377058 0.053246239 0.071755346 -0.072870411 -12.475971 0 1502500 -12.475971 -12.475971 0.017081964 0.025626612 0.01525118 0.010368101 -12.475971 0 1502600 -12.475971 -12.475971 -0.0018236171 -0.0036052743 -0.0011634588 -0.00070211832 -12.475971 0 1502700 -12.475971 -12.475971 -8.290133e-05 -0.0015871373 0.0037911108 -0.0024526774 -12.475971 0 1502800 -12.475971 -12.475971 0.0012097932 0.0029477702 0.0011539726 -0.00047236319 -12.475971 0 1502900 -12.475971 -12.475971 -8.5448201e-06 -1.1105277e-05 -3.0532311e-06 -1.1475952e-05 -12.475971 0 1503000 -12.475971 -12.475971 6.4982418e-08 -8.6933245e-08 1.6509814e-07 1.1678236e-07 -12.475971 0 1503100 -12.475971 -12.475971 3.9717375e-08 2.6761933e-07 6.6072877e-08 -2.1454008e-07 -12.475971 0 1503134 -12.475971 -12.475971 -9.5384536e-11 -1.3216726e-09 -1.4583235e-09 2.4938425e-09 -12.475971 0 Loop time of 2.27965 on 1 procs for 1071 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4748208196 -12.4759714243 -12.4759714243 Force two-norm initial, final = 0.156665 1.33257e-11 Force max component initial, final = 0.153538 8.17524e-12 Final line search alpha, max atom move = 0.5 4.08762e-12 Iterations, force evaluations = 1071 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1343 | 2.1343 | 2.1343 | 0.0 | 93.63 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 0.85 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 1.16 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.05 Other | | 0.09832 | | | 4.31 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1503134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503134 -12.466675 -12.466675 15.037477 -0.39306042 0.66842214 44.83707 -12.466675 0 1503200 -12.46768 -12.46768 -2.9637278 0.14448899 -3.9876325 -5.0480398 -12.46768 0 1503300 -12.467715 -12.467715 -0.3635967 -0.81796024 -0.15587788 -0.11695199 -12.467715 0 1503400 -12.467716 -12.467716 -0.021332841 -0.053678793 0.004149166 -0.014468897 -12.467716 0 1503500 -12.467716 -12.467716 -0.0061143351 -0.0084286338 -0.00052627283 -0.0093880986 -12.467716 0 1503600 -12.467716 -12.467716 0.0025194295 -0.00071655751 0.002098221 0.006176625 -12.467716 0 1503700 -12.467716 -12.467716 -0.0045415961 -0.0052879568 -0.0011400856 -0.0071967458 -12.467716 0 1503800 -12.467716 -12.467716 0.00051822165 0.0026564812 -0.0015608016 0.00045898538 -12.467716 0 1503900 -12.467716 -12.467716 0.0031117678 0.0036056799 0.0010102388 0.0047193846 -12.467716 0 1504000 -12.467716 -12.467716 5.5603489e-07 -2.0869796e-09 9.3929617e-07 7.3089548e-07 -12.467716 0 1504100 -12.467716 -12.467716 3.4490633e-08 3.3256989e-08 1.3293305e-08 5.6921605e-08 -12.467716 0 1504109 -12.467716 -12.467716 -8.9483691e-08 -1.4947361e-07 -8.3527944e-08 -3.544952e-08 -12.467716 0 Loop time of 1.97601 on 1 procs for 975 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 = -12.4666750276 -12.467715825 -12.467715825 Force two-norm initial, final = 0.149972 5.79325e-10 Force max component initial, final = 0.147072 4.90604e-10 Final line search alpha, max atom move = 1 4.90604e-10 Iterations, force evaluations = 975 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.865 | 1.865 | 1.865 | 0.0 | 94.38 Neigh | 0.011232 | 0.011232 | 0.011232 | 0.0 | 0.57 Comm | 0.023705 | 0.023705 | 0.023705 | 0.0 | 1.20 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.07501 | | | 3.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504109 -12.459544 -12.459544 13.490999 -2.1327211 1.1378857 41.467833 -12.459544 0 1504200 -12.4604 -12.4604 0.084703693 0.24088385 -0.48781114 0.50103837 -12.4604 0 1504300 -12.460409 -12.460409 0.37870287 0.37349547 0.18748245 0.57513068 -12.460409 0 1504400 -12.460413 -12.460413 -0.12920274 -0.020699156 0.068812715 -0.43572178 -12.460413 0 1504500 -12.460414 -12.460414 -0.013624604 -0.086204183 0.12760527 -0.0822749 -12.460414 0 1504600 -12.460414 -12.460414 -0.0004031769 -0.00081092401 -0.00069975439 0.0003011477 -12.460414 0 1504620 -12.460414 -12.460414 0.00011408318 0.00028054065 -0.00037259317 0.00043430206 -12.460414 0 Loop time of 1.14194 on 1 procs for 511 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 = -12.4595444121 -12.4604138178 -12.4604138178 Force two-norm initial, final = 0.138823 2.48025e-06 Force max component initial, final = 0.136095 1.42532e-06 Final line search alpha, max atom move = 1 1.42532e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 93.04 Neigh | 0.0093985 | 0.0093985 | 0.0093985 | 0.0 | 0.82 Comm | 0.01282 | 0.01282 | 0.01282 | 0.0 | 1.12 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.05664 | | | 4.96 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1504620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504620 -12.453464 -12.453464 11.350881 -2.1788754 0.73679585 35.494722 -12.453464 0 1504700 -12.454107 -12.454107 0.47681139 0.48976747 0.54661771 0.394049 -12.454107 0 1504800 -12.454118 -12.454118 0.042415104 0.02403542 0.029012963 0.074196929 -12.454118 0 1504900 -12.454118 -12.454118 -0.064234597 -0.071355202 0.16203315 -0.28338174 -12.454118 0 1505000 -12.454118 -12.454118 0.036451291 0.020881251 0.064181562 0.024291061 -12.454118 0 1505100 -12.454118 -12.454118 0.028378965 0.054296638 0.013727326 0.017112931 -12.454118 0 1505200 -12.454118 -12.454118 -0.00025584486 0.0041990083 -0.013425122 0.0084585791 -12.454118 0 1505300 -12.454118 -12.454118 0.0018070555 0.004181837 0.0014269219 -0.00018759261 -12.454118 0 1505400 -12.454118 -12.454118 -5.4344245e-05 -0.00010094275 -8.8503286e-05 2.6413301e-05 -12.454118 0 1505417 -12.454118 -12.454118 -0.0002984399 -0.00032274146 -0.00039203935 -0.0001805389 -12.454118 0 Loop time of 1.61602 on 1 procs for 797 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 = -12.4534644388 -12.4541184446 -12.4541184446 Force two-norm initial, final = 0.118951 1.82876e-06 Force max component initial, final = 0.116551 1.28782e-06 Final line search alpha, max atom move = 1 1.28782e-06 Iterations, force evaluations = 797 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 93.45 Neigh | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.67 Comm | 0.034554 | 0.034554 | 0.034554 | 0.0 | 2.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.05957 | | | 3.69 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1505417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505417 -12.448372 -12.448372 8.8267498 -2.7642808 0.2371235 29.007407 -12.448372 0 1505500 -12.448831 -12.448831 -0.14383292 -0.71154872 0.72972322 -0.44967325 -12.448831 0 1505600 -12.448835 -12.448835 0.030248992 -0.10320853 0.053013138 0.14094237 -12.448835 0 1505700 -12.448837 -12.448837 0.11338969 -0.045846586 0.25904292 0.12697274 -12.448837 0 1505800 -12.448839 -12.448839 -0.13438547 0.25332451 -0.041277405 -0.61520353 -12.448839 0 1505900 -12.448839 -12.448839 0.019609156 -0.0037087228 -0.061372806 0.123909 -12.448839 0 1506000 -12.448839 -12.448839 0.046053457 0.017120635 0.045001967 0.07603777 -12.448839 0 1506100 -12.448839 -12.448839 0.0059104408 0.0064834493 0.0069343455 0.0043135276 -12.448839 0 1506200 -12.448839 -12.448839 0.010304342 0.012855999 -0.0038545565 0.021911584 -12.448839 0 1506300 -12.448839 -12.448839 0.0011467381 0.0014214169 0.0083394872 -0.0063206899 -12.448839 0 1506400 -12.448839 -12.448839 -0.00061629313 -0.00034090795 -0.0024353106 0.00092733918 -12.448839 0 1506500 -12.448839 -12.448839 0.00073748647 0.0011513757 0.00036826838 0.0006928153 -12.448839 0 1506600 -12.448839 -12.448839 9.662816e-05 0.0001159317 0.00015105885 2.2893934e-05 -12.448839 0 Loop time of 2.71189 on 1 procs for 1183 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 = -12.4483720477 -12.4488391977 -12.4488391977 Force two-norm initial, final = 0.0975327 6.62472e-07 Force max component initial, final = 0.0952919 4.96415e-07 Final line search alpha, max atom move = 1 4.96415e-07 Iterations, force evaluations = 1183 2363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5744 | 2.5744 | 2.5744 | 0.0 | 94.93 Neigh | 0.010714 | 0.010714 | 0.010714 | 0.0 | 0.40 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 1.08 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.05 Other | | 0.096 | | | 3.54 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1506600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506600 -12.444281 -12.444281 6.9805648 -2.5545592 0.11772879 23.378525 -12.444281 0 1506700 -12.44458 -12.44458 0.27045983 0.2059496 0.24979524 0.35563465 -12.44458 0 1506800 -12.444581 -12.444581 0.011074569 -0.016934664 -0.0094725434 0.059630915 -12.444581 0 1506900 -12.444582 -12.444582 0.0013876447 -0.016359252 -0.013646605 0.034168791 -12.444582 0 1507000 -12.444582 -12.444582 0.030114565 0.0013080095 0.0025945741 0.08644111 -12.444582 0 1507100 -12.444582 -12.444582 -0.0014724651 -0.003768648 -0.0032331952 0.0025844479 -12.444582 0 1507200 -12.444582 -12.444582 -0.0010939268 -0.0015906993 -0.0014198589 -0.00027122228 -12.444582 0 1507300 -12.444582 -12.444582 -0.00076485191 -0.00040695239 -0.00048566299 -0.0014019404 -12.444582 0 1507400 -12.444582 -12.444582 7.1283628e-05 0.00012682323 1.4547773e-05 7.247988e-05 -12.444582 0 1507500 -12.444582 -12.444582 1.9021641e-06 6.6602716e-06 -2.6467606e-06 1.6929814e-06 -12.444582 0 1507600 -12.444582 -12.444582 -4.4418603e-07 -1.1958295e-07 -5.7565999e-07 -6.3731515e-07 -12.444582 0 1507640 -12.444582 -12.444582 -2.5227065e-08 9.0210553e-08 -6.5232588e-08 -1.0065916e-07 -12.444582 0 Loop time of 2.27077 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4442806437 -12.4445817359 -12.4445817359 Force two-norm initial, final = 0.0787353 6.20476e-10 Force max component initial, final = 0.0768304 3.30799e-10 Final line search alpha, max atom move = 1 3.30799e-10 Iterations, force evaluations = 1040 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1457 | 2.1457 | 2.1457 | 0.0 | 94.49 Neigh | 0.010278 | 0.010278 | 0.010278 | 0.0 | 0.45 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 1.17 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Other | | 0.08696 | | | 3.83 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507640 -12.44111 -12.44111 5.9036242 -1.648022 0.42450074 18.934394 -12.44111 0 1507700 -12.441293 -12.441293 0.45328599 0.075156327 0.90062046 0.3840812 -12.441293 0 1507800 -12.441302 -12.441302 -0.018805345 -0.042954533 -0.059244199 0.045782698 -12.441302 0 1507900 -12.441302 -12.441302 0.0037223899 -0.026316254 0.017274249 0.020209175 -12.441302 0 1508000 -12.441302 -12.441302 -8.8348848e-05 -4.6312781e-05 -6.439959e-05 -0.00015433417 -12.441302 0 1508100 -12.441302 -12.441302 1.5924771e-06 -4.413337e-06 3.8908307e-06 5.2999376e-06 -12.441302 0 1508141 -12.441302 -12.441302 2.9401855e-08 4.1427084e-07 -2.2179252e-07 -1.0427276e-07 -12.441302 0 Loop time of 1.25885 on 1 procs for 501 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 = -12.4411100988 -12.4413021281 -12.4413021281 Force two-norm initial, final = 0.0635822 2.70064e-09 Force max component initial, final = 0.062244 1.36223e-09 Final line search alpha, max atom move = 1 1.36223e-09 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1948 | 1.1948 | 1.1948 | 0.0 | 94.91 Neigh | 0.0086064 | 0.0086064 | 0.0086064 | 0.0 | 0.68 Comm | 0.013067 | 0.013067 | 0.013067 | 0.0 | 1.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.04 Other | | 0.04169 | | | 3.31 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1508141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508141 -12.438849 -12.438849 4.2107604 -1.234413 0.29991541 13.566779 -12.438849 0 1508200 -12.438947 -12.438947 -0.21656038 -0.19397452 -0.022049242 -0.43365739 -12.438947 0 1508300 -12.438949 -12.438949 -0.0018830277 -0.0065037775 -0.0050337393 0.0058884337 -12.438949 0 1508400 -12.438949 -12.438949 -1.7238594e-05 0.0014850339 6.6301129e-06 -0.0015433798 -12.438949 0 1508471 -12.438949 -12.438949 4.341663e-05 -0.00018148595 0.0002033569 0.00010837894 -12.438949 0 Loop time of 1.25938 on 1 procs for 330 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 = -12.43884858 -12.4389486605 -12.4389486605 Force two-norm initial, final = 0.0455749 1.05715e-06 Force max component initial, final = 0.0446102 6.6879e-07 Final line search alpha, max atom move = 1 6.6879e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 94.60 Neigh | 0.0054588 | 0.0054588 | 0.0054588 | 0.0 | 0.43 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 2.82 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.03 Other | | 0.02667 | | | 2.12 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1508471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508471 -12.43745 -12.43745 2.5913179 -0.77504506 0.17572166 8.3732771 -12.43745 0 1508500 -12.437484 -12.437484 1.2031209 2.1240351 0.41460026 1.0707272 -12.437484 0 1508600 -12.437488 -12.437488 0.10359297 0.089307181 0.1928607 0.028611046 -12.437488 0 1508700 -12.437489 -12.437489 0.029455696 0.087737241 0.017370409 -0.016740562 -12.437489 0 1508800 -12.437489 -12.437489 0.012308209 0.014438785 0.038961399 -0.016475556 -12.437489 0 1508900 -12.437489 -12.437489 -0.0011632037 -0.0024762519 -0.001793993 0.00078063395 -12.437489 0 1509000 -12.437489 -12.437489 -0.00093518734 0.0012368043 -0.0021359785 -0.0019063878 -12.437489 0 1509085 -12.437489 -12.437489 0.00040143957 0.00053562081 0.0006269006 4.1797291e-05 -12.437489 0 Loop time of 1.20277 on 1 procs for 614 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 = -12.4374498995 -12.4374886468 -12.4374886468 Force two-norm initial, final = 0.0281328 2.722e-06 Force max component initial, final = 0.0275381 2.06198e-06 Final line search alpha, max atom move = 1 2.06198e-06 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.14 | 1.14 | 1.14 | 0.0 | 94.78 Neigh | 0.0028656 | 0.0028656 | 0.0028656 | 0.0 | 0.24 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 1.15 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.04542 | | | 3.78 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509085 -12.436894 -12.436894 1.0354078 -0.2963393 0.054243158 3.3483195 -12.436894 0 1509100 -12.436899 -12.436899 -0.20306488 0.084484383 -0.29649496 -0.39718407 -12.436899 0 1509200 -12.4369 -12.4369 0.025216792 0.088276689 0.0029482719 -0.015574584 -12.4369 0 1509300 -12.4369 -12.4369 -0.024857974 -0.018210272 -0.034814526 -0.021549125 -12.4369 0 1509400 -12.4369 -12.4369 -0.0026145484 1.5204628e-05 0.0060261428 -0.013884993 -12.4369 0 1509500 -12.4369 -12.4369 -0.0022613448 -0.0038852686 -0.0025460423 -0.00035272346 -12.4369 0 1509598 -12.4369 -12.4369 0.00056544661 -0.00012039775 0.00062318126 0.0011935563 -12.4369 0 Loop time of 1.06306 on 1 procs for 513 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 = -12.4368937144 -12.436900022 -12.436900022 Force two-norm initial, final = 0.0112454 4.45757e-06 Force max component initial, final = 0.0110133 3.92584e-06 Final line search alpha, max atom move = 1 3.92584e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 94.83 Neigh | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.14 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 1.16 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.05 Other | | 0.04055 | | | 3.81 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1509598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509598 -12.437172 -12.437172 -0.47096791 0.17741612 -0.064430063 -1.5258898 -12.437172 0 1509600 -12.437172 -12.437172 -0.095345613 -0.13375689 -0.13985566 -0.012424285 -12.437172 0 1509700 -12.437173 -12.437173 -0.0018903486 -0.0014221709 -0.0025862576 -0.0016626174 -12.437173 0 1509800 -12.437173 -12.437173 3.3447199e-05 -4.97773e-05 5.7733056e-05 9.238584e-05 -12.437173 0 1509814 -12.437173 -12.437173 0.00026203366 0.00022809164 0.00039286679 0.00016514254 -12.437173 0 Loop time of 0.412079 on 1 procs for 216 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 = -12.4371720956 -12.4371734269 -12.4371734269 Force two-norm initial, final = 0.00514206 1.60865e-06 Force max component initial, final = 0.00501918 1.29225e-06 Final line search alpha, max atom move = 1 1.29225e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39087 | 0.39087 | 0.39087 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048609 | 0.0048609 | 0.0048609 | 0.0 | 1.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.05 Other | | 0.01609 | | | 3.90 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509814 -12.43829 -12.43829 -1.9421953 0.6296522 -0.17993205 -6.276306 -12.43829 0 1509900 -12.438313 -12.438313 0.19902648 0.16977376 0.18145659 0.24584909 -12.438313 0 1510000 -12.438313 -12.438313 0.035473608 0.03952975 0.037771619 0.029119456 -12.438313 0 1510100 -12.438313 -12.438313 0.015145252 0.022260543 0.02328309 -0.00010787779 -12.438313 0 1510200 -12.438313 -12.438313 0.0088950685 0.00086617813 -0.00026624665 0.026085274 -12.438313 0 1510300 -12.438313 -12.438313 0.0057220876 0.0052651859 0.0050750452 0.0068260316 -12.438313 0 1510400 -12.438313 -12.438313 2.4309512e-05 -1.4410335e-05 0.000282647 -0.00019530813 -12.438313 0 1510500 -12.438313 -12.438313 -0.00030550567 0.00020607754 -0.00033718142 -0.00078541312 -12.438313 0 1510506 -12.438313 -12.438313 -5.6702097e-05 -0.00017382466 -0.00015211695 0.00015583532 -12.438313 0 Loop time of 1.32685 on 1 procs for 692 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 = -12.4382899519 -12.4383129116 -12.4383129116 Force two-norm initial, final = 0.0211064 9.68058e-07 Force max component initial, final = 0.0206445 5.71701e-07 Final line search alpha, max atom move = 1 5.71701e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 94.96 Neigh | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.13 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 1.15 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.04902 | | | 3.69 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1510506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510506 -12.440265 -12.440265 -3.3907565 1.0406989 -0.29199291 -10.920976 -12.440265 0 1510600 -12.440335 -12.440335 -0.20473661 0.041345532 -0.17013527 -0.48542008 -12.440335 0 1510700 -12.440336 -12.440336 -0.0021102939 0.00026565593 -0.0059211141 -0.00067542344 -12.440336 0 1510800 -12.440336 -12.440336 -0.00060135869 -0.00076575341 -5.3877783e-05 -0.00098444487 -12.440336 0 1510866 -12.440336 -12.440336 5.4297742e-08 1.0535e-05 -3.9534091e-06 -6.4186976e-06 -12.440336 0 Loop time of 0.724354 on 1 procs for 360 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4402646963 -12.4403356079 -12.4403356079 Force two-norm initial, final = 0.0367064 7.2236e-08 Force max component initial, final = 0.0359188 3.46433e-08 Final line search alpha, max atom move = 0.5 1.73216e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68391 | 0.68391 | 0.68391 | 0.0 | 94.42 Neigh | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 0.42 Comm | 0.0090919 | 0.0090919 | 0.0090919 | 0.0 | 1.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.05 Other | | 0.02791 | | | 3.85 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1510866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510866 -12.443125 -12.443125 -4.8263057 1.3931474 -0.3982944 -15.47377 -12.443125 0 1510900 -12.443254 -12.443254 -0.21623063 1.5156385 -0.81760024 -1.3467302 -12.443254 0 1511000 -12.443269 -12.443269 0.21391075 0.43265772 0.70190588 -0.49283135 -12.443269 0 1511100 -12.44327 -12.44327 0.024895043 -0.010157834 -0.093502844 0.17834581 -12.44327 0 1511200 -12.44327 -12.44327 0.012537862 0.089582817 -0.035171884 -0.016797348 -12.44327 0 1511300 -12.44327 -12.44327 -0.01469211 0.030242185 -0.037057142 -0.037261374 -12.44327 0 1511400 -12.44327 -12.44327 0.017384031 0.0085703007 0.030957431 0.012624362 -12.44327 0 1511500 -12.44327 -12.44327 -0.0016792819 -0.0027699893 -0.0012007335 -0.0010671228 -12.44327 0 1511600 -12.44327 -12.44327 -5.8877809e-05 -0.00012730612 -7.9062753e-05 2.9735442e-05 -12.44327 0 1511700 -12.44327 -12.44327 -5.4993299e-06 5.9374713e-05 0.00010425471 -0.00018012741 -12.44327 0 1511800 -12.44327 -12.44327 1.8155554e-07 6.1924398e-08 -1.191069e-07 6.0184913e-07 -12.44327 0 1511900 -12.44327 -12.44327 -2.9400895e-09 -3.3047514e-09 -3.2221257e-09 -2.2933915e-09 -12.44327 0 1511927 -12.44327 -12.44327 8.5641514e-12 -5.0376024e-10 7.2438724e-10 -1.9493454e-10 -12.44327 0 Loop time of 3.01982 on 1 procs for 1061 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4431249342 -12.4432702132 -12.4432702132 Force two-norm initial, final = 0.0519818 7.43487e-12 Force max component initial, final = 0.0508846 2.38161e-12 Final line search alpha, max atom move = 0.5 1.19081e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8901 | 2.8901 | 2.8901 | 0.0 | 95.70 Neigh | 0.0051739 | 0.0051739 | 0.0051739 | 0.0 | 0.17 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 0.88 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.09679 | | | 3.21 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1511927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511927 -12.446907 -12.446907 -6.2539329 1.6647154 -0.49642411 -19.93009 -12.446907 0 1512000 -12.447144 -12.447144 -0.29265867 0.060285947 -0.65377872 -0.28448324 -12.447144 0 1512100 -12.44715 -12.44715 0.25328427 0.56219344 0.031198288 0.16646107 -12.44715 0 1512200 -12.447151 -12.447151 0.17844951 0.061981895 0.11899029 0.35437635 -12.447151 0 1512300 -12.447153 -12.447153 -0.15334063 -0.21670487 -0.17427324 -0.069043776 -12.447153 0 1512400 -12.447154 -12.447154 -0.009645076 -0.02481307 -0.030403475 0.026281316 -12.447154 0 1512500 -12.447154 -12.447154 -0.012978792 -0.019437958 -0.013112814 -0.0063856023 -12.447154 0 1512600 -12.447154 -12.447154 -0.0019668886 -0.00024298452 -0.0021204428 -0.0035372386 -12.447154 0 1512700 -12.447154 -12.447154 -0.00016428172 -0.00019738929 0.00031191951 -0.00060737537 -12.447154 0 1512800 -12.447154 -12.447154 -2.2727965e-06 -3.0553195e-06 -4.7732869e-06 1.0102168e-06 -12.447154 0 1512900 -12.447154 -12.447154 6.4114881e-10 -1.0560439e-09 -9.2548739e-10 3.9049777e-09 -12.447154 0 1512946 -12.447154 -12.447154 -1.3941887e-09 1.0781404e-08 2.0373311e-09 -1.7001301e-08 -12.447154 0 Loop time of 2.20845 on 1 procs for 1019 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4469074051 -12.4471535615 -12.4471535615 Force two-norm initial, final = 0.0669121 6.70047e-11 Force max component initial, final = 0.0655239 5.58949e-11 Final line search alpha, max atom move = 1 5.58949e-11 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0959 | 2.0959 | 2.0959 | 0.0 | 94.90 Neigh | 0.0068054 | 0.0068054 | 0.0068054 | 0.0 | 0.31 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 1.16 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.05 Other | | 0.07868 | | | 3.56 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512946 -12.451688 -12.451688 -7.0144843 2.6879575 -0.44925109 -23.282159 -12.451688 0 1513000 -12.452033 -12.452033 0.11504517 0.13459653 0.093216178 0.11732281 -12.452033 0 1513100 -12.452043 -12.452043 0.24496717 0.56735237 0.10894851 0.058600617 -12.452043 0 1513200 -12.452045 -12.452045 0.052677117 0.024067719 0.033026043 0.10093759 -12.452045 0 1513300 -12.452046 -12.452046 -0.011548246 -0.018301514 -0.01228583 -0.0040573932 -12.452046 0 1513400 -12.452046 -12.452046 -0.023011595 -0.014535572 -0.025109601 -0.029389613 -12.452046 0 1513500 -12.452046 -12.452046 -0.020809196 -0.025146514 -0.023520414 -0.013760659 -12.452046 0 1513600 -12.452046 -12.452046 -0.0050599944 -0.0031571525 -0.0030532992 -0.0089695316 -12.452046 0 1513700 -12.452046 -12.452046 0.0010905567 0.00070418038 0.0018493201 0.00071816958 -12.452046 0 1513785 -12.452046 -12.452046 -4.7558564e-06 -1.7325475e-06 3.2111087e-06 -1.574613e-05 -12.452046 0 Loop time of 2.39016 on 1 procs for 839 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 = -12.4516884086 -12.4520456374 -12.4520456374 Force two-norm initial, final = 0.0784746 8.41541e-08 Force max component initial, final = 0.0765216 5.17536e-08 Final line search alpha, max atom move = 1 5.17536e-08 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.276 | 2.276 | 2.276 | 0.0 | 95.22 Neigh | 0.012124 | 0.012124 | 0.012124 | 0.0 | 0.51 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 0.88 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.04 Other | | 0.07998 | | | 3.35 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1513785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513785 -12.45745 -12.45745 -9.0618646 1.8192187 -0.64327667 -28.361536 -12.45745 0 1513800 -12.45789 -12.45789 -2.6419365 -2.5442174 2.3542775 -7.7358696 -12.45789 0 1513900 -12.457965 -12.457965 0.33740673 0.76819884 0.095260899 0.14876045 -12.457965 0 1514000 -12.457968 -12.457968 -0.096974963 0.10720767 0.21675109 -0.61488365 -12.457968 0 1514100 -12.457971 -12.457971 -0.054307026 -0.060980155 -0.023456654 -0.078484268 -12.457971 0 1514200 -12.457971 -12.457971 0.026349235 0.03643624 0.0057312899 0.036880176 -12.457971 0 1514288 -12.457971 -12.457971 2.669047e-05 -1.0104138e-05 3.5461247e-05 5.4714302e-05 -12.457971 0 Loop time of 1.32278 on 1 procs for 503 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4574501426 -12.4579714772 -12.4579714772 Force two-norm initial, final = 0.0950712 6.88682e-07 Force max component initial, final = 0.0931842 1.7977e-07 Final line search alpha, max atom move = 0.5 8.9885e-08 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2356 | 1.2356 | 1.2356 | 0.0 | 93.41 Neigh | 0.033121 | 0.033121 | 0.033121 | 0.0 | 2.50 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 1.01 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.04 Other | | 0.04016 | | | 3.04 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514288 -12.464224 -12.464224 -10.027687 2.3142733 -0.43916266 -31.958171 -12.464224 0 1514300 -12.464769 -12.464769 -0.22050481 -0.043385211 -0.52764748 -0.090481741 -12.464769 0 1514400 -12.4649 -12.4649 0.073644424 -0.0012536461 -0.012559707 0.23474662 -12.4649 0 1514500 -12.464902 -12.464902 -0.10539206 -0.16238948 -0.092799506 -0.060987179 -12.464902 0 1514600 -12.464902 -12.464902 -0.0038481893 0.0053081541 -0.0047307619 -0.01212196 -12.464902 0 1514700 -12.464902 -12.464902 -0.0019990587 -0.0012386181 -0.00077137008 -0.0039871879 -12.464902 0 1514800 -12.464902 -12.464902 -0.0011599441 -0.0021425553 -0.0014437879 0.00010651081 -12.464902 0 1514900 -12.464902 -12.464902 1.6860266e-05 -4.1021511e-05 -0.00014543014 0.00023703245 -12.464902 0 1514961 -12.464902 -12.464902 -1.2779699e-05 -0.00013188189 -0.00034252141 0.0004360642 -12.464902 0 Loop time of 1.47213 on 1 procs for 673 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4642243381 -12.4649022464 -12.4649022464 Force two-norm initial, final = 0.107166 1.87901e-06 Force max component initial, final = 0.104956 1.43216e-06 Final line search alpha, max atom move = 1 1.43216e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 94.21 Neigh | 0.016246 | 0.016246 | 0.016246 | 0.0 | 1.10 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 1.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.05 Other | | 0.05128 | | | 3.48 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1514961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514961 -12.472024 -12.472024 -11.554707 1.186567 -0.59465082 -35.256038 -12.472024 0 1515000 -12.472816 -12.472816 -0.1210832 -0.14221413 0.14492414 -0.36595962 -12.472816 0 1515100 -12.472864 -12.472864 -0.19651468 -0.77697742 -0.13586442 0.3232978 -12.472864 0 1515200 -12.472866 -12.472866 0.032169049 0.23119037 -0.035469276 -0.099213946 -12.472866 0 1515300 -12.472866 -12.472866 -0.23391477 -0.11697891 -0.36083576 -0.22392965 -12.472866 0 1515400 -12.472867 -12.472867 -0.02605675 -0.034173913 -0.035745642 -0.0082506932 -12.472867 0 1515500 -12.472867 -12.472867 -0.0055237942 -0.0055444889 -0.00014764004 -0.010879254 -12.472867 0 1515600 -12.472867 -12.472867 -0.00022539484 -3.5206629e-05 -2.7621559e-05 -0.00061335633 -12.472867 0 1515668 -12.472867 -12.472867 4.280385e-07 3.4123155e-07 -1.9162428e-07 1.1345082e-06 -12.472867 0 Loop time of 1.56967 on 1 procs for 707 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4720235778 -12.4728669499 -12.4728669499 Force two-norm initial, final = 0.117988 7.31116e-08 Force max component initial, final = 0.115733 1.4448e-08 Final line search alpha, max atom move = 0.5 7.22398e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 92.86 Neigh | 0.011703 | 0.011703 | 0.011703 | 0.0 | 0.75 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 1.13 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.04 Other | | 0.08183 | | | 5.21 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515668 -12.480674 -12.480674 -12.096894 0.58578346 -0.35614459 -36.52032 -12.480674 0 1515700 -12.481511 -12.481511 -0.85395613 -2.9600075 1.1586252 -0.7604861 -12.481511 0 1515800 -12.481623 -12.481623 1.0489981 2.5268423 -0.27036496 0.89051697 -12.481623 0 1515900 -12.481642 -12.481642 -0.080713905 -0.12758586 -0.041882766 -0.072673088 -12.481642 0 1516000 -12.481642 -12.481642 0.01636966 0.059816527 0.023250023 -0.033957569 -12.481642 0 1516100 -12.481642 -12.481642 0.00080454213 0.0033396639 -0.0003464639 -0.00057957363 -12.481642 0 1516200 -12.481642 -12.481642 -0.0019532049 -0.0053996401 -0.0017247009 0.0012647262 -12.481642 0 1516267 -12.481642 -12.481642 -0.0001774294 -0.00028014167 -0.00059057741 0.00033843088 -12.481642 0 Loop time of 1.38481 on 1 procs for 599 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 = -12.4806738054 -12.4816421632 -12.4816421632 Force two-norm initial, final = 0.122243 3.25964e-06 Force max component initial, final = 0.119817 1.93661e-06 Final line search alpha, max atom move = 1 1.93661e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2925 | 1.2925 | 1.2925 | 0.0 | 93.34 Neigh | 0.029366 | 0.029366 | 0.029366 | 0.0 | 2.12 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 1.19 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.04581 | | | 3.31 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1516267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516267 -12.489783 -12.489783 -13.059389 -1.4572668 -0.044528579 -37.676373 -12.489783 0 1516300 -12.49071 -12.49071 -0.34997968 0.16761433 -0.33835013 -0.87920323 -12.49071 0 1516400 -12.490775 -12.490775 0.026177263 0.14680159 0.085872073 -0.15414187 -12.490775 0 1516500 -12.490776 -12.490776 0.00076892084 -0.079032823 -0.033530618 0.1148702 -12.490776 0 1516600 -12.490776 -12.490776 -0.0071486856 -0.021075317 0.005113123 -0.005483863 -12.490776 0 1516700 -12.490776 -12.490776 0.0091462603 0.022780049 0.005840801 -0.0011820696 -12.490776 0 1516800 -12.490776 -12.490776 0.00063973169 0.00084886733 0.00012456946 0.00094575828 -12.490776 0 1516900 -12.490776 -12.490776 0.00010505851 0.0010144086 -0.0019148263 0.0012155933 -12.490776 0 1517000 -12.490776 -12.490776 9.9032437e-06 9.5722712e-06 1.0587912e-05 9.5495482e-06 -12.490776 0 1517100 -12.490776 -12.490776 4.6296375e-08 8.8689683e-08 2.6594864e-08 2.3604579e-08 -12.490776 0 1517200 -12.490776 -12.490776 1.6843974e-10 8.4528539e-10 -8.2228851e-11 -2.5773732e-10 -12.490776 0 1517206 -12.490776 -12.490776 -1.2071901e-09 -7.0850093e-10 -5.3297306e-10 -2.3800963e-09 -12.490776 0 Loop time of 1.79466 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4897828804 -12.4907758208 -12.4907758208 Force two-norm initial, final = 0.126084 8.77626e-12 Force max component initial, final = 0.12354 7.80475e-12 Final line search alpha, max atom move = 1 7.80475e-12 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6862 | 1.6862 | 1.6862 | 0.0 | 93.96 Neigh | 0.016238 | 0.016238 | 0.016238 | 0.0 | 0.90 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 1.25 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.05 Other | | 0.06868 | | | 3.83 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1517206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517206 -12.498535 -12.498535 -11.971481 -2.0056691 0.80663947 -34.715414 -12.498535 0 1517300 -12.49938 -12.49938 -0.54772936 -1.2215455 0.44229811 -0.86394073 -12.49938 0 1517400 -12.499385 -12.499385 0.019501731 -0.005417225 0.060203964 0.0037184529 -12.499385 0 1517500 -12.499385 -12.499385 -0.0051594945 0.0081656735 0.0035033289 -0.027147486 -12.499385 0 1517600 -12.499385 -12.499385 -0.076692234 -0.1257111 -0.036844182 -0.06752142 -12.499385 0 1517700 -12.499385 -12.499385 0.0040861044 0.041251541 -0.041884253 0.012891025 -12.499385 0 1517800 -12.499385 -12.499385 0.0010031765 1.7434946e-05 0.0023176604 0.00067443417 -12.499385 0 1517830 -12.499385 -12.499385 0.00042664756 0.00032621134 0.00020181417 0.00075191718 -12.499385 0 Loop time of 1.25095 on 1 procs for 624 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 = -12.4985345475 -12.4993850369 -12.4993850369 Force two-norm initial, final = 0.116316 3.4274e-06 Force max component initial, final = 0.113769 2.46438e-06 Final line search alpha, max atom move = 1 2.46438e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 93.35 Neigh | 0.019825 | 0.019825 | 0.019825 | 0.0 | 1.58 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 1.26 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.04682 | | | 3.74 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1517830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517830 -12.50581 -12.50581 -9.477115 -2.7908006 2.1341819 -27.774726 -12.50581 0 1517900 -12.506329 -12.506329 1.2328994 2.0061017 0.58395103 1.1086456 -12.506329 0 1518000 -12.506346 -12.506346 0.2413299 0.95840392 0.42120529 -0.65561952 -12.506346 0 1518100 -12.50635 -12.50635 -0.11415384 -0.17288452 0.15244948 -0.32202648 -12.50635 0 1518200 -12.506352 -12.506352 0.023426078 0.068898727 0.39303138 -0.39165187 -12.506352 0 1518300 -12.506352 -12.506352 0.00066661181 -0.0033398687 -0.0015224515 0.0068621556 -12.506352 0 1518400 -12.506352 -12.506352 0.0058203575 -0.00023263661 0.0085529498 0.0091407593 -12.506352 0 1518500 -12.506352 -12.506352 0.00087700649 0.0056015587 -0.00030840103 -0.0026621382 -12.506352 0 1518600 -12.506352 -12.506352 -0.0011699613 -8.2747816e-05 -6.7195372e-05 -0.0033599406 -12.506352 0 1518700 -12.506352 -12.506352 -6.9469649e-06 -2.0469492e-05 -5.2496095e-05 5.2124692e-05 -12.506352 0 1518800 -12.506352 -12.506352 -2.8279743e-07 -2.6545279e-07 -6.8059199e-08 -5.1488029e-07 -12.506352 0 1518900 -12.506352 -12.506352 -4.7399021e-10 -5.1197176e-09 3.3744037e-09 3.2334322e-10 -12.506352 0 1518904 -12.506352 -12.506352 2.3287381e-11 -2.8992223e-10 -4.6221607e-10 8.2200044e-10 -12.506352 0 Loop time of 2.09195 on 1 procs for 1074 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.505810356 -12.5063521778 -12.5063521778 Force two-norm initial, final = 0.0936087 6.58968e-12 Force max component initial, final = 0.0909792 2.6928e-12 Final line search alpha, max atom move = 0.5 1.3464e-12 Iterations, force evaluations = 1074 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9597 | 1.9597 | 1.9597 | 0.0 | 93.68 Neigh | 0.012515 | 0.012515 | 0.012515 | 0.0 | 0.60 Comm | 0.024865 | 0.024865 | 0.024865 | 0.0 | 1.19 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.05 Other | | 0.0936 | | | 4.47 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1518904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518904 -12.510346 -12.510346 -6.0845075 -5.0500542 3.6052304 -16.808699 -12.510346 0 1519000 -12.510538 -12.510538 0.2677004 -0.29910631 0.24540758 0.85679992 -12.510538 0 1519100 -12.51054 -12.51054 -0.043823526 0.033987204 0.021545762 -0.18700354 -12.51054 0 1519200 -12.51054 -12.51054 -0.03993488 0.0065290803 0.011267448 -0.13760117 -12.51054 0 1519300 -12.51054 -12.51054 -0.017058806 -0.039523443 -0.031666412 0.020013437 -12.51054 0 1519400 -12.510541 -12.510541 0.00067464891 -0.0050710239 0.008015197 -0.00092022636 -12.510541 0 1519500 -12.510541 -12.510541 0.00010131499 0.0070619228 -0.010326543 0.0035685648 -12.510541 0 1519600 -12.510541 -12.510541 -7.9660734e-05 -5.4877853e-05 -0.00019697488 1.2870533e-05 -12.510541 0 1519610 -12.510541 -12.510541 -4.9554335e-08 -8.6159409e-08 2.2544436e-06 -2.3169472e-06 -12.510541 0 Loop time of 2.0099 on 1 procs for 706 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5103455516 -12.5105405089 -12.5105405089 Force two-norm initial, final = 0.059785 2.1743e-07 Force max component initial, final = 0.0550389 4.45993e-08 Final line search alpha, max atom move = 0.5 2.22996e-08 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9126 | 1.9126 | 1.9126 | 0.0 | 95.16 Neigh | 0.0091023 | 0.0091023 | 0.0091023 | 0.0 | 0.45 Comm | 0.033367 | 0.033367 | 0.033367 | 0.0 | 1.66 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.03 Other | | 0.054 | | | 2.69 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1519610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519610 -12.511331 -12.511331 -1.6052842 -6.1496118 5.3189364 -3.9851771 -12.511331 0 1519700 -12.511341 -12.511341 0.036822237 -0.011401098 0.089154742 0.032713067 -12.511341 0 1519800 -12.511341 -12.511341 0.022144 0.048026323 -0.00039330799 0.018798986 -12.511341 0 1519900 -12.511341 -12.511341 0.0041539819 0.0016597106 0.0068244516 0.0039777836 -12.511341 0 1520000 -12.511341 -12.511341 0.00087835911 -0.00091809198 -0.0013236745 0.0048768438 -12.511341 0 1520100 -12.511341 -12.511341 0.0012014163 0.00056067972 0.00060381407 0.002439755 -12.511341 0 1520200 -12.511341 -12.511341 4.8461392e-05 2.0101348e-05 3.8391255e-05 8.6891573e-05 -12.511341 0 1520300 -12.511341 -12.511341 1.655929e-05 1.575851e-05 1.954593e-05 1.4373431e-05 -12.511341 0 1520316 -12.511341 -12.511341 -1.5277528e-09 -4.7215907e-08 3.3567344e-08 9.0653051e-09 -12.511341 0 Loop time of 1.50523 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5113310605 -12.5113408539 -12.5113408539 Force two-norm initial, final = 0.0297129 3.91999e-09 Force max component initial, final = 0.0201317 8.36449e-10 Final line search alpha, max atom move = 0.5 4.18225e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 95.20 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.12 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 1.10 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.05 Other | | 0.05312 | | | 3.53 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1520316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520316 -12.508946 -12.508946 3.508245 -6.6413852 6.6593918 10.506728 -12.508946 0 1520400 -12.509019 -12.509019 -0.041062734 -0.48312457 0.61958696 -0.25965059 -12.509019 0 1520500 -12.509022 -12.509022 0.047422982 0.14970552 -0.075531494 0.068094923 -12.509022 0 1520600 -12.509023 -12.509023 0.038474038 0.0067388422 0.051194115 0.057489157 -12.509023 0 1520700 -12.509023 -12.509023 -0.018490456 -0.055036465 -0.018872383 0.01843748 -12.509023 0 1520767 -12.509023 -12.509023 1.959302e-05 3.4283228e-05 2.6518285e-05 -2.022453e-06 -12.509023 0 Loop time of 0.887277 on 1 procs for 451 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 = -12.5089461652 -12.5090225679 -12.5090225679 Force two-norm initial, final = 0.0467286 4.20352e-07 Force max component initial, final = 0.0343935 1.12264e-07 Final line search alpha, max atom move = 1 1.12264e-07 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83775 | 0.83775 | 0.83775 | 0.0 | 94.42 Neigh | 0.0044076 | 0.0044076 | 0.0044076 | 0.0 | 0.50 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 1.21 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.05 Other | | 0.03389 | | | 3.82 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1520767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520767 -12.50433 -12.50433 6.9937251 -6.508544 7.2095824 20.280137 -12.50433 0 1520800 -12.504568 -12.504568 0.8945142 1.3923647 1.3618672 -0.070689306 -12.504568 0 1520900 -12.504582 -12.504582 0.12657048 0.092592539 0.013450705 0.2736682 -12.504582 0 1521000 -12.504582 -12.504582 0.015409239 0.017082784 -0.051646394 0.080791328 -12.504582 0 1521100 -12.504582 -12.504582 0.022936092 0.00070108309 -0.01937139 0.087478585 -12.504582 0 1521200 -12.504583 -12.504583 0.010691166 0.0051230543 0.019116826 0.007833617 -12.504583 0 1521300 -12.504583 -12.504583 -0.004602456 -0.019093143 -0.0029455351 0.0082313104 -12.504583 0 1521400 -12.504583 -12.504583 -0.0045288762 0.0063198259 -0.0076164266 -0.012290028 -12.504583 0 1521500 -12.504583 -12.504583 -0.0089527298 -0.002656296 -0.013383507 -0.010818386 -12.504583 0 1521600 -12.504583 -12.504583 -0.00021480652 -4.5182521e-05 -0.00039339979 -0.00020583725 -12.504583 0 1521700 -12.504583 -12.504583 -2.078695e-06 1.7935438e-06 -7.0708622e-06 -9.5876668e-07 -12.504583 0 1521800 -12.504583 -12.504583 -1.5788773e-08 2.1894008e-08 -4.0562554e-08 -2.8697774e-08 -12.504583 0 1521884 -12.504583 -12.504583 1.2431672e-09 2.9880408e-09 -1.4275456e-09 2.1690063e-09 -12.504583 0 Loop time of 2.23741 on 1 procs for 1117 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 = -12.5043296713 -12.5045825976 -12.5045825976 Force two-norm initial, final = 0.0749279 1.31069e-11 Force max component initial, final = 0.0663963 9.78682e-12 Final line search alpha, max atom move = 1 9.78682e-12 Iterations, force evaluations = 1117 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0969 | 2.0969 | 2.0969 | 0.0 | 93.72 Neigh | 0.026511 | 0.026511 | 0.026511 | 0.0 | 1.18 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 1.21 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.05 Other | | 0.08567 | | | 3.83 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1521884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521884 -12.509142 -12.509142 -7.3187291 -2.2311442 -0.10811076 -19.616932 -12.509142 0 1521900 -12.509359 -12.509359 -4.6285197 -3.5793201 -6.656261 -3.6499779 -12.509359 0 1522000 -12.509407 -12.509407 0.06866153 -0.45414944 -0.3316224 0.99175643 -12.509407 0 1522100 -12.509408 -12.509408 0.025067489 -0.046514931 0.21517928 -0.093461879 -12.509408 0 1522200 -12.509409 -12.509409 -0.0024753317 -0.0010369878 -0.058812475 0.052423467 -12.509409 0 1522300 -12.509409 -12.509409 -0.011244885 -0.013466323 -0.0086200159 -0.011648316 -12.509409 0 1522400 -12.509409 -12.509409 -0.011012729 -0.016946519 -0.0099475152 -0.0061441522 -12.509409 0 1522500 -12.509409 -12.509409 -0.0011397161 -0.012022181 -0.0057458433 0.014348876 -12.509409 0 1522600 -12.509409 -12.509409 0.0012579311 0.0011803118 -0.0009239972 0.0035174788 -12.509409 0 1522700 -12.509409 -12.509409 5.5816853e-05 2.124972e-05 3.9223897e-05 0.00010697694 -12.509409 0 1522800 -12.509409 -12.509409 4.417826e-07 1.4848178e-06 -4.2986076e-07 2.703907e-07 -12.509409 0 1522900 -12.509409 -12.509409 4.0025115e-08 6.3829681e-08 6.4955142e-08 -8.7094769e-09 -12.509409 0 1523000 -12.509409 -12.509409 5.8036764e-11 -1.6644317e-09 -1.4028168e-09 3.2413588e-09 -12.509409 0 1523100 -12.509409 -12.509409 5.9226681e-11 9.1317176e-11 7.6023765e-11 1.0339104e-11 -12.509409 0 1523118 -12.509409 -12.509409 -5.9878516e-11 6.8403823e-12 -9.5142936e-11 -9.1332994e-11 -12.509409 0 Loop time of 2.6673 on 1 procs for 1234 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 = -12.5091421161 -12.5094085656 -12.5094085656 Force two-norm initial, final = 0.0660254 5.23798e-13 Force max component initial, final = 0.0642405 3.11457e-13 Final line search alpha, max atom move = 1 3.11457e-13 Iterations, force evaluations = 1234 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5281 | 2.5281 | 2.5281 | 0.0 | 94.78 Neigh | 0.015271 | 0.015271 | 0.015271 | 0.0 | 0.57 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 1.12 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.05 Other | | 0.09272 | | | 3.48 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1523118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523118 -12.504107 -12.504107 8.3206484 -5.9763696 8.0469387 22.891376 -12.504107 0 1523200 -12.504444 -12.504444 -0.61942566 -0.4779856 -1.1099754 -0.27031598 -12.504444 0 1523300 -12.504447 -12.504447 0.21074447 0.41916091 0.11933827 0.093734219 -12.504447 0 1523400 -12.504448 -12.504448 -0.090963192 -0.023605791 -0.13056335 -0.11872044 -12.504448 0 1523500 -12.504449 -12.504449 -0.021090785 0.09779248 -0.068986635 -0.092078199 -12.504449 0 1523600 -12.50445 -12.50445 -0.034275407 0.030689411 -0.045460922 -0.088054709 -12.50445 0 1523700 -12.50445 -12.50445 -0.0195249 -0.019045844 -0.016874089 -0.022654766 -12.50445 0 1523800 -12.50445 -12.50445 -0.016401889 -0.0046012497 -0.030381805 -0.014222612 -12.50445 0 1523900 -12.50445 -12.50445 -0.00073372953 -0.00087824717 -0.00064832683 -0.00067461457 -12.50445 0 1524000 -12.50445 -12.50445 9.6797455e-06 0.00018556287 -0.00023637053 7.9846897e-05 -12.50445 0 1524100 -12.50445 -12.50445 9.2999006e-05 7.1560991e-05 0.00012407814 8.3357885e-05 -12.50445 0 1524175 -12.50445 -12.50445 6.2436073e-09 -1.3060165e-06 1.5466166e-06 -2.2186934e-07 -12.50445 0 Loop time of 2.09762 on 1 procs for 1057 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 = -12.5041065815 -12.5044495841 -12.5044495841 Force two-norm initial, final = 0.0833125 8.15094e-08 Force max component initial, final = 0.0749412 1.73228e-08 Final line search alpha, max atom move = 0.5 8.66139e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9752 | 1.9752 | 1.9752 | 0.0 | 94.16 Neigh | 0.013582 | 0.013582 | 0.013582 | 0.0 | 0.65 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 1.24 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.08164 | | | 3.89 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1524175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524175 -12.498749 -12.498749 8.665462 -5.9550498 7.3061232 24.645313 -12.498749 0 1524200 -12.499072 -12.499072 -0.19195669 -0.073981791 -0.6188636 0.11697532 -12.499072 0 1524300 -12.499105 -12.499105 -0.66407938 -0.24459306 -0.98700918 -0.76063589 -12.499105 0 1524400 -12.499106 -12.499106 0.0012206027 -0.0067051536 0.016232928 -0.0058659663 -12.499106 0 1524500 -12.499107 -12.499107 -6.3164192e-05 -0.0016496416 4.3251907e-05 0.0014168971 -12.499107 0 1524600 -12.499107 -12.499107 -0.00096529492 0.00039595597 0.0018228448 -0.0051146855 -12.499107 0 1524685 -12.499107 -12.499107 0.0020601423 0.0017549198 0.0020312693 0.0023942378 -12.499107 0 Loop time of 0.975214 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 = -12.4987492066 -12.499106551 -12.499106551 Force two-norm initial, final = 0.0880282 1.21664e-05 Force max component initial, final = 0.0807077 7.84013e-06 Final line search alpha, max atom move = 1 7.84013e-06 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91412 | 0.91412 | 0.91412 | 0.0 | 93.74 Neigh | 0.01114 | 0.01114 | 0.01114 | 0.0 | 1.14 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 1.27 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.05 Other | | 0.03707 | | | 3.80 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1524685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524685 -12.493723 -12.493723 8.2514834 -4.9598048 6.2614499 23.452805 -12.493723 0 1524700 -12.49398 -12.49398 -0.58487748 -0.70963464 -0.87726214 -0.16773567 -12.49398 0 1524800 -12.49404 -12.49404 0.11776483 0.24459396 -0.070457287 0.1791578 -12.49404 0 1524900 -12.494041 -12.494041 0.055739092 -0.00026519799 0.085521641 0.081960832 -12.494041 0 1525000 -12.494042 -12.494042 0.038790205 0.083757626 0.01298946 0.01962353 -12.494042 0 1525100 -12.494042 -12.494042 -0.0053222599 -0.0081523293 -0.0012876705 -0.00652678 -12.494042 0 1525200 -12.494042 -12.494042 -0.0016214445 -0.0011531762 -0.0031496187 -0.00056153847 -12.494042 0 1525300 -12.494042 -12.494042 -0.0002094195 0.00026194937 -0.0020712016 0.0011809937 -12.494042 0 1525400 -12.494042 -12.494042 0.0018199681 0.0039578501 -0.00093133159 0.0024333858 -12.494042 0 1525426 -12.494042 -12.494042 0.0002783128 -0.00022152212 0.0011848325 -0.00012837201 -12.494042 0 Loop time of 1.43337 on 1 procs for 741 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4937226881 -12.4940423268 -12.4940423268 Force two-norm initial, final = 0.0826912 4.0621e-06 Force max component initial, final = 0.0768247 3.88203e-06 Final line search alpha, max atom move = 1 3.88203e-06 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.351 | 1.351 | 1.351 | 0.0 | 94.25 Neigh | 0.0096343 | 0.0096343 | 0.0096343 | 0.0 | 0.67 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 1.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.05433 | | | 3.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1525426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525426 -12.489428 -12.489428 6.7809201 -4.5279685 4.7389399 20.131789 -12.489428 0 1525500 -12.489658 -12.489658 0.025057663 -0.61152542 1.3293723 -0.64267388 -12.489658 0 1525600 -12.489662 -12.489662 -0.074527183 -0.15410119 -0.10388144 0.034401085 -12.489662 0 1525700 -12.489662 -12.489662 0.013175739 0.013191839 -0.018850289 0.045185668 -12.489662 0 1525800 -12.489662 -12.489662 -0.0022139289 -0.00023613254 0.00046608714 -0.0068717412 -12.489662 0 1525900 -12.489662 -12.489662 -0.00011848925 -0.00025585262 -0.00026636774 0.00016675261 -12.489662 0 1526000 -12.489662 -12.489662 0.00065445207 0.00057809504 0.00046932807 0.00091593309 -12.489662 0 1526100 -12.489662 -12.489662 6.858719e-05 0.00028297937 0.00028500594 -0.00036222373 -12.489662 0 1526132 -12.489662 -12.489662 -1.2787853e-07 -1.1529524e-07 -7.6558157e-08 -1.9178218e-07 -12.489662 0 Loop time of 1.48094 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4894276443 -12.4896624907 -12.4896624907 Force two-norm initial, final = 0.0706711 2.00461e-08 Force max component initial, final = 0.0659646 4.72266e-09 Final line search alpha, max atom move = 0.5 2.36133e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 95.02 Neigh | 0.0046165 | 0.0046165 | 0.0046165 | 0.0 | 0.31 Comm | 0.016408 | 0.016408 | 0.016408 | 0.0 | 1.11 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.05185 | | | 3.50 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1526132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526132 -12.486054 -12.486054 5.6021584 -2.9606391 3.8057004 15.961414 -12.486054 0 1526200 -12.486199 -12.486199 -0.33169303 -0.28442503 -0.21239897 -0.49825511 -12.486199 0 1526300 -12.486201 -12.486201 0.0093599785 0.030718885 0.035676551 -0.0383155 -12.486201 0 1526400 -12.486201 -12.486201 0.029688878 0.011435702 0.077397314 0.00023361887 -12.486201 0 1526500 -12.486202 -12.486202 0.0064426078 0.0070590595 0.024907998 -0.012639234 -12.486202 0 1526600 -12.486202 -12.486202 0.0041530939 0.0065047287 0.015615395 -0.009660842 -12.486202 0 1526700 -12.486202 -12.486202 0.011787211 0.0058198955 0.013925997 0.015615742 -12.486202 0 1526800 -12.486202 -12.486202 0.0018957155 -0.0032003486 0.0051464609 0.0037410342 -12.486202 0 1526879 -12.486202 -12.486202 5.8177738e-05 0.00020781676 -0.00010414005 7.0856502e-05 -12.486202 0 Loop time of 1.62399 on 1 procs for 747 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 = -12.4860535688 -12.4862015449 -12.4862015449 Force two-norm initial, final = 0.0556667 1.48159e-06 Force max component initial, final = 0.0523123 6.81273e-07 Final line search alpha, max atom move = 1 6.81273e-07 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 94.49 Neigh | 0.0042565 | 0.0042565 | 0.0042565 | 0.0 | 0.26 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 1.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.04 Other | | 0.06722 | | | 4.14 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1526879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526879 -12.483685 -12.483685 3.9040744 -1.6745216 2.2686461 11.118099 -12.483685 0 1526900 -12.483747 -12.483747 1.5968495 2.602871 -1.0018578 3.1895354 -12.483747 0 1527000 -12.483757 -12.483757 0.11877982 0.24652518 0.13712301 -0.027308709 -12.483757 0 1527100 -12.483757 -12.483757 0.035376061 0.066135445 0.023371145 0.016621593 -12.483757 0 1527200 -12.483757 -12.483757 0.013409788 0.0034121844 0.033344901 0.0034722783 -12.483757 0 1527300 -12.483757 -12.483757 -0.00055322114 0.00035378224 -0.00028916417 -0.0017242815 -12.483757 0 1527400 -12.483757 -12.483757 -0.0013176558 -0.0014537254 -0.0010530965 -0.0014461455 -12.483757 0 1527500 -12.483757 -12.483757 -6.4790754e-05 -0.0003974005 -0.00022971725 0.00043274548 -12.483757 0 1527529 -12.483757 -12.483757 -5.074437e-05 -6.6035046e-05 -0.00010024439 1.4046324e-05 -12.483757 0 Loop time of 1.41582 on 1 procs for 650 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 = -12.4836848374 -12.4837570535 -12.4837570535 Force two-norm initial, final = 0.0383076 4.2545e-07 Force max component initial, final = 0.0364461 3.28654e-07 Final line search alpha, max atom move = 1 3.28654e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 94.87 Neigh | 0.0055733 | 0.0055733 | 0.0055733 | 0.0 | 0.39 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 1.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.04 Other | | 0.05054 | | | 3.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1527529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527529 -12.482368 -12.482368 2.8113796 -0.37966294 1.7967189 7.0170828 -12.482368 0 1527600 -12.482392 -12.482392 -0.048852216 -0.42484413 -0.15337382 0.4316613 -12.482392 0 1527700 -12.482393 -12.482393 -0.17528389 -0.32478405 -0.31711363 0.11604602 -12.482393 0 1527800 -12.482394 -12.482394 -0.12800084 -0.089917768 -0.097379043 -0.19670572 -12.482394 0 1527900 -12.482394 -12.482394 0.0051172555 -0.024125753 -0.00058569239 0.040063212 -12.482394 0 1528000 -12.482394 -12.482394 0.0013992394 -0.00090107682 0.0069499466 -0.0018511517 -12.482394 0 1528100 -12.482394 -12.482394 0.00064752866 0.00091277067 0.0018447116 -0.00081489632 -12.482394 0 1528200 -12.482394 -12.482394 1.3040659e-05 6.279394e-05 -3.1455083e-05 7.7831182e-06 -12.482394 0 1528300 -12.482394 -12.482394 3.8863753e-06 8.8010606e-06 7.3421303e-06 -4.4840651e-06 -12.482394 0 1528337 -12.482394 -12.482394 -6.4934189e-07 -5.4504808e-08 -1.6399396e-06 -2.5358128e-07 -12.482394 0 Loop time of 1.94804 on 1 procs for 808 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 = -12.4823683743 -12.4823938197 -12.4823938197 Force two-norm initial, final = 0.0241357 1.10519e-08 Force max component initial, final = 0.0230059 5.37714e-09 Final line search alpha, max atom move = 1 5.37714e-09 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8454 | 1.8454 | 1.8454 | 0.0 | 94.73 Neigh | 0.0033088 | 0.0033088 | 0.0033088 | 0.0 | 0.17 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 1.00 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.04 Other | | 0.07889 | | | 4.05 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1528337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528337 -12.48217 -12.48217 -0.34797961 -0.59073982 -0.41061977 -0.042579232 -12.48217 0 1528400 -12.48217 -12.48217 0.0012408062 0.0012218902 0.0012412844 0.001259244 -12.48217 0 1528500 -12.48217 -12.48217 0.00033583038 -0.00028184642 7.2570223e-05 0.0012167673 -12.48217 0 1528600 -12.48217 -12.48217 -3.6435719e-07 -9.2786996e-07 -2.2089958e-07 5.5697974e-08 -12.48217 0 1528700 -12.48217 -12.48217 3.7730206e-10 -2.1399501e-09 5.5919994e-09 -2.3201431e-09 -12.48217 0 1528748 -12.48217 -12.48217 -3.1515465e-09 3.8527435e-08 6.445412e-09 -5.4427486e-08 -12.48217 0 Loop time of 0.959292 on 1 procs for 411 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 = -12.4821698233 -12.4821700007 -12.4821700007 Force two-norm initial, final = 0.00240734 2.2201e-10 Force max component initial, final = 0.00193697 1.7846e-10 Final line search alpha, max atom move = 1 1.7846e-10 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90091 | 0.90091 | 0.90091 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 2.66 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.03242 | | | 3.38 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1528748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528748 -12.483011 -12.483011 -1.3881176 0.74557642 -0.86659206 -4.0433372 -12.483011 0 1528800 -12.48302 -12.48302 0.021019571 0.017451426 -0.12872385 0.17433113 -12.48302 0 1528900 -12.483021 -12.483021 -0.165928 -0.21276511 -0.048363429 -0.23665547 -12.483021 0 1529000 -12.483021 -12.483021 0.0059316087 0.025979917 0.023684323 -0.031869413 -12.483021 0 1529100 -12.483021 -12.483021 -0.0060844248 -0.0045219239 -0.015529953 0.0017986028 -12.483021 0 1529200 -12.483021 -12.483021 0.0021021706 0.0017546188 -0.00044619749 0.0049980905 -12.483021 0 1529285 -12.483021 -12.483021 -8.9478653e-06 -2.4224219e-05 -2.7967728e-05 2.5348351e-05 -12.483021 0 Loop time of 1.15095 on 1 procs for 537 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 = -12.483010649 -12.4830207643 -12.4830207643 Force two-norm initial, final = 0.014034 4.60192e-07 Force max component initial, final = 0.0132575 1.0051e-07 Final line search alpha, max atom move = 1 1.0051e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 95.17 Neigh | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.13 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 1.10 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.04093 | | | 3.56 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1529285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529285 -12.484886 -12.484886 -3.0372105 1.2976311 -1.6300975 -8.7791651 -12.484886 0 1529300 -12.484926 -12.484926 -0.34313846 -0.05865866 -1.8497311 0.87897438 -12.484926 0 1529400 -12.484933 -12.484933 -0.0062126939 0.33856435 -0.32801835 -0.029184082 -12.484933 0 1529500 -12.484934 -12.484934 0.0067239222 -0.11318884 0.11391003 0.019450577 -12.484934 0 1529600 -12.484935 -12.484935 0.008224544 0.040913654 -0.048500027 0.032260005 -12.484935 0 1529700 -12.484935 -12.484935 0.0020372283 0.0023832623 -0.011663794 0.015392216 -12.484935 0 1529800 -12.484935 -12.484935 -0.0018914783 -0.0034467278 -0.0027934244 0.00056571728 -12.484935 0 1529877 -12.484935 -12.484935 0.00056505882 0.00032136316 -0.00012540394 0.0014992172 -12.484935 0 Loop time of 1.17085 on 1 procs for 592 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 = -12.4848861789 -12.484934734 -12.484934734 Force two-norm initial, final = 0.0301486 5.50951e-06 Force max component initial, final = 0.0287841 4.91552e-06 Final line search alpha, max atom move = 1 4.91552e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 94.56 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.34 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 1.20 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.04492 | | | 3.84 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529877 -12.487788 -12.487788 -4.5865386 2.4474566 -3.0250832 -13.181989 -12.487788 0 1529900 -12.487886 -12.487886 0.20162203 0.18927042 0.1059566 0.30963908 -12.487886 0 1530000 -12.487896 -12.487896 0.19394087 0.021470217 -0.094162879 0.65451526 -12.487896 0 1530100 -12.487898 -12.487898 -0.27302398 -0.34620098 -0.2068975 -0.26597346 -12.487898 0 1530200 -12.487898 -12.487898 0.0018169545 -0.029873186 -0.12990456 0.16522861 -12.487898 0 1530300 -12.487899 -12.487899 0.095491954 0.099503798 0.14876993 0.038202132 -12.487899 0 1530400 -12.487899 -12.487899 -0.0082174861 -0.01491732 -0.0073541217 -0.0023810169 -12.487899 0 1530500 -12.487899 -12.487899 4.4911412e-05 3.4707653e-06 0.00012608783 5.1756371e-06 -12.487899 0 1530578 -12.487899 -12.487899 -1.9260694e-07 -1.1571714e-06 1.4693995e-06 -8.9004896e-07 -12.487899 0 Loop time of 1.39672 on 1 procs for 701 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 = -12.4877876161 -12.4878993843 -12.4878993843 Force two-norm initial, final = 0.0459002 1.02855e-08 Force max component initial, final = 0.0432145 4.81637e-09 Final line search alpha, max atom move = 1 4.81637e-09 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.322 | 1.322 | 1.322 | 0.0 | 94.65 Neigh | 0.0050678 | 0.0050678 | 0.0050678 | 0.0 | 0.36 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 1.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.05162 | | | 3.70 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1530578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530578 -12.491638 -12.491638 -4.9344871 4.685783 -3.4994124 -15.989832 -12.491638 0 1530600 -12.491796 -12.491796 -0.80278214 -0.946811 -0.52155085 -0.93998457 -12.491796 0 1530700 -12.491815 -12.491815 -0.038679189 -0.074548289 -0.0048278036 -0.036661473 -12.491815 0 1530800 -12.491815 -12.491815 -0.067390264 -0.06746922 -0.078798725 -0.055902848 -12.491815 0 1530900 -12.491815 -12.491815 -0.021086109 -0.0096143927 -0.029699941 -0.023943991 -12.491815 0 1531000 -12.491815 -12.491815 -0.0015773399 0.00072012707 -0.0082767929 0.0028246461 -12.491815 0 1531100 -12.491815 -12.491815 3.5797711e-05 -0.00054244744 0.0001158767 0.00053396387 -12.491815 0 1531145 -12.491815 -12.491815 0.00014462473 -0.00028094179 1.6092651e-05 0.00069872334 -12.491815 0 Loop time of 1.29416 on 1 procs for 567 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 = -12.4916375115 -12.4918154786 -12.4918154786 Force two-norm initial, final = 0.0569054 2.47157e-06 Force max component initial, final = 0.05241 2.29033e-06 Final line search alpha, max atom move = 1 2.29033e-06 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 93.51 Neigh | 0.008198 | 0.008198 | 0.008198 | 0.0 | 0.63 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 1.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.04 Other | | 0.06018 | | | 4.65 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1531145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531145 -12.496289 -12.496289 -7.0198875 4.0704427 -5.0785094 -20.051596 -12.496289 0 1531200 -12.49655 -12.49655 -0.11929404 -0.19910542 -0.21930687 0.060530158 -12.49655 0 1531300 -12.496557 -12.496557 -0.21899898 -0.35506833 0.073646377 -0.375575 -12.496557 0 1531400 -12.496558 -12.496558 -0.01745919 -0.047628533 0.085048338 -0.089797374 -12.496558 0 1531500 -12.496558 -12.496558 0.011200755 0.013491302 0.014735676 0.0053752853 -12.496558 0 1531600 -12.496559 -12.496559 0.0016726358 -0.0046541317 0.0060407462 0.003631293 -12.496559 0 1531698 -12.496559 -12.496559 -2.5825289e-06 0.00040647707 -0.00037545152 -3.877314e-05 -12.496559 0 Loop time of 1.27977 on 1 procs for 553 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 = -12.4962888193 -12.496558577 -12.496558577 Force two-norm initial, final = 0.0703798 1.82215e-06 Force max component initial, final = 0.0657103 1.33157e-06 Final line search alpha, max atom move = 1 1.33157e-06 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 93.61 Neigh | 0.007859 | 0.007859 | 0.007859 | 0.0 | 0.61 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 2.31 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.04 Other | | 0.04376 | | | 3.42 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531698 -12.50147 -12.50147 -8.2859519 3.7853968 -6.0067336 -22.636519 -12.50147 0 1531700 -12.501487 -12.501487 -2.1663014 -3.0284328 -2.8778755 -0.59259598 -12.501487 0 1531800 -12.501796 -12.501796 0.1681426 0.082636333 0.141629 0.28016246 -12.501796 0 1531900 -12.501805 -12.501805 -0.11786016 0.09690954 -0.090357385 -0.36013263 -12.501805 0 1532000 -12.501805 -12.501805 -0.047198256 -0.057568487 0.018719091 -0.10274537 -12.501805 0 1532100 -12.501805 -12.501805 0.047140761 0.047334298 0.048767724 0.04532026 -12.501805 0 1532200 -12.501805 -12.501805 0.033321751 0.032381894 0.021436823 0.046146537 -12.501805 0 1532300 -12.501805 -12.501805 0.0032956725 0.0031457874 0.00097460698 0.0057666231 -12.501805 0 1532400 -12.501805 -12.501805 6.9663198e-05 1.2435965e-05 -3.3503946e-05 0.00023005758 -12.501805 0 1532432 -12.501805 -12.501805 0.00014885195 0.00089137266 -0.00060810923 0.00016329242 -12.501805 0 Loop time of 1.84555 on 1 procs for 734 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 = -12.5014696057 -12.5018053692 -12.5018053692 Force two-norm initial, final = 0.0791207 3.70043e-06 Force max component initial, final = 0.0741611 2.91906e-06 Final line search alpha, max atom move = 1 2.91906e-06 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 93.44 Neigh | 0.017018 | 0.017018 | 0.017018 | 0.0 | 0.92 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 1.68 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.04 Other | | 0.07222 | | | 3.91 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1532432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532432 -12.506643 -12.506643 -7.4080866 5.7338204 -6.7809584 -21.177122 -12.506643 0 1532500 -12.50695 -12.50695 -0.080368927 -0.025143224 -0.16615002 -0.049813533 -12.50695 0 1532600 -12.506953 -12.506953 0.003944214 0.060148696 -0.07285994 0.024543886 -12.506953 0 1532700 -12.506953 -12.506953 -0.0049889868 0.02090354 -0.022323639 -0.013546861 -12.506953 0 1532800 -12.506953 -12.506953 -0.020508178 -0.046725396 0.026628654 -0.041427791 -12.506953 0 1532900 -12.506953 -12.506953 -0.0031150181 0.011008577 -0.0045628746 -0.015790757 -12.506953 0 1533000 -12.506953 -12.506953 0.00072375616 0.0014184682 -0.00037386182 0.0011266621 -12.506953 0 1533017 -12.506953 -12.506953 0.00047948083 0.0004627374 0.00037414856 0.00060155654 -12.506953 0 Loop time of 1.81138 on 1 procs for 585 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 = -12.5066425399 -12.5069534478 -12.5069534478 Force two-norm initial, final = 0.0765778 2.90242e-06 Force max component initial, final = 0.0693583 1.97031e-06 Final line search alpha, max atom move = 1 1.97031e-06 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 95.95 Neigh | 0.011641 | 0.011641 | 0.011641 | 0.0 | 0.64 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.83 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.03 Other | | 0.04598 | | | 2.54 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 27 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 : 1533017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533017 -12.510948 -12.510948 -6.3598114 5.5842782 -7.236168 -17.427544 -12.510948 0 1533100 -12.511165 -12.511165 -0.26941344 -0.52957551 -0.17275132 -0.1059135 -12.511165 0 1533200 -12.511169 -12.511169 -0.00069304719 -0.18498738 0.28187433 -0.098966091 -12.511169 0 1533300 -12.511169 -12.511169 -0.0057817301 0.075056316 0.071820445 -0.16422195 -12.511169 0 1533400 -12.511169 -12.511169 -0.0024748806 0.0020022903 -0.00034596059 -0.0090809716 -12.511169 0 1533500 -12.511169 -12.511169 0.018483777 0.0096905432 0.01267866 0.033082129 -12.511169 0 1533600 -12.511169 -12.511169 -0.0016260339 -0.00078132766 -0.00087564522 -0.0032211289 -12.511169 0 1533700 -12.511169 -12.511169 0.00017439609 0.00016465551 0.00019790296 0.0001606298 -12.511169 0 1533756 -12.511169 -12.511169 -3.7219682e-07 9.6370408e-07 1.6424961e-05 -1.8505255e-05 -12.511169 0 Loop time of 1.8762 on 1 procs for 739 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5109477087 -12.511169234 -12.511169234 Force two-norm initial, final = 0.0655363 1.50419e-07 Force max component initial, final = 0.0570622 6.05933e-08 Final line search alpha, max atom move = 0.5 3.02966e-08 Iterations, force evaluations = 739 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 94.49 Neigh | 0.02216 | 0.02216 | 0.02216 | 0.0 | 1.18 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 1.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.05978 | | | 3.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1533756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533756 -12.513296 -12.513296 -2.4159856 7.3690256 -6.3512405 -8.265742 -12.513296 0 1533800 -12.51335 -12.51335 -0.009707944 -0.14462089 0.7183303 -0.60283324 -12.51335 0 1533900 -12.513351 -12.513351 -0.0070937302 -0.0095538678 -0.011884981 0.00015765844 -12.513351 0 1534000 -12.513351 -12.513351 -0.0061572268 -0.0092537783 -0.015702061 0.006484159 -12.513351 0 1534100 -12.513351 -12.513351 -0.0019458311 -0.0033225826 -0.0064015264 0.0038866157 -12.513351 0 1534200 -12.513351 -12.513351 -0.00030060064 0.00019254402 -0.0009925742 -0.00010177174 -12.513351 0 1534300 -12.513351 -12.513351 -8.2521395e-05 -8.1750695e-05 -9.1413768e-05 -7.4399723e-05 -12.513351 0 1534379 -12.513351 -12.513351 -9.1174753e-06 -1.7175342e-05 -2.4978417e-06 -7.679242e-06 -12.513351 0 Loop time of 1.36504 on 1 procs for 623 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 = -12.5132956639 -12.5133513787 -12.5133513787 Force two-norm initial, final = 0.0422421 6.21742e-08 Force max component initial, final = 0.0270574 5.62061e-08 Final line search alpha, max atom move = 1 5.62061e-08 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 94.69 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.13 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 1.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.05344 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15934 ave 15934 max 15934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15934 Ave neighs/atom = 137.362 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 : 1534379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534379 -12.512449 -12.512449 1.4683255 7.2900787 -6.4387885 3.5536862 -12.512449 0 1534400 -12.51246 -12.51246 -0.011435564 0.036060714 -0.00017416542 -0.07019324 -12.51246 0 1534500 -12.512461 -12.512461 0.00046937373 0.0030771256 0.0041074894 -0.0057764938 -12.512461 0 1534600 -12.512461 -12.512461 -7.3310269e-05 -4.3989377e-05 -0.00010685549 -6.9085942e-05 -12.512461 0 1534612 -12.512461 -12.512461 -2.8749533e-06 8.8388558e-05 -2.5936589e-05 -7.1076828e-05 -12.512461 0 Loop time of 0.489434 on 1 procs for 233 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 = -12.5124491513 -12.5124607978 -12.5124607978 Force two-norm initial, final = 0.0339838 5.09573e-07 Force max component initial, final = 0.0238616 2.89278e-07 Final line search alpha, max atom move = 1 2.89278e-07 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46198 | 0.46198 | 0.46198 | 0.0 | 94.39 Neigh | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.50 Comm | 0.0058098 | 0.0058098 | 0.0058098 | 0.0 | 1.19 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.05 Other | | 0.01888 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534612 -12.507932 -12.507932 6.8920731 7.0259188 -5.2766149 18.926915 -12.507932 0 1534700 -12.508155 -12.508155 -1.0613109 -1.7857021 -0.43674109 -0.96148938 -12.508155 0 1534800 -12.508157 -12.508157 -0.070444602 -0.068922536 -0.058390807 -0.084020463 -12.508157 0 1534900 -12.508157 -12.508157 -0.025950188 -0.020263756 -0.013930608 -0.043656201 -12.508157 0 1535000 -12.508157 -12.508157 0.00078515029 -0.0090632448 0.02140394 -0.009985244 -12.508157 0 1535100 -12.508157 -12.508157 -0.011459048 -0.010970243 -0.012349167 -0.011057736 -12.508157 0 1535200 -12.508157 -12.508157 0.00048863522 0.001466214 -0.0021932189 0.0021929106 -12.508157 0 1535300 -12.508157 -12.508157 0.0015287838 0.0018792684 0.003038392 -0.0003313091 -12.508157 0 1535400 -12.508157 -12.508157 2.2817728e-05 -3.4273665e-05 -5.5135502e-05 0.00015786235 -12.508157 0 1535412 -12.508157 -12.508157 2.4353033e-05 3.6709609e-05 2.105049e-05 1.5299e-05 -12.508157 0 Loop time of 1.71449 on 1 procs for 800 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 = -12.5079318255 -12.508157276 -12.508157276 Force two-norm initial, final = 0.0695496 1.57729e-07 Force max component initial, final = 0.0619538 1.20182e-07 Final line search alpha, max atom move = 1 1.20182e-07 Iterations, force evaluations = 800 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.61 | 1.61 | 1.61 | 0.0 | 93.91 Neigh | 0.0086508 | 0.0086508 | 0.0086508 | 0.0 | 0.50 Comm | 0.031962 | 0.031962 | 0.031962 | 0.0 | 1.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.0629 | | | 3.67 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1535412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535412 -12.500477 -12.500477 11.044837 4.5125677 -3.588183 32.210125 -12.500477 0 1535500 -12.501093 -12.501093 0.39069282 1.2174384 -0.058459895 0.013100005 -12.501093 0 1535600 -12.5011 -12.5011 -0.012486526 0.23537795 -0.12707894 -0.14575859 -12.5011 0 1535700 -12.5011 -12.5011 -0.0013315613 0.0026799623 -0.0013363522 -0.005338294 -12.5011 0 1535777 -12.5011 -12.5011 9.4400162e-05 -0.00094090854 -0.00020996559 0.0014340746 -12.5011 0 Loop time of 0.795643 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5004772691 -12.5011001075 -12.5011001075 Force two-norm initial, final = 0.109507 5.69031e-06 Force max component initial, final = 0.10546 4.69486e-06 Final line search alpha, max atom move = 1 4.69486e-06 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74363 | 0.74363 | 0.74363 | 0.0 | 93.46 Neigh | 0.011641 | 0.011641 | 0.011641 | 0.0 | 1.46 Comm | 0.0098875 | 0.0098875 | 0.0098875 | 0.0 | 1.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.05 Other | | 0.03005 | | | 3.78 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1535777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535777 -12.491297 -12.491297 14.674648 2.7598729 -1.9409584 43.20503 -12.491297 0 1535800 -12.492218 -12.492218 2.2543698 6.3587347 -1.5819015 1.9862764 -12.492218 0 1535900 -12.492327 -12.492327 0.42004103 0.12588742 0.83595799 0.29827769 -12.492327 0 1536000 -12.492328 -12.492328 -0.0066868242 -0.011280867 -0.0081392182 -0.00064038727 -12.492328 0 1536100 -12.492328 -12.492328 0.0010735897 0.0017142917 0.0013898281 0.00011664933 -12.492328 0 1536189 -12.492328 -12.492328 9.0026286e-05 -2.9173088e-05 0.0001594788 0.00013977314 -12.492328 0 Loop time of 0.867935 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4912965609 -12.4923279478 -12.4923279478 Force two-norm initial, final = 0.144954 9.08219e-07 Force max component initial, final = 0.141508 5.22586e-07 Final line search alpha, max atom move = 0.5 2.61293e-07 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80661 | 0.80661 | 0.80661 | 0.0 | 92.93 Neigh | 0.016876 | 0.016876 | 0.016876 | 0.0 | 1.94 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 1.28 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.05 Other | | 0.03278 | | | 3.78 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 41 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 : 1536189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536189 -12.481726 -12.481726 17.040665 2.7916688 -0.042574599 48.372901 -12.481726 0 1536200 -12.482732 -12.482732 3.8856856 3.7130818 3.6157212 4.3282539 -12.482732 0 1536300 -12.482966 -12.482966 0.019103789 -0.11953934 -0.21353243 0.39038314 -12.482966 0 1536400 -12.482968 -12.482968 0.048555564 -0.15487247 0.017330759 0.2832084 -12.482968 0 1536500 -12.482969 -12.482969 -0.12123777 -0.16715332 -0.13033264 -0.066227367 -12.482969 0 1536600 -12.48297 -12.48297 0.050882072 -0.046868936 0.0070226396 0.19249251 -12.48297 0 1536700 -12.48297 -12.48297 0.00061343286 0.00074070451 0.0015738083 -0.00047421419 -12.48297 0 1536765 -12.48297 -12.48297 -0.00055200871 -0.00041170732 -0.0011595784 -8.4740432e-05 -12.48297 0 Loop time of 1.2081 on 1 procs for 576 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 = -12.4817263114 -12.4829699323 -12.4829699323 Force two-norm initial, final = 0.162054 5.22612e-06 Force max component initial, final = 0.158511 3.80177e-06 Final line search alpha, max atom move = 1 3.80177e-06 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 93.74 Neigh | 0.01354 | 0.01354 | 0.01354 | 0.0 | 1.12 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 1.25 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.04632 | | | 3.83 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1536765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536765 -12.47268 -12.47268 16.106168 0.034016139 -0.02438998 48.308877 -12.47268 0 1536800 -12.473819 -12.473819 0.55165336 0.82821446 0.54506541 0.28168022 -12.473819 0 1536900 -12.473893 -12.473893 0.020098081 0.016434955 -0.0068336934 0.050692982 -12.473893 0 1537000 -12.473893 -12.473893 0.011551055 -0.028358192 0.044379494 0.018631862 -12.473893 0 1537100 -12.473893 -12.473893 0.034065806 0.048508257 0.052851853 0.00083731028 -12.473893 0 1537200 -12.473893 -12.473893 -0.0046296964 -0.009049693 0.0063567184 -0.011196115 -12.473893 0 1537300 -12.473893 -12.473893 -0.00029042477 0.00032359833 0.001975189 -0.0031700617 -12.473893 0 1537400 -12.473893 -12.473893 0.00059857906 0.0016587739 0.00042429695 -0.00028733361 -12.473893 0 1537471 -12.473893 -12.473893 -1.1298121e-06 -2.0191596e-06 -7.6650983e-07 -6.0376693e-07 -12.473893 0 Loop time of 1.43661 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.472680289 -12.4738934177 -12.4738934177 Force two-norm initial, final = 0.161568 2.5743e-07 Force max component initial, final = 0.158392 4.92959e-08 Final line search alpha, max atom move = 0.5 2.4648e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 93.79 Neigh | 0.014965 | 0.014965 | 0.014965 | 0.0 | 1.04 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 1.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.05 Other | | 0.05549 | | | 3.86 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1537471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537471 -12.464494 -12.464494 15.607211 -0.48572386 0.7950171 46.512339 -12.464494 0 1537500 -12.465518 -12.465518 0.44829977 0.64845228 0.13756796 0.55887906 -12.465518 0 1537600 -12.465591 -12.465591 -0.0037685564 -0.007882202 -0.076685389 0.073261922 -12.465591 0 1537700 -12.465591 -12.465591 -0.052991302 -0.015405385 -0.03312587 -0.11044265 -12.465591 0 1537800 -12.465591 -12.465591 0.015083757 0.021552783 0.068142145 -0.044443657 -12.465591 0 1537900 -12.465591 -12.465591 -0.0014358867 0.0074822233 -0.0049843659 -0.0068055174 -12.465591 0 1538000 -12.465591 -12.465591 0.00043499522 -0.00085073523 -0.00026595755 0.0024216784 -12.465591 0 1538100 -12.465591 -12.465591 0.0019823083 0.0027460541 0.0012856681 0.0019152027 -12.465591 0 1538200 -12.465591 -12.465591 -0.00038895041 0.00019415297 -0.00038436115 -0.00097664306 -12.465591 0 1538281 -12.465591 -12.465591 0.0004178464 0.00024175628 0.00052215696 0.00048962596 -12.465591 0 Loop time of 1.66207 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 = -12.4644944185 -12.4655910602 -12.4655910602 Force two-norm initial, final = 0.155493 2.61503e-06 Force max component initial, final = 0.152587 1.71386e-06 Final line search alpha, max atom move = 1 1.71386e-06 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5648 | 1.5648 | 1.5648 | 0.0 | 94.15 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 0.68 Comm | 0.020655 | 0.020655 | 0.020655 | 0.0 | 1.24 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.06436 | | | 3.87 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1538281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538281 -12.457442 -12.457442 12.849712 -2.4601481 0.26920485 40.74008 -12.457442 0 1538300 -12.45819 -12.45819 0.97596179 0.29991567 -0.68044159 3.3084113 -12.45819 0 1538400 -12.45829 -12.45829 0.33081418 1.0343145 0.20493373 -0.24680571 -12.45829 0 1538500 -12.458296 -12.458296 0.071166286 0.030417594 0.072011442 0.11106982 -12.458296 0 1538600 -12.458297 -12.458297 -0.029021071 -0.12333633 -0.025510114 0.061783236 -12.458297 0 1538700 -12.458297 -12.458297 0.046025479 0.086207287 0.052614498 -0.00074534879 -12.458297 0 1538800 -12.458297 -12.458297 0.0072991714 0.017985027 -0.0062217743 0.010134261 -12.458297 0 1538900 -12.458297 -12.458297 0.0017390843 0.002351658 -2.3207094e-05 0.0028888018 -12.458297 0 1539000 -12.458297 -12.458297 0.0022986313 0.0067992865 -0.0064167892 0.0065133965 -12.458297 0 1539095 -12.458297 -12.458297 2.0325619e-05 1.2836633e-05 6.8386148e-06 4.1301609e-05 -12.458297 0 Loop time of 1.72278 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4574416118 -12.4582968768 -12.4582968768 Force two-norm initial, final = 0.136496 4.12431e-07 Force max component initial, final = 0.133729 1.35567e-07 Final line search alpha, max atom move = 0.5 6.77837e-08 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6164 | 1.6164 | 1.6164 | 0.0 | 93.82 Neigh | 0.017548 | 0.017548 | 0.017548 | 0.0 | 1.02 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 1.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.05 Other | | 0.0665 | | | 3.86 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1539095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539095 -12.451376 -12.451376 11.350508 -2.0755873 0.5179147 35.609196 -12.451376 0 1539100 -12.451723 -12.451723 -42.886746 -51.507934 -51.631232 -25.521072 -12.451723 0 1539200 -12.452027 -12.452027 -0.085369127 -0.079515254 -0.033846123 -0.142746 -12.452027 0 1539300 -12.452032 -12.452032 0.0087656568 0.0010543218 0.00031512317 0.024927525 -12.452032 0 1539400 -12.452032 -12.452032 -0.019439456 0.0045825089 -0.034055498 -0.028845378 -12.452032 0 1539500 -12.452032 -12.452032 0.00054382076 0.00094697842 0.0010223742 -0.00033789032 -12.452032 0 1539600 -12.452032 -12.452032 -0.00021589459 -6.6798207e-05 -6.9200638e-05 -0.00051168493 -12.452032 0 1539615 -12.452032 -12.452032 -0.00012416061 -9.5882019e-06 -2.3626121e-05 -0.00033926752 -12.452032 0 Loop time of 1.08704 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4513761766 -12.4520319115 -12.4520319115 Force two-norm initial, final = 0.119302 1.12647e-06 Force max component initial, final = 0.116944 1.11418e-06 Final line search alpha, max atom move = 1 1.11418e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 93.54 Neigh | 0.013849 | 0.013849 | 0.013849 | 0.0 | 1.27 Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 1.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.05 Other | | 0.042 | | | 3.86 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1539615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539615 -12.446353 -12.446353 8.7759237 -2.6925352 0.061921301 28.958385 -12.446353 0 1539700 -12.446798 -12.446798 0.69911804 0.47355133 0.42076886 1.2030339 -12.446798 0 1539800 -12.446804 -12.446804 -0.029040025 -0.00031658813 -0.040945621 -0.045857865 -12.446804 0 1539900 -12.446804 -12.446804 -0.014100033 -0.013172502 -0.02430991 -0.0048176883 -12.446804 0 1540000 -12.446804 -12.446804 -0.0023541899 0.00052422156 -0.0042043024 -0.0033824888 -12.446804 0 1540100 -12.446804 -12.446804 -0.00015072728 0.00040139711 -0.00066367193 -0.00018990701 -12.446804 0 1540200 -12.446804 -12.446804 -2.0639199e-07 -8.0399323e-07 -4.3275984e-06 4.5124157e-06 -12.446804 0 1540300 -12.446804 -12.446804 5.0679268e-09 -1.2968427e-07 1.2343733e-07 2.145072e-08 -12.446804 0 1540327 -12.446804 -12.446804 -1.2370693e-08 9.3413868e-08 8.7809247e-09 -1.3930687e-07 -12.446804 0 Loop time of 2.06325 on 1 procs for 712 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4463525119 -12.4468042344 -12.4468042344 Force two-norm initial, final = 0.097348 5.59033e-10 Force max component initial, final = 0.0951453 4.57698e-10 Final line search alpha, max atom move = 1 4.57698e-10 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 93.54 Neigh | 0.015497 | 0.015497 | 0.015497 | 0.0 | 0.75 Comm | 0.01802 | 0.01802 | 0.01802 | 0.0 | 0.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.03 Other | | 0.09898 | | | 4.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1540327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540327 -12.442296 -12.442296 7.6184431 -1.9123635 0.39874394 24.368949 -12.442296 0 1540400 -12.442604 -12.442604 -0.28640535 -0.1664383 -1.0865528 0.39377505 -12.442604 0 1540500 -12.442608 -12.442608 0.12640916 0.14390325 0.17525714 0.060067104 -12.442608 0 1540600 -12.442608 -12.442608 0.1194045 0.073113912 0.22832169 0.056777914 -12.442608 0 1540700 -12.442609 -12.442609 0.0031697447 -0.022025908 0.024069669 0.0074654732 -12.442609 0 1540800 -12.442609 -12.442609 0.012659812 0.0015789794 -0.015448774 0.051849231 -12.442609 0 1540900 -12.442609 -12.442609 -0.001561085 -0.0089789379 0.0061122777 -0.001816595 -12.442609 0 1541000 -12.442609 -12.442609 -5.8444011e-05 0.0022867307 0.00059439757 -0.0030564603 -12.442609 0 1541100 -12.442609 -12.442609 2.715934e-05 -1.4552021e-05 1.8254753e-05 7.7775288e-05 -12.442609 0 1541170 -12.442609 -12.442609 6.5262152e-05 0.00011421109 4.9897263e-05 3.1678102e-05 -12.442609 0 Loop time of 1.84787 on 1 procs for 843 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 = -12.4422955377 -12.4426086064 -12.4426086064 Force two-norm initial, final = 0.0817643 4.26037e-07 Force max component initial, final = 0.0800956 3.75521e-07 Final line search alpha, max atom move = 1 3.75521e-07 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 94.70 Neigh | 0.0061452 | 0.0061452 | 0.0061452 | 0.0 | 0.33 Comm | 0.021144 | 0.021144 | 0.021144 | 0.0 | 1.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.06969 | | | 3.77 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1541170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541170 -12.439184 -12.439184 5.8495238 -1.5956141 0.31395464 18.830231 -12.439184 0 1541200 -12.439359 -12.439359 0.37192429 0.41220342 0.33143709 0.37213236 -12.439359 0 1541300 -12.439373 -12.439373 -0.13326831 0.10414874 0.19373337 -0.69768703 -12.439373 0 1541400 -12.439373 -12.439373 0.033908125 -0.025106405 -0.04703278 0.17386356 -12.439373 0 1541500 -12.439374 -12.439374 -0.008255356 0.00903524 0.014918095 -0.048719403 -12.439374 0 1541600 -12.439374 -12.439374 0.0053365922 -0.0068238151 0.0096992701 0.013134322 -12.439374 0 1541700 -12.439374 -12.439374 -9.5826816e-05 0.0011333925 -0.0018435231 0.00042265014 -12.439374 0 1541800 -12.439374 -12.439374 -0.00084390352 -0.0041281393 -0.0018843504 0.0034807791 -12.439374 0 1541900 -12.439374 -12.439374 -0.0018980076 -0.0012286105 -1.3283529e-05 -0.0044521287 -12.439374 0 1542000 -12.439374 -12.439374 -0.0014153145 -0.0032067152 -0.0019425774 0.00090334923 -12.439374 0 1542100 -12.439374 -12.439374 0.00094265877 -0.00015858143 0.00059907109 0.0023874866 -12.439374 0 1542200 -12.439374 -12.439374 0.00075627228 0.00089245705 0.0013457117 3.0648053e-05 -12.439374 0 1542227 -12.439374 -12.439374 -1.2888605e-06 -1.5778468e-06 -3.8569607e-07 -1.9030386e-06 -12.439374 0 Loop time of 2.41267 on 1 procs for 1057 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4391840645 -12.4393735734 -12.4393735734 Force two-norm initial, final = 0.0632152 2.7865e-07 Force max component initial, final = 0.0619111 7.2767e-08 Final line search alpha, max atom move = 0.5 3.63835e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2896 | 2.2896 | 2.2896 | 0.0 | 94.90 Neigh | 0.0086372 | 0.0086372 | 0.0086372 | 0.0 | 0.36 Comm | 0.026488 | 0.026488 | 0.026488 | 0.0 | 1.10 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Other | | 0.08667 | | | 3.59 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1542227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542227 -12.436958 -12.436958 4.1634144 -1.1960629 0.221549 13.464757 -12.436958 0 1542300 -12.437055 -12.437055 -0.022193234 0.033692151 -0.013302675 -0.086969177 -12.437055 0 1542400 -12.437057 -12.437057 0.10378918 0.084948116 0.10268981 0.1237296 -12.437057 0 1542500 -12.437057 -12.437057 0.011678254 0.013896767 -0.016617405 0.0377554 -12.437057 0 1542600 -12.437057 -12.437057 -0.00039328906 -0.013577565 0.0098049645 0.0025927337 -12.437057 0 1542700 -12.437057 -12.437057 0.0013557826 0.0049057907 -0.0012182654 0.00037982263 -12.437057 0 1542725 -12.437057 -12.437057 -0.00019498618 -0.00014629214 -0.00052727547 8.8609075e-05 -12.437057 0 Loop time of 1.44263 on 1 procs for 498 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 = -12.4369583124 -12.4370566978 -12.4370566978 Force two-norm initial, final = 0.0452202 2.4541e-06 Force max component initial, final = 0.0442815 1.73434e-06 Final line search alpha, max atom move = 1 1.73434e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 93.21 Neigh | 0.004601 | 0.004601 | 0.004601 | 0.0 | 0.32 Comm | 0.051821 | 0.051821 | 0.051821 | 0.0 | 3.59 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.04 Other | | 0.04086 | | | 2.83 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1542725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542725 -12.435586 -12.435586 2.5541613 -0.74963634 0.12675859 8.2853617 -12.435586 0 1542800 -12.435623 -12.435623 0.016473679 0.072102113 0.0074600773 -0.030141155 -12.435623 0 1542900 -12.435623 -12.435623 -0.0023111372 -0.012791868 0.066759908 -0.060901452 -12.435623 0 1543000 -12.435623 -12.435623 -0.032869065 -0.02718974 -0.019236136 -0.05218132 -12.435623 0 1543100 -12.435624 -12.435624 0.019331856 0.020992039 -0.014648832 0.051652361 -12.435624 0 1543200 -12.435624 -12.435624 0.00025110873 0.00066466943 0.00013185896 -4.3202204e-05 -12.435624 0 1543300 -12.435624 -12.435624 -1.0135577e-05 -1.0798604e-05 -7.8277985e-06 -1.1780327e-05 -12.435624 0 1543326 -12.435624 -12.435624 1.9860009e-05 1.2279847e-06 2.5164519e-05 3.3187524e-05 -12.435624 0 Loop time of 1.26955 on 1 procs for 601 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 = -12.4355856998 -12.4356235683 -12.4356235683 Force two-norm initial, final = 0.0278304 1.37205e-07 Force max component initial, final = 0.0272531 1.09164e-07 Final line search alpha, max atom move = 1 1.09164e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 94.97 Neigh | 0.0041482 | 0.0041482 | 0.0041482 | 0.0 | 0.33 Comm | 0.014011 | 0.014011 | 0.014011 | 0.0 | 1.10 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.04507 | | | 3.55 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1543326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543326 -12.435045 -12.435045 1.0100151 -0.28379786 0.033839952 3.2800033 -12.435045 0 1543400 -12.435051 -12.435051 -0.012575954 -0.016468854 -0.037882969 0.016623962 -12.435051 0 1543500 -12.435051 -12.435051 -0.0077399861 -0.025850838 -0.00017599082 0.0028068706 -12.435051 0 1543600 -12.435051 -12.435051 -0.023833823 -0.059638745 0.00063583651 -0.012498561 -12.435051 0 1543700 -12.435051 -12.435051 -0.00069397703 -0.0020697397 -0.00045526616 0.00044307481 -12.435051 0 1543800 -12.435051 -12.435051 -0.00012979471 -0.0006000988 -0.00010405805 0.0003147727 -12.435051 0 1543900 -12.435051 -12.435051 3.2427824e-06 -2.7913204e-05 -9.0991309e-06 4.6740682e-05 -12.435051 0 1544000 -12.435051 -12.435051 6.049399e-06 4.3247638e-06 8.8561721e-07 1.2937816e-05 -12.435051 0 1544100 -12.435051 -12.435051 -6.6235397e-08 -5.2806918e-07 7.2118649e-08 2.5724434e-07 -12.435051 0 1544190 -12.435051 -12.435051 -2.2942058e-08 -2.5023287e-08 -2.3829282e-08 -1.9973606e-08 -12.435051 0 Loop time of 1.83206 on 1 procs for 864 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 = -12.4350453601 -12.4350514018 -12.4350514018 Force two-norm initial, final = 0.0110135 1.31549e-10 Force max component initial, final = 0.0107902 8.23229e-11 Final line search alpha, max atom move = 1 8.23229e-11 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7442 | 1.7442 | 1.7442 | 0.0 | 95.21 Neigh | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.08 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 1.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.05 Other | | 0.06516 | | | 3.56 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1544190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544190 -12.435329 -12.435329 -0.48444447 0.17867113 -0.057666772 -1.5743378 -12.435329 0 1544200 -12.43533 -12.43533 0.046619714 -0.47020058 -0.14700391 0.75706363 -12.43533 0 1544300 -12.435331 -12.435331 0.021885165 -0.026161856 0.021496495 0.070320857 -12.435331 0 1544400 -12.435331 -12.435331 0.011239124 0.034683412 0.0071696178 -0.0081356565 -12.435331 0 1544500 -12.435331 -12.435331 -0.003506251 -0.004430723 -0.0010550394 -0.0050329905 -12.435331 0 1544600 -12.435331 -12.435331 -0.00010642873 0.00011402568 -0.00052311511 8.9803224e-05 -12.435331 0 1544689 -12.435331 -12.435331 -0.00011674741 -0.00029787661 -1.1202602e-05 -4.1163012e-05 -12.435331 0 Loop time of 1.32282 on 1 procs for 499 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 = -12.4353292864 -12.4353307003 -12.4353307003 Force two-norm initial, final = 0.00530275 1.01367e-06 Force max component initial, final = 0.00517933 9.79943e-07 Final line search alpha, max atom move = 1 9.79943e-07 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 0.88 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.04 Other | | 0.06201 | | | 4.69 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: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 134.431 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 : 1544689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544689 -12.436443 -12.436443 -1.9441363 0.61832005 -0.14653672 -6.3041923 -12.436443 0 1544700 -12.436461 -12.436461 1.2483546 1.9338477 0.55215596 1.2590601 -12.436461 0 1544800 -12.436466 -12.436466 -0.029372502 -0.091265429 -0.075608538 0.078756462 -12.436466 0 1544900 -12.436466 -12.436466 -0.038195867 -0.037547387 -0.043126641 -0.033913573 -12.436466 0 1545000 -12.436466 -12.436466 -0.020882583 -0.043101294 -0.011846849 -0.007699607 -12.436466 0 1545100 -12.436466 -12.436466 0.0018519967 0.0038350122 0.00043232038 0.0012886575 -12.436466 0 1545130 -12.436466 -12.436466 0.0010503237 0.0022721826 -0.000799921 0.0016787095 -12.436466 0 Loop time of 1.94843 on 1 procs for 441 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 = -12.436442665 -12.4364657958 -12.4364657958 Force two-norm initial, final = 0.0211936 9.74056e-06 Force max component initial, final = 0.0207393 7.47421e-06 Final line search alpha, max atom move = 1 7.47421e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8969 | 1.8969 | 1.8969 | 0.0 | 97.36 Neigh | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.10 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 0.58 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.02 Other | | 0.03767 | | | 1.93 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1545130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545130 -12.438404 -12.438404 -3.3815615 1.0200141 -0.23275829 -10.93194 -12.438404 0 1545200 -12.438474 -12.438474 0.0068365458 0.31114303 -0.14803211 -0.14260128 -12.438474 0 1545300 -12.438474 -12.438474 0.062183242 0.01501886 0.14058206 0.030948808 -12.438474 0 1545400 -12.438475 -12.438475 0.014873589 0.040558377 0.0097101059 -0.0056477154 -12.438475 0 1545500 -12.438475 -12.438475 0.011559972 0.0089929211 0.0063201803 0.019366815 -12.438475 0 1545600 -12.438475 -12.438475 -0.0025326653 -0.0025601382 -0.002887681 -0.0021501767 -12.438475 0 1545700 -12.438475 -12.438475 0.0016901312 0.0032658052 0.00026915778 0.0015354306 -12.438475 0 1545703 -12.438475 -12.438475 0.00024021944 1.8551694e-05 0.00043548761 0.00026661903 -12.438475 0 Loop time of 1.70222 on 1 procs for 573 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 = -12.4384036154 -12.4384745808 -12.4384745808 Force two-norm initial, final = 0.0367334 1.94472e-06 Force max component initial, final = 0.0359602 1.43231e-06 Final line search alpha, max atom move = 1 1.43231e-06 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.619 | 1.619 | 1.619 | 0.0 | 95.11 Neigh | 0.0050352 | 0.0050352 | 0.0050352 | 0.0 | 0.30 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 0.96 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.04 Other | | 0.06119 | | | 3.59 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1545703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545703 -12.441242 -12.441242 -4.8112744 1.3568893 -0.3118217 -15.478891 -12.441242 0 1545800 -12.441386 -12.441386 -0.045309015 -0.065686639 -0.13106056 0.060820154 -12.441386 0 1545900 -12.441387 -12.441387 -0.017802277 0.011099237 -0.044662188 -0.019843881 -12.441387 0 1546000 -12.441387 -12.441387 -0.00015813807 -0.00022817393 -0.00014166655 -0.00010457373 -12.441387 0 1546100 -12.441387 -12.441387 -4.1108597e-05 9.6932622e-05 -0.00095099134 0.00073073293 -12.441387 0 1546116 -12.441387 -12.441387 0.0010249883 0.00072553669 0.00083143934 0.0015179888 -12.441387 0 Loop time of 1.02587 on 1 procs for 413 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 = -12.4412421354 -12.441387281 -12.441387281 Force two-norm initial, final = 0.0519837 6.19997e-06 Force max component initial, final = 0.050909 4.99255e-06 Final line search alpha, max atom move = 1 4.99255e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97319 | 0.97319 | 0.97319 | 0.0 | 94.86 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.40 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 1.13 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.04 Other | | 0.03652 | | | 3.56 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1546116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546116 -12.444998 -12.444998 -6.2362642 1.6147339 -0.38303289 -19.940494 -12.444998 0 1546200 -12.445229 -12.445229 -0.24706663 -0.81318819 -0.23676619 0.30875449 -12.445229 0 1546300 -12.445239 -12.445239 -0.098377244 -0.74393407 0.12987689 0.31892546 -12.445239 0 1546400 -12.445242 -12.445242 0.20954729 0.033701427 0.29559291 0.29934752 -12.445242 0 1546500 -12.445243 -12.445243 0.027230365 0.068964006 0.042772075 -0.030044987 -12.445243 0 1546600 -12.445244 -12.445244 -0.0057942794 0.00081660434 -0.010274311 -0.0079251311 -12.445244 0 1546700 -12.445244 -12.445244 -0.0063717058 -0.0067660027 -0.0072452951 -0.0051038196 -12.445244 0 1546800 -12.445244 -12.445244 0.0010605554 0.0045804725 -0.0075800952 0.0061812891 -12.445244 0 1546900 -12.445244 -12.445244 -0.00024727516 0.00048860005 -0.00048923053 -0.000741195 -12.445244 0 1546966 -12.445244 -12.445244 -3.8032671e-07 -5.1981872e-06 1.2099093e-06 2.8472977e-06 -12.445244 0 Loop time of 2.14756 on 1 procs for 850 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 = -12.4449975737 -12.4452436448 -12.4452436448 Force two-norm initial, final = 0.0669275 2.76034e-08 Force max component initial, final = 0.0655677 1.70869e-08 Final line search alpha, max atom move = 1 1.70869e-08 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0367 | 2.0367 | 2.0367 | 0.0 | 94.84 Neigh | 0.0090032 | 0.0090032 | 0.0090032 | 0.0 | 0.42 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 1.13 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04 Other | | 0.07639 | | | 3.56 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1546966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546966 -12.449745 -12.449745 -7.0003386 2.6281092 -0.31685439 -23.312271 -12.449745 0 1547000 -12.45006 -12.45006 -0.35688382 0.32564328 2.2734346 -3.6697294 -12.45006 0 1547100 -12.450102 -12.450102 -0.10049239 -0.29639114 0.0098649496 -0.014950964 -12.450102 0 1547200 -12.450102 -12.450102 -0.015801387 0.029670571 -0.066442765 -0.010631968 -12.450102 0 1547300 -12.450102 -12.450102 -0.012620009 -0.012953149 0.009762485 -0.034669364 -12.450102 0 1547400 -12.450102 -12.450102 -0.0020273181 0.0034598874 -0.0047700222 -0.0047718195 -12.450102 0 1547500 -12.450102 -12.450102 0.0044348698 0.0055872672 0.0062520157 0.0014653266 -12.450102 0 1547600 -12.450102 -12.450102 0.0021007035 0.0044935443 -0.00039289074 0.0022014571 -12.450102 0 1547700 -12.450102 -12.450102 -0.00027755401 -0.00026013036 -0.00035868041 -0.00021385127 -12.450102 0 1547784 -12.450102 -12.450102 6.3200443e-07 1.177177e-06 2.098618e-07 5.0897455e-07 -12.450102 0 Loop time of 2.48414 on 1 procs for 818 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4497447519 -12.4501024497 -12.4501024497 Force two-norm initial, final = 0.078548 5.3797e-09 Force max component initial, final = 0.0766317 3.86806e-09 Final line search alpha, max atom move = 0.5 1.93403e-09 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3259 | 2.3259 | 2.3259 | 0.0 | 93.63 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 0.62 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 0.92 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.04 Other | | 0.1188 | | | 4.78 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1547784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547784 -12.455488 -12.455488 -9.0711641 1.7330614 -0.47639811 -28.470156 -12.455488 0 1547800 -12.455932 -12.455932 0.54431559 0.98721173 1.4703586 -0.82462357 -12.455932 0 1547900 -12.456011 -12.456011 0.1608092 0.30601478 -0.0062368464 0.18264968 -12.456011 0 1548000 -12.456012 -12.456012 0.0032095546 -0.0017274095 0.026808469 -0.015452395 -12.456012 0 1548100 -12.456012 -12.456012 -0.0045990009 -0.0030595747 -0.0029944708 -0.0077429573 -12.456012 0 1548200 -12.456012 -12.456012 0.0044576382 0.0076247111 0.0026649292 0.0030832742 -12.456012 0 1548300 -12.456012 -12.456012 0.00029479891 0.0021477072 -0.00050439062 -0.00075891986 -12.456012 0 1548400 -12.456012 -12.456012 -0.00036279327 0.0010576694 0.00022767571 -0.002373725 -12.456012 0 1548500 -12.456012 -12.456012 0.0005482625 0.0043027435 0.00029183467 -0.0029497907 -12.456012 0 1548600 -12.456012 -12.456012 3.3561859e-05 2.1783164e-05 1.6189762e-05 6.2712653e-05 -12.456012 0 1548700 -12.456012 -12.456012 -2.7897692e-06 -5.8748957e-06 -1.4085162e-06 -1.0858957e-06 -12.456012 0 1548800 -12.456012 -12.456012 -1.2299054e-08 -3.5796791e-09 -9.9801581e-10 -3.2319467e-08 -12.456012 0 1548817 -12.456012 -12.456012 2.1043838e-09 2.7080877e-09 5.1472795e-09 -1.5422157e-09 -12.456012 0 Loop time of 2.44091 on 1 procs for 1033 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 = -12.4554876993 -12.4560122095 -12.4560122095 Force two-norm initial, final = 0.0954075 3.65621e-11 Force max component initial, final = 0.0935545 1.69077e-11 Final line search alpha, max atom move = 1 1.69077e-11 Iterations, force evaluations = 1033 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3039 | 2.3039 | 2.3039 | 0.0 | 94.39 Neigh | 0.013171 | 0.013171 | 0.013171 | 0.0 | 0.54 Comm | 0.028398 | 0.028398 | 0.028398 | 0.0 | 1.16 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.05 Other | | 0.09411 | | | 3.86 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548817 -12.462258 -12.462258 -10.412052 1.5540456 -0.45615202 -32.334049 -12.462258 0 1548900 -12.462921 -12.462921 -0.97773263 -0.89325032 -0.49925627 -1.5406913 -12.462921 0 1549000 -12.462947 -12.462947 0.068964491 0.06460285 0.33681418 -0.19452355 -12.462947 0 1549100 -12.462948 -12.462948 0.046512645 0.41909056 -0.02713858 -0.25241405 -12.462948 0 1549200 -12.462951 -12.462951 -0.1146662 -0.11206156 -0.11962728 -0.11230976 -12.462951 0 1549300 -12.462951 -12.462951 0.015995829 0.0095815474 0.010342163 0.028063777 -12.462951 0 1549400 -12.462951 -12.462951 -0.0016912321 0.00011189806 0.00043366617 -0.0056192605 -12.462951 0 1549500 -12.462951 -12.462951 2.8221622e-05 -0.00015346311 -0.00021513179 0.00045325976 -12.462951 0 1549533 -12.462951 -12.462951 -3.8397833e-07 2.4889137e-05 -2.2906545e-05 -3.134527e-06 -12.462951 0 Loop time of 1.83264 on 1 procs for 716 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4622580223 -12.4629506352 -12.4629506352 Force two-norm initial, final = 0.108276 1.56183e-07 Force max component initial, final = 0.106206 8.17062e-08 Final line search alpha, max atom move = 0.5 4.08531e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7214 | 1.7214 | 1.7214 | 0.0 | 93.93 Neigh | 0.0222 | 0.0222 | 0.0222 | 0.0 | 1.21 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 1.17 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.06669 | | | 3.64 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1549533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549533 -12.470121 -12.470121 -11.35118 1.7274635 -0.16520114 -35.615804 -12.470121 0 1549600 -12.470957 -12.470957 -0.054161257 -0.206219 -0.13448574 0.17822097 -12.470957 0 1549700 -12.470978 -12.470978 -0.078189197 0.27289066 -0.24041768 -0.26704057 -12.470978 0 1549800 -12.470979 -12.470979 -0.049539675 0.17482877 -0.088609976 -0.23483782 -12.470979 0 1549900 -12.47098 -12.47098 -0.084383778 -0.076221783 -0.085958135 -0.090971416 -12.47098 0 1550000 -12.47098 -12.47098 -0.00093162485 -0.006891127 0.00010193172 0.0039943208 -12.47098 0 1550100 -12.47098 -12.47098 -0.0031184075 -0.0051914643 -0.0016702122 -0.002493546 -12.47098 0 1550193 -12.47098 -12.47098 5.9169842e-05 -0.0010325998 0.00033961851 0.00087049079 -12.47098 0 Loop time of 1.76358 on 1 procs for 660 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4701213935 -12.4709798115 -12.4709798115 Force two-norm initial, final = 0.119246 4.62757e-06 Force max component initial, final = 0.116928 3.38795e-06 Final line search alpha, max atom move = 1 3.38795e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 94.38 Neigh | 0.020307 | 0.020307 | 0.020307 | 0.0 | 1.15 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 1.08 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.05885 | | | 3.34 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1550193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550193 -12.4789 -12.4789 -13.689142 -1.5355534 -0.29059205 -39.24128 -12.4789 0 1550200 -12.479581 -12.479581 -0.84457118 -1.9234216 -2.0491983 1.4389064 -12.479581 0 1550300 -12.479923 -12.479923 0.20130318 0.62926769 -0.52708581 0.50172765 -12.479923 0 1550400 -12.479938 -12.479938 0.12567461 -0.16601441 0.21013221 0.33290604 -12.479938 0 1550500 -12.479939 -12.479939 0.012895089 -0.038491441 0.027478074 0.049698635 -12.479939 0 1550600 -12.479939 -12.479939 -0.041526874 -0.11796333 -0.00020991155 -0.0064073753 -12.479939 0 1550700 -12.479939 -12.479939 -0.013406644 -0.011176906 -0.01510616 -0.013936867 -12.479939 0 1550800 -12.479939 -12.479939 -0.0013398654 0.00086410384 -0.0077225934 0.0028388933 -12.479939 0 1550900 -12.479939 -12.479939 -0.00037695255 -0.0040935028 -0.0039826484 0.0069452935 -12.479939 0 1550975 -12.479939 -12.479939 0.00079139826 0.0013237426 -6.100069e-06 0.0010565523 -12.479939 0 Loop time of 2.01369 on 1 procs for 782 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 = -12.4789002155 -12.4799386764 -12.4799386764 Force two-norm initial, final = 0.131243 5.56814e-06 Force max component initial, final = 0.128763 4.34069e-06 Final line search alpha, max atom move = 1 4.34069e-06 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8922 | 1.8922 | 1.8922 | 0.0 | 93.96 Neigh | 0.025885 | 0.025885 | 0.025885 | 0.0 | 1.29 Comm | 0.023277 | 0.023277 | 0.023277 | 0.0 | 1.16 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.04 Other | | 0.07137 | | | 3.54 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1550975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550975 -12.488342 -12.488342 -13.875985 -1.9991372 -0.34301169 -39.285806 -12.488342 0 1551000 -12.48926 -12.48926 0.0085452334 1.2915209 -0.18245554 -1.0834297 -12.48926 0 1551100 -12.489419 -12.489419 0.17735306 0.3746509 -0.029206723 0.18661499 -12.489419 0 1551200 -12.489421 -12.489421 0.074046864 0.04247212 0.092039615 0.087628857 -12.489421 0 1551300 -12.489423 -12.489423 0.32249543 0.2678588 0.54860448 0.15102302 -12.489423 0 1551400 -12.489424 -12.489424 0.033637089 -0.019304826 0.081521606 0.038694486 -12.489424 0 1551500 -12.489424 -12.489424 0.067216 0.056772735 -0.015561157 0.16043642 -12.489424 0 1551600 -12.489424 -12.489424 0.015040116 0.024649619 -0.013635873 0.034106603 -12.489424 0 1551700 -12.489424 -12.489424 -0.0003734466 0.00044567684 -0.00088352781 -0.00068248882 -12.489424 0 1551800 -12.489424 -12.489424 -0.00057597355 -1.4701047e-05 5.8755492e-06 -0.0017190951 -12.489424 0 1551900 -12.489424 -12.489424 4.565264e-05 0.00011482642 0.00014255338 -0.00012042188 -12.489424 0 1552000 -12.489424 -12.489424 1.7519334e-05 1.1549499e-05 7.0378828e-06 3.397062e-05 -12.489424 0 1552100 -12.489424 -12.489424 8.2121188e-07 2.4569927e-06 9.6654059e-06 -9.6587629e-06 -12.489424 0 1552141 -12.489424 -12.489424 4.1395367e-06 8.133796e-06 1.5528925e-06 2.7319218e-06 -12.489424 0 Loop time of 3.09562 on 1 procs for 1166 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 = -12.488342275 -12.4894243168 -12.4894243168 Force two-norm initial, final = 0.131544 2.91598e-08 Force max component initial, final = 0.128832 2.66554e-08 Final line search alpha, max atom move = 1 2.66554e-08 Iterations, force evaluations = 1166 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8857 | 2.8857 | 2.8857 | 0.0 | 93.22 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 0.87 Comm | 0.044354 | 0.044354 | 0.044354 | 0.0 | 1.43 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.04 Other | | 0.137 | | | 4.43 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1552141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552141 -12.497699 -12.497699 -12.470745 -1.5585296 1.1918366 -37.045543 -12.497699 0 1552200 -12.498648 -12.498648 -0.017318723 -1.6140123 1.1897533 0.37230287 -12.498648 0 1552300 -12.498673 -12.498673 -0.22784941 -0.68369487 -0.035386938 0.035533564 -12.498673 0 1552400 -12.498675 -12.498675 -0.19999227 -0.14404609 0.12451565 -0.58044637 -12.498675 0 1552500 -12.498677 -12.498677 -0.059313381 0.067559051 -0.069511838 -0.17598736 -12.498677 0 1552600 -12.498678 -12.498678 0.0050901304 -0.009657726 0.045595984 -0.020667867 -12.498678 0 1552700 -12.498678 -12.498678 -0.0057640827 -0.008346277 0.013843326 -0.022789297 -12.498678 0 1552800 -12.498678 -12.498678 -0.0099158888 -0.016299446 -0.0037616954 -0.0096865251 -12.498678 0 1552900 -12.498678 -12.498678 -0.00039951216 0.00018864185 -0.00056800269 -0.00081917563 -12.498678 0 1553000 -12.498678 -12.498678 -0.0006896457 -0.0009601537 0.0012637833 -0.0023725667 -12.498678 0 1553100 -12.498678 -12.498678 -3.3347122e-05 -7.9691907e-05 -7.9695149e-05 5.934569e-05 -12.498678 0 1553200 -12.498678 -12.498678 1.4709576e-06 1.4291035e-06 1.4047048e-06 1.5790646e-06 -12.498678 0 1553252 -12.498678 -12.498678 -3.5991448e-08 -6.8490072e-08 -7.3190669e-08 3.3706396e-08 -12.498678 0 Loop time of 2.32527 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4976993164 -12.498678158 -12.498678158 Force two-norm initial, final = 0.124058 4.38976e-10 Force max component initial, final = 0.121414 2.39757e-10 Final line search alpha, max atom move = 1 2.39757e-10 Iterations, force evaluations = 1111 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1882 | 2.1882 | 2.1882 | 0.0 | 94.11 Neigh | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.80 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 1.23 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.05 Other | | 0.08861 | | | 3.81 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1553252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553252 -12.505935 -12.505935 -10.765554 -3.2566063 2.4025107 -31.442565 -12.505935 0 1553300 -12.506589 -12.506589 0.87275499 0.322638 1.9277189 0.36790805 -12.506589 0 1553400 -12.506635 -12.506635 -0.031204795 -0.3245192 0.53452099 -0.30361617 -12.506635 0 1553500 -12.506638 -12.506638 -0.022858936 -0.0085272936 -0.038963037 -0.021086478 -12.506638 0 1553600 -12.506638 -12.506638 -0.033338191 0.0028779034 -0.052500571 -0.050391906 -12.506638 0 1553700 -12.506638 -12.506638 -0.00018905007 -0.00045395204 -0.00023409641 0.00012089823 -12.506638 0 1553800 -12.506638 -12.506638 -3.2481793e-05 -4.3775071e-05 -7.7439333e-07 -5.2895915e-05 -12.506638 0 1553801 -12.506638 -12.506638 1.7347075e-05 -1.8660245e-05 5.5862797e-05 1.4838673e-05 -12.506638 0 Loop time of 1.16346 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5059354962 -12.5066377164 -12.5066377164 Force two-norm initial, final = 0.105998 1.99218e-07 Force max component initial, final = 0.102997 1.8291e-07 Final line search alpha, max atom move = 1 1.8291e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 93.43 Neigh | 0.016762 | 0.016762 | 0.016762 | 0.0 | 1.44 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 1.26 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.04426 | | | 3.80 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1553801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553801 -12.511759 -12.511759 -7.800727 -5.6708862 3.9181597 -21.649454 -12.511759 0 1553900 -12.512091 -12.512091 -0.29127277 -0.097290035 -0.86538035 0.088852084 -12.512091 0 1554000 -12.512099 -12.512099 -0.16209874 0.41478344 -0.21658651 -0.68449317 -12.512099 0 1554100 -12.5121 -12.5121 -0.04687035 -0.15965125 0.085528553 -0.066488348 -12.5121 0 1554200 -12.512101 -12.512101 0.051146937 0.019977823 0.085525255 0.047937733 -12.512101 0 1554300 -12.512101 -12.512101 0.017410486 -0.00068022442 0.032319608 0.020592075 -12.512101 0 1554400 -12.512101 -12.512101 0.011735094 -0.02724656 0.024890037 0.037561805 -12.512101 0 1554500 -12.512101 -12.512101 -0.0064504831 0.00051534157 -0.014122089 -0.0057447015 -12.512101 0 1554600 -12.512101 -12.512101 -0.0013890918 -0.0015489507 -0.001497607 -0.0011207178 -12.512101 0 1554700 -12.512101 -12.512101 0.0014846421 0.0025630226 0.0029004977 -0.001009594 -12.512101 0 1554800 -12.512101 -12.512101 6.2340488e-05 -0.00017841451 -0.0002100692 0.00057550517 -12.512101 0 1554900 -12.512101 -12.512101 -3.396155e-05 -0.00029773723 0.00024255736 -4.6704773e-05 -12.512101 0 1554949 -12.512101 -12.512101 1.2197996e-05 1.693204e-05 6.0803336e-06 1.3581613e-05 -12.512101 0 Loop time of 2.36798 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5117589334 -12.5121007502 -12.5121007502 Force two-norm initial, final = 0.0758559 1.27315e-07 Force max component initial, final = 0.0708884 5.54255e-08 Final line search alpha, max atom move = 1 5.54255e-08 Iterations, force evaluations = 1148 2293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2351 | 2.2351 | 2.2351 | 0.0 | 94.39 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 0.44 Comm | 0.028802 | 0.028802 | 0.028802 | 0.0 | 1.22 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.05 Other | | 0.09237 | | | 3.90 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 23 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 : 1554949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554949 -12.514182 -12.514182 -3.2061819 -6.9616574 5.7792357 -8.436124 -12.514182 0 1555000 -12.514225 -12.514225 -0.56788072 -1.3773103 -0.86021401 0.53388213 -12.514225 0 1555100 -12.514231 -12.514231 -0.12956325 0.28896284 -0.25078486 -0.42686773 -12.514231 0 1555200 -12.514232 -12.514232 -0.0485342 -0.23513793 0.098602458 -0.0090671312 -12.514232 0 1555300 -12.514232 -12.514232 -0.022145902 -0.028633994 -0.021758757 -0.016044956 -12.514232 0 1555400 -12.514232 -12.514232 0.029594135 0.02372271 0.041044499 0.024015197 -12.514232 0 1555500 -12.514232 -12.514232 0.0034583426 0.0062156874 0.0090606748 -0.0049013344 -12.514232 0 1555600 -12.514232 -12.514232 -0.00050170157 0.00075757735 0.00092051896 -0.003183201 -12.514232 0 1555700 -12.514232 -12.514232 0.0018141334 0.009642852 5.4974362e-05 -0.0042554261 -12.514232 0 1555800 -12.514232 -12.514232 7.4936448e-05 0.00013011074 0.00029625648 -0.00020155788 -12.514232 0 1555900 -12.514232 -12.514232 2.1271199e-06 1.0933693e-06 3.501923e-06 1.7860674e-06 -12.514232 0 1556000 -12.514232 -12.514232 8.3260311e-09 1.9082326e-08 2.8486091e-08 -2.2590324e-08 -12.514232 0 1556006 -12.514232 -12.514232 3.0022566e-10 -2.2596053e-09 3.1069199e-09 5.3362321e-11 -12.514232 0 Loop time of 2.73859 on 1 procs for 1057 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.514181771 -12.514232137 -12.514232137 Force two-norm initial, final = 0.040909 1.24769e-10 Force max component initial, final = 0.0276144 2.61343e-11 Final line search alpha, max atom move = 0.5 1.30672e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5545 | 2.5545 | 2.5545 | 0.0 | 93.28 Neigh | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.09 Comm | 0.026105 | 0.026105 | 0.026105 | 0.0 | 0.95 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.04 Other | | 0.1543 | | | 5.63 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1556006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556006 -12.513015 -12.513015 1.7347398 -7.5389775 7.3111789 5.4320181 -12.513015 0 1556100 -12.513039 -12.513039 0.0091003671 0.013486484 0.0030407759 0.010773841 -12.513039 0 1556200 -12.513039 -12.513039 -0.0010500175 0.0099519739 -0.0031650195 -0.0099370068 -12.513039 0 1556300 -12.513039 -12.513039 -0.0052260605 -0.0057510339 -0.0071537427 -0.0027734051 -12.513039 0 1556400 -12.513039 -12.513039 2.6832567e-06 -5.3263267e-06 1.0236985e-05 3.139112e-06 -12.513039 0 1556461 -12.513039 -12.513039 -1.4144937e-05 8.7231692e-06 -3.4074981e-05 -1.7082997e-05 -12.513039 0 Loop time of 1.07917 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.513015434 -12.5130390732 -12.5130390732 Force two-norm initial, final = 0.0388824 1.2831e-07 Force max component initial, final = 0.024675 1.11514e-07 Final line search alpha, max atom move = 1 1.11514e-07 Iterations, force evaluations = 455 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 94.72 Neigh | 0.0019877 | 0.0019877 | 0.0019877 | 0.0 | 0.18 Comm | 0.01234 | 0.01234 | 0.01234 | 0.0 | 1.14 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.042 | | | 3.89 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556461 -12.509187 -12.509187 5.7079446 -7.420106 8.0967817 16.447158 -12.509187 0 1556500 -12.509351 -12.509351 0.13097321 0.12752807 0.06531493 0.20007662 -12.509351 0 1556600 -12.509358 -12.509358 -0.0072215295 0.0012311778 -0.0090015551 -0.013894211 -12.509358 0 1556700 -12.509358 -12.509358 -0.010270854 -0.014307663 -0.0037513932 -0.012753505 -12.509358 0 1556800 -12.509358 -12.509358 -0.0020434825 -0.025040244 0.020426602 -0.0015168054 -12.509358 0 1556900 -12.509358 -12.509358 -0.0033217375 0.0011838196 -0.018905048 0.007756016 -12.509358 0 1557000 -12.509358 -12.509358 -1.824625e-05 -3.1286024e-05 -3.0596435e-05 7.1437096e-06 -12.509358 0 1557100 -12.509358 -12.509358 -2.7018146e-05 -2.3122433e-05 -1.4292036e-05 -4.3639969e-05 -12.509358 0 1557139 -12.509358 -12.509358 1.7995437e-06 2.4437382e-06 2.8834788e-06 7.1414242e-08 -12.509358 0 Loop time of 1.68416 on 1 procs for 678 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 = -12.5091867153 -12.5093578174 -12.5093578174 Force two-norm initial, final = 0.0657274 1.28588e-08 Force max component initial, final = 0.0538345 9.43842e-09 Final line search alpha, max atom move = 1 9.43842e-09 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5977 | 1.5977 | 1.5977 | 0.0 | 94.87 Neigh | 0.0058219 | 0.0058219 | 0.0058219 | 0.0 | 0.35 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 1.09 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.06134 | | | 3.64 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557139 -12.513746 -12.513746 -6.6839503 -1.2567442 -0.29939073 -18.495716 -12.513746 0 1557200 -12.513977 -12.513977 -0.16475733 0.0091471954 0.47810532 -0.98152452 -12.513977 0 1557300 -12.513982 -12.513982 0.20011204 0.12018592 0.11322447 0.36692575 -12.513982 0 1557400 -12.513982 -12.513982 0.15149608 0.20269232 0.19200702 0.059788903 -12.513982 0 1557500 -12.513982 -12.513982 -0.015643555 -0.026484864 -0.0046965287 -0.015749271 -12.513982 0 1557600 -12.513982 -12.513982 -0.0024118664 0.0023336905 -0.017196372 0.0076270825 -12.513982 0 1557700 -12.513982 -12.513982 0.0020897655 0.003273353 0.0057663316 -0.0027703881 -12.513982 0 1557788 -12.513982 -12.513982 -0.0005544614 -0.00026418051 0.00025848961 -0.0016576933 -12.513982 0 Loop time of 1.47314 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5137464947 -12.5139819254 -12.5139819254 Force two-norm initial, final = 0.0620157 5.78343e-06 Force max component initial, final = 0.060551 5.42725e-06 Final line search alpha, max atom move = 1 5.42725e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3912 | 1.3912 | 1.3912 | 0.0 | 94.44 Neigh | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.44 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 1.19 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.05704 | | | 3.87 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1557788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557788 -12.509255 -12.509255 7.4330789 -6.7699155 8.9840192 20.085133 -12.509255 0 1557800 -12.509455 -12.509455 -3.7721781 -7.8546631 -0.75677402 -2.7050971 -12.509455 0 1557900 -12.509503 -12.509503 0.0075103797 -0.022789078 -0.00065657577 0.045976793 -12.509503 0 1558000 -12.509505 -12.509505 0.01439743 0.016268623 -0.021520741 0.048444408 -12.509505 0 1558100 -12.509505 -12.509505 0.012386746 0.0077247406 0.014673342 0.014762155 -12.509505 0 1558200 -12.509505 -12.509505 8.4198302e-05 0.0004061451 -0.00046010767 0.00030655748 -12.509505 0 1558300 -12.509505 -12.509505 5.4319848e-06 2.9176134e-05 -2.4208191e-06 -1.0459361e-05 -12.509505 0 1558366 -12.509505 -12.509505 6.2473289e-07 1.6470467e-06 -5.0890332e-07 7.3605531e-07 -12.509505 0 Loop time of 1.47532 on 1 procs for 578 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 = -12.509255369 -12.5095046428 -12.5095046428 Force two-norm initial, final = 0.0766223 9.30655e-09 Force max component initial, final = 0.0657389 5.39311e-09 Final line search alpha, max atom move = 1 5.39311e-09 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3948 | 1.3948 | 1.3948 | 0.0 | 94.55 Neigh | 0.010873 | 0.010873 | 0.010873 | 0.0 | 0.74 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 1.11 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.05248 | | | 3.56 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1558366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558366 -12.504078 -12.504078 8.219949 -6.6471415 8.2912049 23.015784 -12.504078 0 1558400 -12.504391 -12.504391 0.19343383 3.149624 -2.3382519 -0.23107063 -12.504391 0 1558500 -12.504424 -12.504424 0.28052414 0.090959971 0.36253652 0.38807594 -12.504424 0 1558600 -12.504424 -12.504424 0.025407205 0.0099846951 0.042946746 0.023290174 -12.504424 0 1558700 -12.504424 -12.504424 0.0034166934 0.0053248376 0.00076500984 0.0041602328 -12.504424 0 1558800 -12.504424 -12.504424 -0.00073719036 -1.2456741e-06 -0.0027142998 0.00050397438 -12.504424 0 1558900 -12.504424 -12.504424 0.00063537681 -0.00026918356 0.001922129 0.00025318495 -12.504424 0 1559000 -12.504424 -12.504424 -0.00018878741 7.8526438e-06 -0.00025114645 -0.00032306844 -12.504424 0 1559100 -12.504424 -12.504424 -5.2367323e-05 -2.7640317e-05 3.2029802e-05 -0.00016149145 -12.504424 0 1559200 -12.504424 -12.504424 -2.2799519e-07 7.6969242e-07 -8.5443169e-07 -5.992463e-07 -12.504424 0 1559300 -12.504424 -12.504424 -2.4983706e-08 -8.9571006e-08 -2.2590299e-09 1.6878917e-08 -12.504424 0 1559400 -12.504424 -12.504424 -6.0294714e-10 -4.7377833e-09 1.3502614e-09 1.5786804e-09 -12.504424 0 1559427 -12.504424 -12.504424 -7.1751327e-11 -6.8282286e-10 2.2211278e-09 -1.753559e-09 -12.504424 0 Loop time of 2.42636 on 1 procs for 1061 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5040780476 -12.5044241741 -12.5044241741 Force two-norm initial, final = 0.0844879 1.67201e-11 Force max component initial, final = 0.0753488 7.27301e-12 Final line search alpha, max atom move = 0.5 3.6365e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2937 | 2.2937 | 2.2937 | 0.0 | 94.53 Neigh | 0.0093603 | 0.0093603 | 0.0093603 | 0.0 | 0.39 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 1.17 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.05 Other | | 0.09354 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1559427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559427 -12.499176 -12.499176 8.0179105 -5.4611482 7.1036306 22.411249 -12.499176 0 1559500 -12.49947 -12.49947 -0.68990407 -0.61918298 -0.87088818 -0.57964105 -12.49947 0 1559600 -12.499473 -12.499473 -0.0052465972 -0.02333746 0.030238846 -0.022641177 -12.499473 0 1559700 -12.499473 -12.499473 -0.056787598 -0.12214361 -0.032265991 -0.01595319 -12.499473 0 1559800 -12.499473 -12.499473 0.00047077065 -0.0058078021 0.010589169 -0.0033690554 -12.499473 0 1559891 -12.499473 -12.499473 6.220643e-06 -0.00013740949 0.00023985071 -8.3779284e-05 -12.499473 0 Loop time of 1.09649 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4991758576 -12.4994733207 -12.4994733207 Force two-norm initial, final = 0.0805029 1.14568e-06 Force max component initial, final = 0.0733917 7.85612e-07 Final line search alpha, max atom move = 1 7.85612e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 94.01 Neigh | 0.0098903 | 0.0098903 | 0.0098903 | 0.0 | 0.90 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 1.20 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.04202 | | | 3.83 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1559891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559891 -12.49489 -12.49489 6.7021338 -4.4688849 5.0258287 19.549458 -12.49489 0 1559900 -12.495044 -12.495044 4.7305842 7.113385 1.8249813 5.2533862 -12.495044 0 1560000 -12.495111 -12.495111 -0.0088941866 -0.1798765 0.43388358 -0.28068964 -12.495111 0 1560100 -12.495115 -12.495115 -0.046447315 -0.048876737 -0.24079054 0.15032534 -12.495115 0 1560200 -12.495116 -12.495116 -0.042390689 -0.090688466 0.12515883 -0.16164243 -12.495116 0 1560300 -12.495116 -12.495116 0.087152744 0.094868072 0.080849247 0.085740914 -12.495116 0 1560400 -12.495117 -12.495117 0.028410255 -0.001256672 0.017799668 0.06868777 -12.495117 0 1560500 -12.495117 -12.495117 0.019949206 0.028807783 0.023628387 0.0074114497 -12.495117 0 1560600 -12.495117 -12.495117 7.1789762e-05 -0.0089939869 0.0076124179 0.0015969383 -12.495117 0 1560700 -12.495117 -12.495117 -0.0089295511 -0.0070491888 -0.0095272852 -0.010212179 -12.495117 0 1560800 -12.495117 -12.495117 -0.0012457971 -0.0004089096 -0.00028746436 -0.0030410174 -12.495117 0 1560900 -12.495117 -12.495117 -0.00028760861 5.2173281e-05 0.00010161752 -0.0010166166 -12.495117 0 1560955 -12.495117 -12.495117 2.3631275e-05 -1.4632927e-05 2.7236242e-05 5.829051e-05 -12.495117 0 Loop time of 2.7643 on 1 procs for 1064 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4948895951 -12.4951166887 -12.4951166887 Force two-norm initial, final = 0.0689972 3.10536e-07 Force max component initial, final = 0.0640372 1.90933e-07 Final line search alpha, max atom move = 0.5 9.54664e-08 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6008 | 2.6008 | 2.6008 | 0.0 | 94.09 Neigh | 0.0086956 | 0.0086956 | 0.0086956 | 0.0 | 0.31 Comm | 0.0283 | 0.0283 | 0.0283 | 0.0 | 1.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.04 Other | | 0.1251 | | | 4.53 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1560955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560955 -12.49152 -12.49152 4.8969929 -3.9354322 3.2510918 15.375319 -12.49152 0 1561000 -12.491652 -12.491652 -0.0062698731 0.55272295 -0.24392618 -0.32760639 -12.491652 0 1561100 -12.491657 -12.491657 0.04633983 -0.17315398 -0.038670595 0.35084407 -12.491657 0 1561200 -12.491658 -12.491658 0.17753063 0.24397711 0.28482849 0.0037862773 -12.491658 0 1561300 -12.491659 -12.491659 -0.07872824 -0.28561838 -0.063472448 0.11290611 -12.491659 0 1561400 -12.49166 -12.49166 0.0081086076 0.004984796 0.012371571 0.0069694563 -12.49166 0 1561500 -12.49166 -12.49166 0.0031554339 0.0010027874 0.0046236514 0.0038398629 -12.49166 0 1561600 -12.49166 -12.49166 0.0028090439 0.0009996281 0.0015357656 0.0058917378 -12.49166 0 1561700 -12.49166 -12.49166 -0.00033722632 -0.0012685611 -0.0020300554 0.0022869375 -12.49166 0 1561774 -12.49166 -12.49166 3.6645549e-05 -3.7680008e-05 6.3359699e-05 8.4256954e-05 -12.49166 0 Loop time of 2.08128 on 1 procs for 819 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4915203418 -12.491659855 -12.491659855 Force two-norm initial, final = 0.0540716 4.6065e-07 Force max component initial, final = 0.0503763 2.7605e-07 Final line search alpha, max atom move = 0.5 1.38025e-07 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 94.01 Neigh | 0.0078385 | 0.0078385 | 0.0078385 | 0.0 | 0.38 Comm | 0.030379 | 0.030379 | 0.030379 | 0.0 | 1.46 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.08535 | | | 4.10 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1561774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561774 -12.489129 -12.489129 3.9125185 -2.1320599 2.9287076 10.940908 -12.489129 0 1561800 -12.489194 -12.489194 -0.50813383 -1.1983268 0.88040872 -1.2064834 -12.489194 0 1561900 -12.4892 -12.4892 -0.016075343 -0.018186945 -0.012666203 -0.017372882 -12.4892 0 1562000 -12.4892 -12.4892 -0.0015838708 -0.0013978394 -0.0012586569 -0.002095116 -12.4892 0 1562100 -12.4892 -12.4892 5.6439079e-05 0.00013611644 8.0160797e-06 2.5184718e-05 -12.4892 0 1562129 -12.4892 -12.4892 -1.231974e-07 2.2032976e-08 -1.276375e-07 -2.6398767e-07 -12.4892 0 Loop time of 0.762539 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4891293331 -12.4892002753 -12.4892002753 Force two-norm initial, final = 0.0384626 1.45322e-07 Force max component initial, final = 0.0358535 2.93183e-08 Final line search alpha, max atom move = 0.5 1.46591e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71797 | 0.71797 | 0.71797 | 0.0 | 94.16 Neigh | 0.0056963 | 0.0056963 | 0.0056963 | 0.0 | 0.75 Comm | 0.0092769 | 0.0092769 | 0.0092769 | 0.0 | 1.22 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.05 Other | | 0.02914 | | | 3.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562129 -12.487797 -12.487797 2.4793 -0.64863719 1.998571 6.0879664 -12.487797 0 1562200 -12.487819 -12.487819 -0.048936571 -0.00019066654 -0.090927949 -0.055691098 -12.487819 0 1562300 -12.487819 -12.487819 -0.042466864 -0.066701849 -0.035981434 -0.024717309 -12.487819 0 1562400 -12.487819 -12.487819 -0.031770773 -0.061327076 -0.011474858 -0.022510384 -12.487819 0 1562500 -12.487819 -12.487819 0.0035806907 -0.00017541379 0.0028329317 0.0080845542 -12.487819 0 1562600 -12.487819 -12.487819 0.0014443983 -0.0035782967 0.00039737059 0.0075141211 -12.487819 0 1562700 -12.487819 -12.487819 0.0022944449 0.0028179661 0.0022201514 0.0018452173 -12.487819 0 1562770 -12.487819 -12.487819 0.00101441 0.00081400643 0.0010258584 0.0012033653 -12.487819 0 Loop time of 1.48168 on 1 procs for 641 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 = -12.487797061 -12.4878191231 -12.4878191231 Force two-norm initial, final = 0.0214856 5.85178e-06 Force max component initial, final = 0.0199532 3.94402e-06 Final line search alpha, max atom move = 1 3.94402e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 95.05 Neigh | 0.0031469 | 0.0031469 | 0.0031469 | 0.0 | 0.21 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 1.10 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.04 Other | | 0.05317 | | | 3.59 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1562770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562770 -12.487556 -12.487556 0.34549724 0.11136468 0.019388904 0.90573813 -12.487556 0 1562800 -12.487556 -12.487556 -0.00031706426 -0.0082222714 -0.0002976632 0.0075687418 -12.487556 0 1562900 -12.487556 -12.487556 0.0026828452 0.0021172275 0.002063224 0.0038680841 -12.487556 0 1563000 -12.487556 -12.487556 2.6078621e-05 0.00012332014 0.00027368356 -0.00031876784 -12.487556 0 1563100 -12.487556 -12.487556 -3.5808778e-06 1.1875539e-06 -5.3022758e-06 -6.6279115e-06 -12.487556 0 1563139 -12.487556 -12.487556 5.343915e-08 2.6414274e-07 -8.3877553e-08 -1.9947737e-08 -12.487556 0 Loop time of 0.885655 on 1 procs for 369 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4875557615 -12.4875562305 -12.4875562305 Force two-norm initial, final = 0.00304522 1.42434e-09 Force max component initial, final = 0.0029688 8.65806e-10 Final line search alpha, max atom move = 0.5 4.32903e-10 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83249 | 0.83249 | 0.83249 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092118 | 0.0092118 | 0.0092118 | 0.0 | 1.04 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.04 Other | | 0.04332 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1563139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563139 -12.488421 -12.488421 -1.4224424 0.81562437 -1.0122172 -4.0707345 -12.488421 0 1563200 -12.488431 -12.488431 0.1704929 0.074522136 0.26062137 0.17633518 -12.488431 0 1563300 -12.488432 -12.488432 0.0031343295 -0.02383069 0.0059166967 0.027316982 -12.488432 0 1563400 -12.488432 -12.488432 -0.0036386045 -0.0017761124 -0.0056024541 -0.0035372469 -12.488432 0 1563500 -12.488432 -12.488432 0.00021547864 -0.0037646135 0.005349975 -0.00093892558 -12.488432 0 1563572 -12.488432 -12.488432 -0.0013542608 -0.0011729473 -0.0015854149 -0.0013044202 -12.488432 0 Loop time of 1.13584 on 1 procs for 433 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 = -12.4884211801 -12.488431562 -12.488431562 Force two-norm initial, final = 0.0142673 8.01286e-06 Force max component initial, final = 0.0133431 5.19644e-06 Final line search alpha, max atom move = 1 5.19644e-06 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 94.85 Neigh | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.15 Comm | 0.01048 | 0.01048 | 0.01048 | 0.0 | 0.92 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.04 Other | | 0.04575 | | | 4.03 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1563572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563572 -12.490345 -12.490345 -3.430678 1.2703659 -2.6807775 -8.8816224 -12.490345 0 1563600 -12.490391 -12.490391 -0.85296866 -0.1078196 -1.2221179 -1.2289685 -12.490391 0 1563700 -12.490395 -12.490395 -0.25533587 -0.40722431 -0.14928016 -0.20950315 -12.490395 0 1563800 -12.490395 -12.490395 -0.0232426 0.011780831 -0.10748099 0.025972354 -12.490395 0 1563900 -12.490395 -12.490395 0.0103674 -0.019573671 0.031306731 0.019369142 -12.490395 0 1564000 -12.490395 -12.490395 -0.0085552433 0.020197032 -0.029990768 -0.015871994 -12.490395 0 1564100 -12.490395 -12.490395 7.8469695e-05 0.00099926782 0.0012627395 -0.0020265982 -12.490395 0 1564175 -12.490395 -12.490395 -0.00063801649 -0.00035561182 -0.00075849694 -0.00079994069 -12.490395 0 Loop time of 1.23943 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4903450092 -12.4903953278 -12.4903953278 Force two-norm initial, final = 0.031259 3.90344e-06 Force max component initial, final = 0.0291107 2.62191e-06 Final line search alpha, max atom move = 1 2.62191e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 94.55 Neigh | 0.00367 | 0.00367 | 0.00367 | 0.0 | 0.30 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 1.21 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.04818 | | | 3.89 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1564175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564175 -12.493265 -12.493265 -4.6154075 2.6711112 -3.4587627 -13.058571 -12.493265 0 1564200 -12.493365 -12.493365 -3.7275594 -5.0840111 -3.7852577 -2.3134092 -12.493365 0 1564300 -12.493375 -12.493375 0.12588783 0.30057554 0.28043726 -0.20334932 -12.493375 0 1564400 -12.493375 -12.493375 0.082304114 0.1475237 0.14070161 -0.041312971 -12.493375 0 1564500 -12.493376 -12.493376 0.068101703 0.020376486 0.029815816 0.15411281 -12.493376 0 1564600 -12.493376 -12.493376 0.012781256 0.0097115687 -0.016978181 0.045610379 -12.493376 0 1564700 -12.493376 -12.493376 0.00061100349 7.5867841e-05 0.00032108979 0.0014360528 -12.493376 0 1564706 -12.493376 -12.493376 0.00030208978 0.00040672784 0.00097759968 -0.00047805819 -12.493376 0 Loop time of 1.1707 on 1 procs for 531 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 = -12.4932649644 -12.4933759691 -12.4933759691 Force two-norm initial, final = 0.0459687 5.10214e-06 Force max component initial, final = 0.0427957 3.20331e-06 Final line search alpha, max atom move = 1 3.20331e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 93.76 Neigh | 0.005703 | 0.005703 | 0.005703 | 0.0 | 0.49 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 1.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.05251 | | | 4.49 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1564706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564706 -12.497139 -12.497139 -4.5986306 5.1562949 -3.3668385 -15.585348 -12.497139 0 1564800 -12.497307 -12.497307 0.81771761 0.59369561 0.95130281 0.9081544 -12.497307 0 1564900 -12.49731 -12.49731 0.19593305 0.21704276 0.088919803 0.2818366 -12.49731 0 1565000 -12.49731 -12.49731 0.069102655 -0.0043067606 0.075161082 0.13645364 -12.49731 0 1565100 -12.49731 -12.49731 0.034320206 0.081023237 0.04555407 -0.023616689 -12.49731 0 1565200 -12.49731 -12.49731 -0.032490448 -0.038207782 -0.046380517 -0.012883046 -12.49731 0 1565300 -12.49731 -12.49731 0.010700292 0.011021345 0.012828567 0.0082509643 -12.49731 0 1565400 -12.49731 -12.49731 -0.0034203457 -0.0034870987 -0.002442054 -0.0043318845 -12.49731 0 1565500 -12.49731 -12.49731 6.8698983e-05 -0.00023305762 0.00048386526 -4.47107e-05 -12.49731 0 1565527 -12.49731 -12.49731 0.0001143879 -0.00017796646 0.00033759009 0.00018354005 -12.49731 0 Loop time of 1.78962 on 1 procs for 821 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 = -12.4971387657 -12.4973101476 -12.4973101476 Force two-norm initial, final = 0.0559922 1.80139e-06 Force max component initial, final = 0.0510675 1.10599e-06 Final line search alpha, max atom move = 1 1.10599e-06 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 94.79 Neigh | 0.0056152 | 0.0056152 | 0.0056152 | 0.0 | 0.31 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 1.18 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.05 Other | | 0.06554 | | | 3.66 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1565527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565527 -12.501731 -12.501731 -6.9133604 4.5168394 -5.831931 -19.42499 -12.501731 0 1565600 -12.501982 -12.501982 -0.23134447 -0.48383114 -0.30698213 0.096779865 -12.501982 0 1565700 -12.501987 -12.501987 0.093022571 0.15879148 -0.025084876 0.14536111 -12.501987 0 1565800 -12.501987 -12.501987 -0.0048287614 -0.0051228501 -0.0079446156 -0.0014188184 -12.501987 0 1565900 -12.501987 -12.501987 0.00018493768 1.5311318e-06 -7.2186213e-06 0.00056050052 -12.501987 0 1565977 -12.501987 -12.501987 5.1652087e-05 7.1379655e-05 4.914917e-05 3.4427435e-05 -12.501987 0 Loop time of 1.03432 on 1 procs for 450 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 = -12.5017306301 -12.5019870033 -12.5019870033 Force two-norm initial, final = 0.0693272 3.19061e-07 Force max component initial, final = 0.0636371 2.33758e-07 Final line search alpha, max atom move = 1 2.33758e-07 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95616 | 0.95616 | 0.95616 | 0.0 | 92.44 Neigh | 0.0083678 | 0.0083678 | 0.0083678 | 0.0 | 0.81 Comm | 0.011558 | 0.011558 | 0.011558 | 0.0 | 1.12 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.05766 | | | 5.57 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565977 -12.506744 -12.506744 -8.0047308 4.3524816 -6.874498 -21.492176 -12.506744 0 1566000 -12.507017 -12.507017 0.32033026 0.22207734 0.55989657 0.17901687 -12.507017 0 1566100 -12.507043 -12.507043 -0.38155651 0.40525063 -0.64124002 -0.90868014 -12.507043 0 1566200 -12.507048 -12.507048 -0.039633752 0.1210442 -0.40816993 0.16822448 -12.507048 0 1566300 -12.507049 -12.507049 0.15663367 0.022310246 0.26899414 0.17859663 -12.507049 0 1566400 -12.507049 -12.507049 0.015767634 0.021959087 0.021620598 0.0037232172 -12.507049 0 1566500 -12.507049 -12.507049 0.0058161487 0.011141129 0.0020980497 0.0042092679 -12.507049 0 1566600 -12.507049 -12.507049 0.0015595986 0.0028919601 0.0011023553 0.00068448051 -12.507049 0 1566688 -12.507049 -12.507049 -2.0393754e-07 1.6117931e-05 -1.0831159e-05 -5.8985845e-06 -12.507049 0 Loop time of 1.57003 on 1 procs for 711 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5067440971 -12.5070494632 -12.5070494632 Force two-norm initial, final = 0.0765854 1.17492e-07 Force max component initial, final = 0.070391 5.27673e-08 Final line search alpha, max atom move = 0.5 2.63836e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 92.56 Neigh | 0.028851 | 0.028851 | 0.028851 | 0.0 | 1.84 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 1.17 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.05 Other | | 0.06884 | | | 4.38 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 37 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 : 1566688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566688 -12.511518 -12.511518 -7.4904364 6.225969 -8.5834365 -20.113842 -12.511518 0 1566700 -12.511724 -12.511724 -9.8578746 -14.416808 -14.808489 -0.34832648 -12.511724 0 1566800 -12.511789 -12.511789 -0.11292683 -0.077216262 -0.14238987 -0.11917436 -12.511789 0 1566900 -12.511789 -12.511789 -0.016832528 -0.014238853 -0.023459786 -0.012798945 -12.511789 0 1567000 -12.511789 -12.511789 -0.009883687 0.016652166 0.038771989 -0.085075216 -12.511789 0 1567100 -12.511789 -12.511789 0.0056717818 0.0037677273 0.0043044291 0.0089431892 -12.511789 0 1567200 -12.511789 -12.511789 0.00086572898 0.00053572251 0.00062807312 0.0014333913 -12.511789 0 1567300 -12.511789 -12.511789 0.00086253384 0.00048270007 0.00059104228 0.0015138592 -12.511789 0 1567318 -12.511789 -12.511789 -0.00072893746 -0.0010014184 -0.0011901115 4.7175812e-06 -12.511789 0 Loop time of 1.44313 on 1 procs for 630 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 = -12.5115177932 -12.5117891626 -12.5117891626 Force two-norm initial, final = 0.0756333 5.18867e-06 Force max component initial, final = 0.0658574 3.89621e-06 Final line search alpha, max atom move = 1 3.89621e-06 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 94.52 Neigh | 0.0083668 | 0.0083668 | 0.0083668 | 0.0 | 0.58 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 1.13 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.05354 | | | 3.71 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1567318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567318 -12.515136 -12.515136 -5.336644 6.5315459 -8.2165697 -14.324908 -12.515136 0 1567400 -12.515282 -12.515282 -0.0014757637 0.029999629 0.013215143 -0.047642063 -12.515282 0 1567500 -12.515282 -12.515282 -0.041856132 -0.14048449 -0.027004612 0.041920702 -12.515282 0 1567600 -12.515282 -12.515282 0.063318145 0.03999362 0.076456998 0.073503818 -12.515282 0 1567700 -12.515282 -12.515282 0.0076515374 -0.011382899 0.01345743 0.02088008 -12.515282 0 1567800 -12.515282 -12.515282 -0.002181465 -0.0027005239 -0.0065229861 0.002679115 -12.515282 0 1567900 -12.515282 -12.515282 -0.001521505 -0.0018189052 -0.0014308462 -0.0013147634 -12.515282 0 1568000 -12.515282 -12.515282 -0.00067804967 -5.8286677e-05 -0.00061765038 -0.0013582119 -12.515282 0 1568100 -12.515282 -12.515282 0.00014373732 1.4606636e-05 0.0001050941 0.00031151121 -12.515282 0 1568200 -12.515282 -12.515282 -2.8919211e-05 -3.230748e-05 -5.5863471e-05 1.413318e-06 -12.515282 0 1568300 -12.515282 -12.515282 -2.0397039e-06 1.1080075e-06 -1.6585992e-06 -5.5685201e-06 -12.515282 0 1568363 -12.515282 -12.515282 1.4726964e-07 1.5226654e-06 2.2831099e-06 -3.3639664e-06 -12.515282 0 Loop time of 2.21252 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5151364405 -12.5152822122 -12.5152822122 Force two-norm initial, final = 0.0589689 1.4261e-08 Force max component initial, final = 0.0468906 1.1012e-08 Final line search alpha, max atom move = 1 1.1012e-08 Iterations, force evaluations = 1045 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 94.51 Neigh | 0.0082145 | 0.0082145 | 0.0082145 | 0.0 | 0.37 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 1.19 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.05 Other | | 0.08547 | | | 3.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1568363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568363 -12.516325 -12.516325 -1.4841446 8.1605926 -8.0247932 -4.5882331 -12.516325 0 1568400 -12.516345 -12.516345 -0.01263383 0.018433611 -0.091574365 0.035239263 -12.516345 0 1568500 -12.516345 -12.516345 -0.017504388 0.0031603301 -0.089190828 0.033517335 -12.516345 0 1568600 -12.516345 -12.516345 -0.0032083407 -3.1938658e-05 -0.0014564745 -0.0081366088 -12.516345 0 1568700 -12.516345 -12.516345 0.0010232012 0.0029789432 0.0016290804 -0.00153842 -12.516345 0 1568715 -12.516345 -12.516345 -9.4447301e-05 -0.00097244657 0.00070872766 -1.9622997e-05 -12.516345 0 Loop time of 0.832799 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 = -12.5163253221 -12.5163451535 -12.5163451535 Force two-norm initial, final = 0.0404819 4.64964e-06 Force max component initial, final = 0.0267076 3.18173e-06 Final line search alpha, max atom move = 1 3.18173e-06 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78639 | 0.78639 | 0.78639 | 0.0 | 94.43 Neigh | 0.0034847 | 0.0034847 | 0.0034847 | 0.0 | 0.42 Comm | 0.0097334 | 0.0097334 | 0.0097334 | 0.0 | 1.17 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.03269 | | | 3.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568715 -12.514055 -12.514055 4.1995091 8.6378963 -6.2147107 10.175342 -12.514055 0 1568800 -12.514118 -12.514118 -0.24092263 -0.48784036 -0.4834893 0.24856179 -12.514118 0 1568900 -12.514119 -12.514119 -0.045771298 -0.071808747 -0.001497266 -0.064007883 -12.514119 0 1569000 -12.514119 -12.514119 -0.047048128 -0.038828852 -0.08505188 -0.017263654 -12.514119 0 1569100 -12.514119 -12.514119 -0.00066150783 -0.007879031 -0.0064396173 0.012334125 -12.514119 0 1569200 -12.514119 -12.514119 -0.00012037667 0.001187674 -0.0024566593 0.00090785533 -12.514119 0 1569300 -12.514119 -12.514119 -0.00012485812 -0.00021216028 -0.00026657454 0.00010416047 -12.514119 0 1569400 -12.514119 -12.514119 -7.3236515e-07 -6.1019564e-07 -7.6901147e-07 -8.1788834e-07 -12.514119 0 1569433 -12.514119 -12.514119 7.0647387e-11 1.4733292e-08 1.0081894e-08 -2.4603244e-08 -12.514119 0 Loop time of 1.54199 on 1 procs for 718 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5140548361 -12.5141192 -12.5141192 Force two-norm initial, final = 0.0486345 7.31164e-10 Force max component initial, final = 0.0332998 1.53113e-10 Final line search alpha, max atom move = 0.5 7.65567e-11 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 94.51 Neigh | 0.0024745 | 0.0024745 | 0.0024745 | 0.0 | 0.16 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 1.16 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.0634 | | | 4.11 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569433 -12.508161 -12.508161 9.0154499 7.6556637 -5.4639848 24.854671 -12.508161 0 1569500 -12.50854 -12.50854 0.60275144 0.28236095 0.48084443 1.0450489 -12.50854 0 1569600 -12.508548 -12.508548 -0.24678303 0.12259866 -1.3380596 0.47511185 -12.508548 0 1569700 -12.508548 -12.508548 -0.0028721705 0.063392059 0.010563468 -0.082572039 -12.508548 0 1569800 -12.508548 -12.508548 -0.0071953008 -0.007218655 -0.0066283982 -0.0077388493 -12.508548 0 1569900 -12.508548 -12.508548 0.0018610549 0.0018141423 0.0046727826 -0.00090376011 -12.508548 0 1570000 -12.508548 -12.508548 0.00051311734 -0.00075287502 0.0014614067 0.00083082032 -12.508548 0 1570100 -12.508548 -12.508548 9.626421e-05 0.00011027889 -5.3171022e-05 0.00023168477 -12.508548 0 1570155 -12.508548 -12.508548 3.8016741e-08 -1.0100461e-07 1.2270148e-06 -1.0119599e-06 -12.508548 0 Loop time of 2.43021 on 1 procs for 722 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5081610441 -12.508548423 -12.508548423 Force two-norm initial, final = 0.0886737 2.26755e-08 Force max component initial, final = 0.0813502 4.24441e-09 Final line search alpha, max atom move = 0.5 2.12221e-09 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2966 | 2.2966 | 2.2966 | 0.0 | 94.50 Neigh | 0.011863 | 0.011863 | 0.011863 | 0.0 | 0.49 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.03 Other | | 0.1026 | | | 4.22 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1570155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570155 -12.499665 -12.499665 12.84416 5.1482609 -3.9167424 37.300961 -12.499665 0 1570200 -12.500424 -12.500424 -1.1621723 -1.4489521 -0.37796831 -1.6595966 -12.500424 0 1570300 -12.500481 -12.500481 0.20962449 0.16271275 0.064918008 0.4012427 -12.500481 0 1570400 -12.500481 -12.500481 0.15250448 0.24571125 0.2144626 -0.0026604103 -12.500481 0 1570500 -12.500482 -12.500482 0.020869195 -0.044942436 -0.049657466 0.15720749 -12.500482 0 1570600 -12.500482 -12.500482 0.0039904483 -0.0083609723 0.00082175689 0.01951056 -12.500482 0 1570700 -12.500482 -12.500482 7.1686823e-05 0.00013116808 2.7214026e-05 5.6678367e-05 -12.500482 0 1570800 -12.500482 -12.500482 4.36069e-05 1.6681393e-05 8.5734405e-05 2.8404901e-05 -12.500482 0 1570876 -12.500482 -12.500482 -6.1748424e-09 -2.3608307e-07 9.6924035e-08 1.2063451e-07 -12.500482 0 Loop time of 2.4564 on 1 procs for 721 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4996645042 -12.5004823899 -12.5004823899 Force two-norm initial, final = 0.126681 3.03536e-09 Force max component initial, final = 0.122125 7.73304e-10 Final line search alpha, max atom move = 0.5 3.86652e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.325 | 2.325 | 2.325 | 0.0 | 94.65 Neigh | 0.012706 | 0.012706 | 0.012706 | 0.0 | 0.52 Comm | 0.037918 | 0.037918 | 0.037918 | 0.0 | 1.54 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.03 Other | | 0.07989 | | | 3.25 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1570876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570876 -12.489854 -12.489854 15.939731 3.1706541 -2.2251772 46.873715 -12.489854 0 1570900 -12.490935 -12.490935 -3.1517664 7.017679 -9.5912459 -6.8817322 -12.490935 0 1571000 -12.491044 -12.491044 1.1842322 0.83337226 3.7684635 -1.0491393 -12.491044 0 1571100 -12.491051 -12.491051 -0.034742437 -0.049398907 -0.039302765 -0.015525641 -12.491051 0 1571200 -12.491051 -12.491051 -0.0029880249 -0.0015787168 -0.0014525595 -0.0059327984 -12.491051 0 1571300 -12.491051 -12.491051 0.00098784421 -0.00097862954 0.0027037851 0.0012383771 -12.491051 0 1571400 -12.491051 -12.491051 -0.00056758774 -0.0011495761 -0.00083102674 0.00027783959 -12.491051 0 1571500 -12.491051 -12.491051 -0.0010713653 -0.0018349448 -0.00028470907 -0.0010944421 -12.491051 0 1571535 -12.491051 -12.491051 0.00011559861 0.00011699533 0.00075481972 -0.00052501921 -12.491051 0 Loop time of 2.27179 on 1 procs for 659 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 = -12.4898541243 -12.4910512121 -12.4910512121 Force two-norm initial, final = 0.157314 3.15431e-06 Force max component initial, final = 0.153529 2.47359e-06 Final line search alpha, max atom move = 1 2.47359e-06 Iterations, force evaluations = 659 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1764 | 2.1764 | 2.1764 | 0.0 | 95.80 Neigh | 0.01422 | 0.01422 | 0.01422 | 0.0 | 0.63 Comm | 0.031859 | 0.031859 | 0.031859 | 0.0 | 1.40 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.03 Other | | 0.04854 | | | 2.14 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1571535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571535 -12.480001 -12.480001 17.448387 2.1921144 -0.39538845 50.548434 -12.480001 0 1571600 -12.481315 -12.481315 -0.53559499 -0.26469571 -0.56793673 -0.77415255 -12.481315 0 1571700 -12.481345 -12.481345 -0.27001324 -0.63879883 0.26022043 -0.4314613 -12.481345 0 1571800 -12.481346 -12.481346 -0.0069292703 -0.0011259606 -0.0096520391 -0.010009811 -12.481346 0 1571900 -12.481346 -12.481346 -0.004618834 0.011828275 -0.023593675 -0.0020911016 -12.481346 0 1572000 -12.481346 -12.481346 0.00029943154 0.00039060505 0.00073742529 -0.00022973572 -12.481346 0 1572100 -12.481346 -12.481346 5.8156914e-06 2.5213434e-05 1.6619129e-05 -2.438549e-05 -12.481346 0 1572200 -12.481346 -12.481346 -1.6109291e-06 3.0762463e-06 -4.3799401e-06 -3.5290935e-06 -12.481346 0 1572241 -12.481346 -12.481346 1.9950809e-10 -6.9562834e-10 5.7775562e-09 -4.4834036e-09 -12.481346 0 Loop time of 2.79348 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 = linesearch alpha is zero Energy initial, next-to-last, final = -12.480000624 -12.4813461889 -12.4813461889 Force two-norm initial, final = 0.169226 3.04615e-09 Force max component initial, final = 0.165651 7.34635e-10 Final line search alpha, max atom move = 0.5 3.67318e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6543 | 2.6543 | 2.6543 | 0.0 | 95.02 Neigh | 0.027375 | 0.027375 | 0.027375 | 0.0 | 0.98 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 0.65 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.03 Other | | 0.09285 | | | 3.32 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1572241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572241 -12.47083 -12.47083 16.506997 0.20038106 -0.28216419 49.602775 -12.47083 0 1572300 -12.472054 -12.472054 -1.0483642 -2.6804676 -0.025917162 -0.43870795 -12.472054 0 1572400 -12.472098 -12.472098 0.26719011 0.29772828 0.21524657 0.28859549 -12.472098 0 1572500 -12.472098 -12.472098 -0.072664627 -0.080420193 -0.067685335 -0.069888354 -12.472098 0 1572600 -12.472099 -12.472099 -0.0089041424 0.0071911657 0.0061872569 -0.04009085 -12.472099 0 1572700 -12.472099 -12.472099 -0.0054770072 -0.0084524286 -0.0067332895 -0.0012453034 -12.472099 0 1572800 -12.472099 -12.472099 0.0099490011 0.0049703397 0.016496576 0.0083800877 -12.472099 0 1572900 -12.472099 -12.472099 -1.4299031e-05 7.3443376e-06 2.9112845e-05 -7.9354275e-05 -12.472099 0 1572947 -12.472099 -12.472099 -2.5046317e-08 1.1910655e-06 -8.2694573e-07 -4.3925867e-07 -12.472099 0 Loop time of 2.45042 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4708296314 -12.4720988516 -12.4720988516 Force two-norm initial, final = 0.165897 8.17744e-08 Force max component initial, final = 0.16265 2.24982e-08 Final line search alpha, max atom move = 0.5 1.12491e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3258 | 2.3258 | 2.3258 | 0.0 | 94.91 Neigh | 0.036946 | 0.036946 | 0.036946 | 0.0 | 1.51 Comm | 0.029965 | 0.029965 | 0.029965 | 0.0 | 1.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.03 Other | | 0.0569 | | | 2.32 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1572947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572947 -12.462672 -12.462672 15.752283 -0.40910525 0.55169209 47.114262 -12.462672 0 1573000 -12.46375 -12.46375 -0.43668921 -0.27621292 -0.32080535 -0.71304934 -12.46375 0 1573100 -12.463786 -12.463786 -0.0093229312 -0.022256499 -0.027753337 0.022041043 -12.463786 0 1573200 -12.463787 -12.463787 -0.0020468866 -0.0085963693 -0.004303083 0.0067587924 -12.463787 0 1573300 -12.463787 -12.463787 -2.252872e-05 -0.00033665148 9.7532792e-05 0.00017153253 -12.463787 0 1573400 -12.463787 -12.463787 3.905624e-05 3.5846079e-05 3.9638036e-05 4.1684603e-05 -12.463787 0 1573446 -12.463787 -12.463787 -8.3683118e-05 -5.2573396e-05 -0.00011857112 -7.9904839e-05 -12.463787 0 Loop time of 1.63267 on 1 procs for 499 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 = -12.4626715743 -12.4637865696 -12.4637865696 Force two-norm initial, final = 0.157495 5.06666e-07 Force max component initial, final = 0.15458 3.89226e-07 Final line search alpha, max atom move = 1 3.89226e-07 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.504 | 1.504 | 1.504 | 0.0 | 92.12 Neigh | 0.015248 | 0.015248 | 0.015248 | 0.0 | 0.93 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 0.85 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.03 Other | | 0.09884 | | | 6.05 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1573446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573446 -12.45563 -12.45563 13.248361 -1.69458 0.26488729 41.174776 -12.45563 0 1573500 -12.456463 -12.456463 0.19364309 -0.035428541 0.10150588 0.51485193 -12.456463 0 1573600 -12.456499 -12.456499 -0.097406076 -1.3770915 1.3274881 -0.24261485 -12.456499 0 1573700 -12.4565 -12.4565 0.0025945741 0.050846422 0.0041553067 -0.047218006 -12.4565 0 1573800 -12.4565 -12.4565 -0.0035318867 -0.0021082882 -0.0042842153 -0.0042031565 -12.4565 0 1573900 -12.4565 -12.4565 0.0070294086 0.0073761321 0.0054786336 0.00823346 -12.4565 0 1574000 -12.4565 -12.4565 -0.00011395263 -0.00057576452 0.00015196403 8.1942603e-05 -12.4565 0 1574100 -12.4565 -12.4565 -8.0932779e-05 0.00026250786 -0.00033689451 -0.00016841169 -12.4565 0 1574152 -12.4565 -12.4565 -7.4890802e-08 -1.0605679e-07 -8.3374893e-07 7.1513331e-07 -12.4565 0 Loop time of 2.84828 on 1 procs for 706 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4556303197 -12.4564998008 -12.4564998008 Force two-norm initial, final = 0.137821 1.04022e-07 Force max component initial, final = 0.13517 2.27524e-08 Final line search alpha, max atom move = 0.5 1.13762e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6065 | 2.6065 | 2.6065 | 0.0 | 91.51 Neigh | 0.026891 | 0.026891 | 0.026891 | 0.0 | 0.94 Comm | 0.049574 | 0.049574 | 0.049574 | 0.0 | 1.74 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.00 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.02 Other | | 0.1645 | | | 5.77 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1574152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574152 -12.449621 -12.449621 10.655153 -2.6242115 -0.067314845 34.656986 -12.449621 0 1574200 -12.450245 -12.450245 0.43034993 -0.66749413 -0.88952706 2.848071 -12.450245 0 1574300 -12.450266 -12.450266 0.043958268 0.04929502 -0.0069744801 0.089554266 -12.450266 0 1574400 -12.450266 -12.450266 -0.079133284 -0.114381 -0.022893859 -0.10012499 -12.450266 0 1574500 -12.450267 -12.450267 -0.018820557 -0.0098972976 -0.024601158 -0.021963214 -12.450267 0 1574600 -12.450267 -12.450267 0.00013318907 0.0058173364 -0.0041387749 -0.0012789943 -12.450267 0 1574700 -12.450267 -12.450267 -0.00027063727 -0.00023122863 -0.00033590561 -0.00024477757 -12.450267 0 1574776 -12.450267 -12.450267 1.6401317e-05 -2.3019217e-05 4.6024021e-05 2.6199146e-05 -12.450267 0 Loop time of 2.39872 on 1 procs for 624 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 = -12.4496214745 -12.4502665411 -12.4502665411 Force two-norm initial, final = 0.116321 3.29664e-07 Force max component initial, final = 0.113832 1.51228e-07 Final line search alpha, max atom move = 1 1.51228e-07 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2605 | 2.2605 | 2.2605 | 0.0 | 94.24 Neigh | 0.032231 | 0.032231 | 0.032231 | 0.0 | 1.34 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.63 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.03 Other | | 0.09022 | | | 3.76 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1574776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574776 -12.444652 -12.444652 8.723253 -2.638278 -0.079864765 28.887902 -12.444652 0 1574800 -12.445047 -12.445047 -0.31661649 1.1808165 -0.12068188 -2.0099841 -12.445047 0 1574900 -12.4451 -12.4451 0.11607017 0.055627188 0.22511365 0.067469678 -12.4451 0 1575000 -12.445101 -12.445101 0.06116671 0.03195493 0.091163326 0.060381874 -12.445101 0 1575100 -12.445101 -12.445101 0.01126749 -0.031939949 0.042511074 0.023231345 -12.445101 0 1575200 -12.445101 -12.445101 0.034546782 0.033899292 0.036627687 0.033113367 -12.445101 0 1575300 -12.445101 -12.445101 0.0045400494 0.0046559209 0.0046513622 0.0043128653 -12.445101 0 1575400 -12.445101 -12.445101 0.00086857409 0.0020023736 -0.00066658769 0.0012699364 -12.445101 0 1575500 -12.445101 -12.445101 -0.00010451713 0.00030118156 -0.00042432211 -0.00019041084 -12.445101 0 1575600 -12.445101 -12.445101 -0.00075274677 -0.0011818848 -0.00098218767 -9.4167806e-05 -12.445101 0 1575700 -12.445101 -12.445101 4.2555114e-05 0.00017961436 -0.00010390569 5.1956665e-05 -12.445101 0 1575800 -12.445101 -12.445101 1.7386241e-05 1.0515949e-06 3.3778643e-05 1.7328485e-05 -12.445101 0 1575843 -12.445101 -12.445101 -1.1749125e-07 -1.4027748e-07 -5.9138608e-08 -1.5305765e-07 -12.445101 0 Loop time of 2.98591 on 1 procs for 1067 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4446523936 -12.4451012113 -12.4451012113 Force two-norm initial, final = 0.0971004 1.00976e-08 Force max component initial, final = 0.0949261 1.85993e-09 Final line search alpha, max atom move = 0.5 9.29964e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7952 | 2.7952 | 2.7952 | 0.0 | 93.61 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 0.92 Comm | 0.040046 | 0.040046 | 0.040046 | 0.0 | 1.34 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.04 Other | | 0.1219 | | | 4.08 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1575843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575843 -12.44064 -12.44064 7.5678073 -1.8574676 0.2808884 24.280001 -12.44064 0 1575900 -12.44094 -12.44094 -0.21417016 -0.058277114 -0.25276353 -0.33146983 -12.44094 0 1576000 -12.44095 -12.44095 0.054201177 0.083597849 0.044219463 0.034786219 -12.44095 0 1576100 -12.44095 -12.44095 0.020407144 0.04380064 0.019289623 -0.0018688313 -12.44095 0 1576200 -12.44095 -12.44095 -0.00033313205 -0.0010854397 0.00015025748 -6.4213932e-05 -12.44095 0 1576300 -12.44095 -12.44095 -0.00012884082 0.004752482 -0.0063645977 0.0012255932 -12.44095 0 1576400 -12.44095 -12.44095 -0.0040936674 -0.0022985998 -0.0053088587 -0.0046735438 -12.44095 0 1576500 -12.44095 -12.44095 -0.00043110862 0.00035517666 0.00085570011 -0.0025042026 -12.44095 0 1576600 -12.44095 -12.44095 -5.3566504e-05 0.00019192935 0.00036232029 -0.00071494915 -12.44095 0 1576694 -12.44095 -12.44095 0.00016286712 0.00036315541 0.0004238058 -0.00029835983 -12.44095 0 Loop time of 2.52803 on 1 procs for 851 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 = -12.4406397287 -12.4409498911 -12.4409498911 Force two-norm initial, final = 0.0814502 2.08355e-06 Force max component initial, final = 0.0798137 1.39355e-06 Final line search alpha, max atom move = 1 1.39355e-06 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3832 | 2.3832 | 2.3832 | 0.0 | 94.27 Neigh | 0.0090618 | 0.0090618 | 0.0090618 | 0.0 | 0.36 Comm | 0.04158 | 0.04158 | 0.04158 | 0.0 | 1.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.03 Other | | 0.09312 | | | 3.68 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1576694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576694 -12.437568 -12.437568 5.7998215 -1.5523685 0.22464276 18.72719 -12.437568 0 1576700 -12.437689 -12.437689 -4.3295794 -5.408367 -5.3118869 -2.2684842 -12.437689 0 1576800 -12.437754 -12.437754 0.2786284 0.16292 0.046556155 0.62640905 -12.437754 0 1576900 -12.437755 -12.437755 0.014344399 -0.042902818 0.0080837739 0.07785224 -12.437755 0 1577000 -12.437755 -12.437755 -0.0017810393 -0.001095937 -0.0010839506 -0.0031632303 -12.437755 0 1577100 -12.437755 -12.437755 0.00032898235 0.00032613394 0.00051315525 0.00014765787 -12.437755 0 1577200 -12.437755 -12.437755 -2.5656934e-05 -5.0942675e-05 -5.6851474e-05 3.0823346e-05 -12.437755 0 1577214 -12.437755 -12.437755 -6.6750217e-06 -1.0117409e-05 -7.0640321e-06 -2.8436237e-06 -12.437755 0 Loop time of 1.11404 on 1 procs for 520 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4375676134 -12.4377547374 -12.4377547374 Force two-norm initial, final = 0.0628573 4.21127e-08 Force max component initial, final = 0.0615803 3.32781e-08 Final line search alpha, max atom move = 1 3.32781e-08 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 94.85 Neigh | 0.0059865 | 0.0059865 | 0.0059865 | 0.0 | 0.54 Comm | 0.012364 | 0.012364 | 0.012364 | 0.0 | 1.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.0384 | | | 3.45 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1577214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577214 -12.435374 -12.435374 4.1200683 -1.1641619 0.15809232 13.366274 -12.435374 0 1577300 -12.43547 -12.43547 -0.060398045 -0.076635218 -0.064333956 -0.040224961 -12.43547 0 1577400 -12.435471 -12.435471 0.043143817 0.01256467 0.072191411 0.04467537 -12.435471 0 1577500 -12.435471 -12.435471 -0.03884632 -0.04085479 -0.025868964 -0.049815207 -12.435471 0 1577600 -12.435471 -12.435471 -0.0049321453 -0.0030699233 -0.0052119974 -0.0065145153 -12.435471 0 1577700 -12.435471 -12.435471 0.014303719 0.034682323 0.00022561395 0.0080032205 -12.435471 0 1577800 -12.435471 -12.435471 -0.0013545515 -0.0013141105 -0.0022450785 -0.00050446561 -12.435471 0 1577900 -12.435471 -12.435471 0.00015994914 -0.00043857633 0.0002036989 0.00071472486 -12.435471 0 1578000 -12.435471 -12.435471 7.771974e-05 5.4687186e-05 0.00014611044 3.2361596e-05 -12.435471 0 1578100 -12.435471 -12.435471 3.1087065e-07 5.7260236e-07 3.368104e-07 2.3199178e-08 -12.435471 0 1578111 -12.435471 -12.435471 -1.0883152e-06 -3.4549361e-06 -1.2097133e-06 1.3997039e-06 -12.435471 0 Loop time of 2.3601 on 1 procs for 897 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 = -12.4353737971 -12.4354705989 -12.4354705989 Force two-norm initial, final = 0.0448812 1.29219e-08 Force max component initial, final = 0.0439633 1.1366e-08 Final line search alpha, max atom move = 1 1.1366e-08 Iterations, force evaluations = 897 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2051 | 2.2051 | 2.2051 | 0.0 | 93.43 Neigh | 0.0046513 | 0.0046513 | 0.0046513 | 0.0 | 0.20 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.04 Other | | 0.1282 | | | 5.43 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1578111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578111 -12.434025 -12.434025 2.5202032 -0.72802138 0.088347235 8.2002837 -12.434025 0 1578200 -12.434062 -12.434062 -0.038957675 -0.065830326 -0.048244413 -0.0027982854 -12.434062 0 1578300 -12.434062 -12.434062 0.0024482803 -0.0028798958 0.00058346472 0.009641272 -12.434062 0 1578400 -12.434062 -12.434062 0.0040643191 0.0062224145 0.0044119474 0.0015585954 -12.434062 0 1578500 -12.434062 -12.434062 -2.1407906e-05 4.4248157e-05 1.2528848e-05 -0.00012100072 -12.434062 0 1578600 -12.434062 -12.434062 2.4315325e-06 2.2417163e-06 2.1761987e-06 2.8766826e-06 -12.434062 0 1578700 -12.434062 -12.434062 -1.786477e-09 4.2201277e-09 -4.9206382e-08 3.9626823e-08 -12.434062 0 1578715 -12.434062 -12.434062 -4.8194458e-10 2.7495048e-09 -7.7954652e-09 3.6001267e-09 -12.434062 0 Loop time of 1.56335 on 1 procs for 604 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 = -12.4340247466 -12.4340617897 -12.4340617897 Force two-norm initial, final = 0.0275396 5.7405e-11 Force max component initial, final = 0.0269767 2.56477e-11 Final line search alpha, max atom move = 1 2.56477e-11 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 94.99 Neigh | 0.0031607 | 0.0031607 | 0.0031607 | 0.0 | 0.20 Comm | 0.013992 | 0.013992 | 0.013992 | 0.0 | 0.89 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.06043 | | | 3.87 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1578715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578715 -12.433499 -12.433499 0.98610156 -0.27230391 0.018001393 3.2126072 -12.433499 0 1578800 -12.433505 -12.433505 -0.050603141 -0.19580867 -0.013818175 0.057817424 -12.433505 0 1578900 -12.433505 -12.433505 -0.029189682 -0.0059393276 -0.055551937 -0.026077783 -12.433505 0 1579000 -12.433505 -12.433505 -0.0057364931 -0.011751479 0.00027810248 -0.0057361025 -12.433505 0 1579100 -12.433505 -12.433505 -1.3531499e-05 0.0091549152 -0.0057300195 -0.0034654902 -12.433505 0 1579200 -12.433505 -12.433505 -0.00099796631 -0.0016896244 -0.00027428397 -0.0010299905 -12.433505 0 1579300 -12.433505 -12.433505 -0.001356158 -0.0019502025 -0.00077177904 -0.0013464925 -12.433505 0 1579381 -12.433505 -12.433505 4.4145511e-05 -0.00033026231 0.00025894942 0.00020374943 -12.433505 0 Loop time of 1.36243 on 1 procs for 666 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 = -12.4334992429 -12.4335050298 -12.4335050298 Force two-norm initial, final = 0.0107855 1.61842e-06 Force max component initial, final = 0.0105698 1.08665e-06 Final line search alpha, max atom move = 1 1.08665e-06 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 94.35 Neigh | 0.014217 | 0.014217 | 0.014217 | 0.0 | 1.04 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 1.09 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.04 Other | | 0.04722 | | | 3.47 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: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 1579381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579381 -12.433789 -12.433789 -0.49796464 0.18008429 -0.05110663 -1.6228716 -12.433789 0 1579400 -12.433791 -12.433791 -0.081695593 -0.049698539 -0.097099705 -0.098288534 -12.433791 0 1579500 -12.433791 -12.433791 -0.00026631907 -0.0010578183 0.0006095023 -0.00035064117 -12.433791 0 1579600 -12.433791 -12.433791 0.00077679599 0.00099439111 0.00056828369 0.00076771319 -12.433791 0 1579660 -12.433791 -12.433791 -0.00016741796 -0.00022874379 -9.2358065e-05 -0.00018115204 -12.433791 0 Loop time of 0.920548 on 1 procs for 279 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 = -12.4337892633 -12.4337907644 -12.4337907644 Force two-norm initial, final = 0.00546408 1.01117e-06 Force max component initial, final = 0.00533968 7.52608e-07 Final line search alpha, max atom move = 1 7.52608e-07 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86945 | 0.86945 | 0.86945 | 0.0 | 94.45 Neigh | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 2.45 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.03 Other | | 0.02749 | | | 2.99 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: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1579660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579660 -12.4349 -12.4349 -1.9480881 0.61034026 -0.11882917 -6.3357755 -12.4349 0 1579700 -12.434923 -12.434923 -0.0053274417 -0.0203266 0.0041418893 0.00020238545 -12.434923 0 1579800 -12.434924 -12.434924 0.0087609897 0.019506959 0.03017929 -0.02340328 -12.434924 0 1579900 -12.434924 -12.434924 0.015079434 0.017989754 0.0062325473 0.021016002 -12.434924 0 1580000 -12.434924 -12.434924 -0.0011344117 -0.0071283664 -0.002891099 0.0066162303 -12.434924 0 1580096 -12.434924 -12.434924 -6.6302343e-05 -0.00017748957 -0.00034894696 0.00032752949 -12.434924 0 Loop time of 0.901434 on 1 procs for 436 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 = -12.4349002502 -12.4349235867 -12.4349235867 Force two-norm initial, final = 0.021295 1.93686e-06 Force max component initial, final = 0.0208459 1.148e-06 Final line search alpha, max atom move = 1 1.148e-06 Iterations, force evaluations = 436 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85557 | 0.85557 | 0.85557 | 0.0 | 94.91 Neigh | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.19 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 1.12 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.04 Other | | 0.03355 | | | 3.72 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1580096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580096 -12.436851 -12.436851 -3.3783257 0.99938974 -0.1832938 -10.951073 -12.436851 0 1580100 -12.436884 -12.436884 -0.76462567 1.7542582 8.552886 -12.601021 -12.436884 0 1580200 -12.436922 -12.436922 -0.0030164064 -0.098016644 0.23479619 -0.14582877 -12.436922 0 1580300 -12.436922 -12.436922 0.0039662536 0.014223185 -0.0020903326 -0.00023409121 -12.436922 0 1580400 -12.436922 -12.436922 -0.00018230622 -0.0024059827 0.00082656373 0.0010325003 -12.436922 0 1580500 -12.436922 -12.436922 -0.00019161214 0.0013493027 -0.0014056293 -0.0005185098 -12.436922 0 1580600 -12.436922 -12.436922 0.00015112176 -0.00087641584 0.00070533713 0.00062444399 -12.436922 0 1580700 -12.436922 -12.436922 -0.00029445222 -0.00048767807 3.4866328e-05 -0.00043054493 -12.436922 0 1580800 -12.436922 -12.436922 1.3339074e-05 -0.00025890315 0.0002183835 8.0536878e-05 -12.436922 0 1580815 -12.436922 -12.436922 -0.00015789376 -0.00038194739 -0.00038840377 0.00029666989 -12.436922 0 Loop time of 2.54383 on 1 procs for 719 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 = -12.436850906 -12.4369220148 -12.4369220148 Force two-norm initial, final = 0.0367889 2.04334e-06 Force max component initial, final = 0.0360277 1.27761e-06 Final line search alpha, max atom move = 1 1.27761e-06 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4102 | 2.4102 | 2.4102 | 0.0 | 94.75 Neigh | 0.0056152 | 0.0056152 | 0.0056152 | 0.0 | 0.22 Comm | 0.029155 | 0.029155 | 0.029155 | 0.0 | 1.15 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.03 Other | | 0.09795 | | | 3.85 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1580815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580815 -12.439672 -12.439672 -4.8014193 1.3275114 -0.24233988 -15.489429 -12.439672 0 1580900 -12.439815 -12.439815 0.09903882 0.26302162 -0.0022449132 0.036339752 -12.439815 0 1581000 -12.439817 -12.439817 0.05548457 0.13251125 0.1319642 -0.098021732 -12.439817 0 1581100 -12.439817 -12.439817 0.076828344 0.025724246 0.2587071 -0.053946317 -12.439817 0 1581200 -12.439817 -12.439817 -0.028964095 -0.033965563 -0.02870441 -0.024222312 -12.439817 0 1581300 -12.439817 -12.439817 -0.0041421654 -0.0066861799 -0.0095941806 0.0038538643 -12.439817 0 1581400 -12.439817 -12.439817 -0.018730789 -0.01823571 -0.011405861 -0.026550796 -12.439817 0 1581500 -12.439817 -12.439817 -0.0024413055 -0.0029570829 -0.0027792216 -0.001587612 -12.439817 0 1581600 -12.439817 -12.439817 0.00020603865 9.2289836e-05 0.00021472898 0.00031109713 -12.439817 0 1581700 -12.439817 -12.439817 7.401866e-07 -3.055258e-06 -1.1018334e-07 5.3860011e-06 -12.439817 0 1581800 -12.439817 -12.439817 -6.5855472e-08 -2.9938475e-07 -1.7392252e-07 2.7574085e-07 -12.439817 0 1581877 -12.439817 -12.439817 4.9654302e-10 9.6588633e-10 5.9799218e-10 -7.424946e-11 -12.439817 0 Loop time of 3.8296 on 1 procs for 1062 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4396723142 -12.439817496 -12.439817496 Force two-norm initial, final = 0.052008 9.30162e-12 Force max component initial, final = 0.0509501 3.17633e-12 Final line search alpha, max atom move = 0.5 1.58817e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6514 | 3.6514 | 3.6514 | 0.0 | 95.35 Neigh | 0.017471 | 0.017471 | 0.017471 | 0.0 | 0.46 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 0.71 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.03 Other | | 0.1321 | | | 3.45 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1581877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581877 -12.443406 -12.443406 -6.2251148 1.5732114 -0.29194307 -19.956613 -12.443406 0 1581900 -12.443627 -12.443627 0.38240888 0.2724978 0.45162399 0.42310484 -12.443627 0 1582000 -12.443652 -12.443652 -0.014899656 0.062438484 -0.03052363 -0.076613821 -12.443652 0 1582100 -12.443652 -12.443652 -0.14311073 -0.10350584 -0.21314299 -0.11268336 -12.443652 0 1582200 -12.443652 -12.443652 -0.018496167 -0.0083306671 -0.012598741 -0.034559092 -12.443652 0 1582300 -12.443652 -12.443652 0.0024453441 0.0033609679 -0.0051713133 0.0091463778 -12.443652 0 1582400 -12.443652 -12.443652 -0.0023244502 -0.0035002493 0.0070818137 -0.010554915 -12.443652 0 1582500 -12.443652 -12.443652 0.0011498604 -0.0008453114 -0.0036608423 0.0079557349 -12.443652 0 1582600 -12.443652 -12.443652 0.00010510687 0.00020816933 0.00023745496 -0.00013030369 -12.443652 0 1582606 -12.443652 -12.443652 8.233047e-05 0.00012150698 7.4518397e-05 5.0966028e-05 -12.443652 0 Loop time of 2.35937 on 1 procs for 729 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4434059707 -12.4436520859 -12.4436520859 Force two-norm initial, final = 0.066967 6.01262e-07 Force max component initial, final = 0.0656289 3.99454e-07 Final line search alpha, max atom move = 1 3.99454e-07 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1984 | 2.1984 | 2.1984 | 0.0 | 93.18 Neigh | 0.0085869 | 0.0085869 | 0.0085869 | 0.0 | 0.36 Comm | 0.05101 | 0.05101 | 0.05101 | 0.0 | 2.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.03 Other | | 0.1005 | | | 4.26 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1582606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582606 -12.448123 -12.448123 -6.9884257 2.5819738 -0.20974588 -23.337505 -12.448123 0 1582700 -12.448474 -12.448474 -0.70254608 -1.1590897 -1.1145159 0.1659673 -12.448474 0 1582800 -12.448482 -12.448482 0.083109469 0.071196486 0.07438294 0.10374898 -12.448482 0 1582900 -12.448482 -12.448482 0.064969753 0.12622219 0.082633518 -0.01394645 -12.448482 0 1583000 -12.448482 -12.448482 0.025040575 0.026849289 0.0093878878 0.038884547 -12.448482 0 1583100 -12.448482 -12.448482 0.0014033931 0.00052764569 -0.0025956326 0.0062781663 -12.448482 0 1583200 -12.448482 -12.448482 -0.00022189554 -0.0017297343 -0.0022337722 0.0032978199 -12.448482 0 1583300 -12.448482 -12.448482 -0.0032254701 -0.006940958 -0.0040458645 0.0013104121 -12.448482 0 1583400 -12.448482 -12.448482 0.00015720052 0.00018752076 0.00013561607 0.00014846473 -12.448482 0 1583500 -12.448482 -12.448482 -4.0054758e-07 -1.6954894e-06 1.6407431e-06 -1.1468964e-06 -12.448482 0 1583600 -12.448482 -12.448482 -8.0397645e-08 -8.431706e-08 -1.688375e-07 1.1961627e-08 -12.448482 0 1583700 -12.448482 -12.448482 -3.0286234e-09 -6.1626445e-09 -8.9156674e-10 -2.031659e-09 -12.448482 0 1583744 -12.448482 -12.448482 6.9324462e-09 1.4781385e-08 2.8948053e-09 3.1211487e-09 -12.448482 0 Loop time of 3.60902 on 1 procs for 1138 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 = -12.4481234648 -12.4484816038 -12.4484816038 Force two-norm initial, final = 0.0786136 5.09061e-11 Force max component initial, final = 0.0767241 4.85757e-11 Final line search alpha, max atom move = 1 4.85757e-11 Iterations, force evaluations = 1138 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3914 | 3.3914 | 3.3914 | 0.0 | 93.97 Neigh | 0.017683 | 0.017683 | 0.017683 | 0.0 | 0.49 Comm | 0.028353 | 0.028353 | 0.028353 | 0.0 | 0.79 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.03 Other | | 0.1703 | | | 4.72 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1583744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583744 -12.45385 -12.45385 -9.0787024 1.6632369 -0.33995447 -28.55939 -12.45385 0 1583800 -12.454358 -12.454358 -0.016789405 1.2517619 -0.59111614 -0.71101402 -12.454358 0 1583900 -12.454377 -12.454377 0.12026008 0.19913752 0.14173437 0.019908361 -12.454377 0 1584000 -12.454377 -12.454377 0.00056240017 0.0042400467 0.018503919 -0.021056765 -12.454377 0 1584100 -12.454377 -12.454377 -2.5022699e-05 -0.00018091603 0.00051339515 -0.00040754722 -12.454377 0 1584200 -12.454377 -12.454377 -4.3573907e-06 -6.550996e-06 -3.1346689e-06 -3.3865073e-06 -12.454377 0 1584300 -12.454377 -12.454377 -3.7460962e-07 -2.0198492e-07 -4.2219727e-07 -4.9964666e-07 -12.454377 0 1584400 -12.454377 -12.454377 -2.4004009e-09 2.3898145e-09 -5.5134906e-09 -4.0775267e-09 -12.454377 0 1584500 -12.454377 -12.454377 -2.635382e-09 -7.6566262e-10 -4.6629575e-11 -7.0938539e-09 -12.454377 0 1584528 -12.454377 -12.454377 4.7861438e-10 5.5033529e-10 4.949284e-10 3.9057944e-10 -12.454377 0 Loop time of 2.29224 on 1 procs for 784 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 = -12.4538500958 -12.4543772451 -12.4543772451 Force two-norm initial, final = 0.0956872 2.80462e-12 Force max component initial, final = 0.0938591 1.80777e-12 Final line search alpha, max atom move = 1 1.80777e-12 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1793 | 2.1793 | 2.1793 | 0.0 | 95.07 Neigh | 0.032926 | 0.032926 | 0.032926 | 0.0 | 1.44 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 0.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.03 Other | | 0.05935 | | | 2.59 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1584528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584528 -12.460631 -12.460631 -9.7799566 2.4356073 -0.24553771 -31.529939 -12.460631 0 1584600 -12.46131 -12.46131 0.18210417 -0.54717179 -0.035594758 1.1290791 -12.46131 0 1584700 -12.461322 -12.461322 0.27255265 -0.084482062 -0.17610343 1.0782435 -12.461322 0 1584800 -12.461323 -12.461323 -0.012590136 -0.026301351 -0.019784985 0.0083159286 -12.461323 0 1584900 -12.461323 -12.461323 0.0047815138 0.026894072 -0.012702872 0.00015334164 -12.461323 0 1585000 -12.461323 -12.461323 0.0027643662 0.007540693 0.021022578 -0.020270172 -12.461323 0 1585100 -12.461323 -12.461323 -0.0019904928 0.0026721679 -0.00066491007 -0.0079787363 -12.461323 0 1585200 -12.461323 -12.461323 -0.0043917187 -0.0014448601 -0.0058432015 -0.0058870945 -12.461323 0 1585300 -12.461323 -12.461323 0.0039718472 0.0071133072 -0.018310295 0.023112529 -12.461323 0 1585400 -12.461323 -12.461323 0.0056508247 0.0060301352 0.0038321585 0.0070901805 -12.461323 0 1585500 -12.461323 -12.461323 0.00022412517 7.0406982e-05 0.0011504907 -0.00054852216 -12.461323 0 1585585 -12.461323 -12.461323 6.0182509e-08 2.4181954e-07 6.8364875e-08 -1.2963688e-07 -12.461323 0 Loop time of 3.30288 on 1 procs for 1057 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.460630995 -12.4613232998 -12.4613232998 Force two-norm initial, final = 0.10585 1.3758e-07 Force max component initial, final = 0.103577 3.10108e-08 Final line search alpha, max atom move = 0.5 1.55054e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1777 | 3.1777 | 3.1777 | 0.0 | 96.21 Neigh | 0.011691 | 0.011691 | 0.011691 | 0.0 | 0.35 Comm | 0.033176 | 0.033176 | 0.033176 | 0.0 | 1.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.03 Other | | 0.07905 | | | 2.39 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1585585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585585 -12.468521 -12.468521 -11.448778 1.6329592 0.011594572 -35.990886 -12.468521 0 1585600 -12.469253 -12.469253 -3.4022188 -14.921568 1.0244987 3.6904131 -12.469253 0 1585700 -12.469376 -12.469376 0.68925711 0.091486058 0.22394191 1.7523434 -12.469376 0 1585800 -12.469391 -12.469391 0.044045449 -0.32152911 0.23326142 0.22040405 -12.469391 0 1585900 -12.469394 -12.469394 -0.25049061 -0.53746015 0.020797857 -0.23480955 -12.469394 0 1586000 -12.469397 -12.469397 0.063887932 0.10151778 0.025023902 0.065122114 -12.469397 0 1586100 -12.469397 -12.469397 -0.0031001983 -0.017534092 -0.045415602 0.0536491 -12.469397 0 1586200 -12.469397 -12.469397 -0.0099600335 -0.014610841 -0.0064622524 -0.008807007 -12.469397 0 1586300 -12.469397 -12.469397 4.7692726e-06 5.4956594e-06 2.9540351e-06 5.8581231e-06 -12.469397 0 1586400 -12.469397 -12.469397 6.1569938e-06 -4.9935051e-06 5.7385326e-06 1.7725954e-05 -12.469397 0 1586500 -12.469397 -12.469397 7.4522792e-07 3.8627919e-06 2.2390542e-06 -3.8661623e-06 -12.469397 0 1586600 -12.469397 -12.469397 -7.931393e-09 -2.4123215e-08 -5.4207588e-09 5.7497952e-09 -12.469397 0 1586675 -12.469397 -12.469397 -5.3042946e-09 3.2481041e-08 4.1279764e-08 -8.9673688e-08 -12.469397 0 Loop time of 3.43199 on 1 procs for 1090 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 = -12.4685208071 -12.4693966951 -12.4693966951 Force two-norm initial, final = 0.120484 3.41769e-10 Force max component initial, final = 0.118173 2.94447e-10 Final line search alpha, max atom move = 1 2.94447e-10 Iterations, force evaluations = 1090 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1732 | 3.1732 | 3.1732 | 0.0 | 92.46 Neigh | 0.063738 | 0.063738 | 0.063738 | 0.0 | 1.86 Comm | 0.039655 | 0.039655 | 0.039655 | 0.0 | 1.16 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.03 Other | | 0.154 | | | 4.49 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1586675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586675 -12.477425 -12.477425 -13.904738 -1.6743181 -0.089909012 -39.949988 -12.477425 0 1586700 -12.478364 -12.478364 0.48527631 3.1768904 -1.1273997 -0.59366178 -12.478364 0 1586800 -12.478499 -12.478499 -0.085817109 -0.27798799 -0.092391973 0.11292864 -12.478499 0 1586900 -12.478501 -12.478501 -0.035124422 -0.16669044 0.03948028 0.021836892 -12.478501 0 1587000 -12.478501 -12.478501 0.032467745 0.07089731 -0.0047921615 0.031298087 -12.478501 0 1587100 -12.478502 -12.478502 -0.0088851181 -0.010718984 -0.023937915 0.0080015454 -12.478502 0 1587200 -12.478502 -12.478502 0.0016354502 0.0012962585 -0.00076167771 0.0043717698 -12.478502 0 1587300 -12.478502 -12.478502 0.0032166598 0.0036115067 0.0031645221 0.0028739506 -12.478502 0 1587400 -12.478502 -12.478502 -0.00042881545 -0.0017249988 -0.00033440992 0.00077296242 -12.478502 0 1587500 -12.478502 -12.478502 0.00019688748 -3.6919152e-05 0.00021028076 0.00041730084 -12.478502 0 1587523 -12.478502 -12.478502 1.959623e-05 2.0205221e-05 2.0089339e-05 1.849413e-05 -12.478502 0 Loop time of 2.40608 on 1 procs for 848 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 = -12.4774251396 -12.4785015186 -12.4785015186 Force two-norm initial, final = 0.133625 1.39676e-07 Force max component initial, final = 0.131102 6.62611e-08 Final line search alpha, max atom move = 1 6.62611e-08 Iterations, force evaluations = 848 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2606 | 2.2606 | 2.2606 | 0.0 | 93.95 Neigh | 0.044532 | 0.044532 | 0.044532 | 0.0 | 1.85 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.87 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.07909 | | | 3.29 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 45 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 : 1587523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587523 -12.487131 -12.487131 -13.937099 -1.8938489 0.46144179 -40.378889 -12.487131 0 1587600 -12.488253 -12.488253 1.0550403 1.0350504 2.4061152 -0.27604474 -12.488253 0 1587700 -12.48827 -12.48827 -0.54235023 -0.77141532 -0.37549879 -0.48013658 -12.48827 0 1587800 -12.488272 -12.488272 -0.26306375 -0.15505328 -0.42577586 -0.20836212 -12.488272 0 1587900 -12.488276 -12.488276 0.0019201454 0.018376641 0.0018226303 -0.014438835 -12.488276 0 1588000 -12.488276 -12.488276 0.020855329 -0.021829224 0.039049962 0.045345249 -12.488276 0 1588100 -12.488276 -12.488276 -0.00035217977 -0.00014829581 -0.0009014593 -6.7842004e-06 -12.488276 0 1588200 -12.488276 -12.488276 -9.2496617e-06 0.00019282865 -3.4823117e-05 -0.00018575451 -12.488276 0 1588229 -12.488276 -12.488276 -1.7197001e-08 -2.6835728e-07 1.6622693e-07 5.0539343e-08 -12.488276 0 Loop time of 2.15523 on 1 procs for 706 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4871312023 -12.4882762871 -12.4882762871 Force two-norm initial, final = 0.135182 4.69681e-08 Force max component initial, final = 0.132429 9.68223e-09 Final line search alpha, max atom move = 0.5 4.84111e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9398 | 1.9398 | 1.9398 | 0.0 | 90.00 Neigh | 0.12774 | 0.12774 | 0.12774 | 0.0 | 5.93 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 0.85 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.06865 | | | 3.19 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588229 -12.496965 -12.496965 -13.488016 -2.1322972 0.82737273 -39.159122 -12.496965 0 1588300 -12.498027 -12.498027 -0.28499209 -0.52364304 -0.049039952 -0.28229327 -12.498027 0 1588400 -12.498059 -12.498059 0.21524343 -0.0081363424 0.45198983 0.20187681 -12.498059 0 1588500 -12.498059 -12.498059 0.0067679043 -0.042036715 0.04867282 0.013667608 -12.498059 0 1588600 -12.498059 -12.498059 -0.0019224402 -0.0025778753 -0.0019988716 -0.0011905737 -12.498059 0 1588700 -12.498059 -12.498059 -0.00089132618 2.0339905e-05 -0.0018483067 -0.00084601175 -12.498059 0 1588800 -12.498059 -12.498059 -0.00049018013 -0.00084504512 -0.00024160031 -0.00038389497 -12.498059 0 1588900 -12.498059 -12.498059 -0.00044927605 -0.00015639954 -0.00072685063 -0.00046457797 -12.498059 0 1588958 -12.498059 -12.498059 -1.2550179e-05 0.00020394673 0.00027760883 -0.0005192061 -12.498059 0 Loop time of 2.90786 on 1 procs for 729 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 = -12.4969648596 -12.4980587451 -12.4980587451 Force two-norm initial, final = 0.131174 2.06008e-06 Force max component initial, final = 0.128351 1.70195e-06 Final line search alpha, max atom move = 1 1.70195e-06 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.717 | 2.717 | 2.717 | 0.0 | 93.44 Neigh | 0.05095 | 0.05095 | 0.05095 | 0.0 | 1.75 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.64 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.03 Other | | 0.1205 | | | 4.14 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1588958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588958 -12.506001 -12.506001 -12.174378 -4.4046096 2.4990621 -34.617587 -12.506001 0 1589000 -12.506803 -12.506803 -0.22041803 -0.22312522 -0.43474475 -0.0033840982 -12.506803 0 1589100 -12.50686 -12.50686 -0.018466819 -0.19951699 0.2547556 -0.11063907 -12.50686 0 1589200 -12.50686 -12.50686 -0.066652304 -0.051728804 -0.039504089 -0.10872402 -12.50686 0 1589300 -12.50686 -12.50686 -0.038068503 -0.051435847 -0.040542155 -0.022227508 -12.50686 0 1589400 -12.50686 -12.50686 -0.013557096 -0.0074751411 -0.016392058 -0.016804088 -12.50686 0 1589500 -12.50686 -12.50686 -0.0090544361 -0.014163806 0.001237476 -0.014236978 -12.50686 0 1589600 -12.50686 -12.50686 -0.0013555199 -0.0012659055 0.00066466316 -0.0034653174 -12.50686 0 1589700 -12.50686 -12.50686 0.00083766055 0.00078393327 0.00068187078 0.0010471776 -12.50686 0 1589800 -12.50686 -12.50686 7.5482086e-05 -0.00010315037 4.1789146e-05 0.00028780748 -12.50686 0 1589900 -12.50686 -12.50686 -1.4120117e-05 -1.2718122e-05 -4.0608194e-05 1.0965966e-05 -12.50686 0 1589948 -12.50686 -12.50686 -2.0148198e-05 1.0066681e-05 -2.4454592e-05 -4.6056683e-05 -12.50686 0 Loop time of 4.16346 on 1 procs for 990 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 = -12.5060008071 -12.5068600246 -12.5068600246 Force two-norm initial, final = 0.116967 1.76503e-07 Force max component initial, final = 0.113403 1.50891e-07 Final line search alpha, max atom move = 1 1.50891e-07 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9384 | 3.9384 | 3.9384 | 0.0 | 94.59 Neigh | 0.058692 | 0.058692 | 0.058692 | 0.0 | 1.41 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 0.61 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.03 Other | | 0.1396 | | | 3.35 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1589948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589948 -12.512962 -12.512962 -9.2942702 -6.2155853 4.1876513 -25.854877 -12.512962 0 1590000 -12.513437 -12.513437 0.11292824 0.10081459 -0.064758666 0.30272881 -12.513437 0 1590100 -12.513462 -12.513462 0.050737747 0.30440842 -0.13064209 -0.021553083 -12.513462 0 1590200 -12.513462 -12.513462 0.041059462 -0.00033652665 0.17528121 -0.051766303 -12.513462 0 1590300 -12.513462 -12.513462 0.009128815 -0.01348035 0.013146064 0.027720731 -12.513462 0 1590400 -12.513462 -12.513462 0.045381593 -0.0029696402 0.063853896 0.075260523 -12.513462 0 1590500 -12.513462 -12.513462 -0.0033041305 -0.0031113066 -0.0039575519 -0.0028435329 -12.513462 0 1590600 -12.513462 -12.513462 0.0020425 0.0089061419 -0.000551743 -0.0022268988 -12.513462 0 1590700 -12.513462 -12.513462 0.00025692526 9.4724821e-05 0.00087723817 -0.0002011872 -12.513462 0 1590778 -12.513462 -12.513462 0.0002830089 0.0003416781 0.00027990914 0.00022743944 -12.513462 0 Loop time of 3.3815 on 1 procs for 830 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 = -12.5129622221 -12.5134623294 -12.5134623294 Force two-norm initial, final = 0.0899028 1.73676e-06 Force max component initial, final = 0.0846574 1.11836e-06 Final line search alpha, max atom move = 1 1.11836e-06 Iterations, force evaluations = 830 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.141 | 3.141 | 3.141 | 0.0 | 92.89 Neigh | 0.037325 | 0.037325 | 0.037325 | 0.0 | 1.10 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 1.09 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.03 Other | | 0.1652 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1590778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590778 -12.516726 -12.516726 -4.9802088 -7.7023696 6.1722494 -13.410506 -12.516726 0 1590800 -12.516837 -12.516837 -0.28102238 -2.5879451 2.568033 -0.82315506 -12.516837 0 1590900 -12.516853 -12.516853 -0.0089407977 -0.027840287 -0.077789715 0.078807609 -12.516853 0 1591000 -12.516853 -12.516853 0.004151041 0.0050991223 0.01306674 -0.0057127391 -12.516853 0 1591100 -12.516853 -12.516853 -0.00057390717 -0.0032138477 -0.0038796767 0.005371803 -12.516853 0 1591200 -12.516853 -12.516853 4.0563975e-05 0.00010308587 -0.00016213908 0.00018074514 -12.516853 0 1591300 -12.516853 -12.516853 2.9301449e-05 6.3357813e-05 -9.2963076e-05 0.00011750961 -12.516853 0 1591400 -12.516853 -12.516853 1.0934227e-05 1.3887461e-05 -1.3681388e-05 3.2596607e-05 -12.516853 0 1591460 -12.516853 -12.516853 2.3846017e-06 2.7184155e-06 2.2754521e-06 2.1599375e-06 -12.516853 0 Loop time of 2.49275 on 1 procs for 682 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 = -12.5167264874 -12.5168526901 -12.5168526901 Force two-norm initial, final = 0.0552854 1.43043e-08 Force max component initial, final = 0.0438941 8.89728e-09 Final line search alpha, max atom move = 1 8.89728e-09 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3985 | 2.3985 | 2.3985 | 0.0 | 96.22 Neigh | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 0.20 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 0.68 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.03 Other | | 0.0713 | | | 2.86 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1591460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591460 -12.516784 -12.516784 0.018054939 -8.4162676 7.9103635 0.56006889 -12.516784 0 1591500 -12.51679 -12.51679 -0.017580729 -0.021918005 -0.031675635 0.00085145276 -12.51679 0 1591600 -12.51679 -12.51679 9.9091454e-06 -4.6111348e-05 4.6600399e-05 2.9238385e-05 -12.51679 0 1591608 -12.51679 -12.51679 -6.693774e-06 -5.7118138e-06 -1.7667943e-06 -1.2602714e-05 -12.51679 0 Loop time of 0.46892 on 1 procs for 148 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5167841371 -12.5167896921 -12.5167896921 Force two-norm initial, final = 0.0378453 7.89632e-08 Force max component initial, final = 0.0275428 4.12427e-08 Final line search alpha, max atom move = 0.5 2.06214e-08 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45161 | 0.45161 | 0.45161 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038502 | 0.0038502 | 0.0038502 | 0.0 | 0.82 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Other | | 0.01325 | | | 2.83 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1591608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591608 -12.513834 -12.513834 4.356726 -8.3130498 8.9102328 12.472995 -12.513834 0 1591700 -12.513937 -12.513937 0.13719716 0.49826625 -0.26893154 0.18225676 -12.513937 0 1591800 -12.513938 -12.513938 0.029768869 0.017141303 0.047887181 0.024278123 -12.513938 0 1591900 -12.513938 -12.513938 -0.0013826092 -0.0032370079 -0.00089779997 -1.3019733e-05 -12.513938 0 1592000 -12.513938 -12.513938 -0.00050444458 -0.0012836439 -0.00065182047 0.00042213063 -12.513938 0 1592100 -12.513938 -12.513938 0.00036066892 0.00028614579 0.00029084979 0.00050501118 -12.513938 0 1592200 -12.513938 -12.513938 9.3691329e-06 2.0648312e-05 1.799855e-05 -1.0539463e-05 -12.513938 0 1592214 -12.513938 -12.513938 9.4862092e-06 7.0344749e-06 7.904645e-06 1.3519508e-05 -12.513938 0 Loop time of 2.21136 on 1 procs for 606 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 = -12.5138339671 -12.5139378002 -12.5139378002 Force two-norm initial, final = 0.0577238 5.6536e-08 Force max component initial, final = 0.0408187 4.42413e-08 Final line search alpha, max atom move = 1 4.42413e-08 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1232 | 2.1232 | 2.1232 | 0.0 | 96.01 Neigh | 0.0028658 | 0.0028658 | 0.0028658 | 0.0 | 0.13 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.03 Other | | 0.06943 | | | 3.14 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1592214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592214 -12.517951 -12.517951 -6.0900274 -1.1255025 -0.44110765 -16.703472 -12.517951 0 1592300 -12.518143 -12.518143 -0.18320251 -0.060428192 -0.36099966 -0.12817967 -12.518143 0 1592400 -12.518144 -12.518144 -0.03131535 -0.12543364 0.066810677 -0.035323085 -12.518144 0 1592500 -12.518144 -12.518144 -0.034198667 0.008981939 -0.11583735 0.0042594069 -12.518144 0 1592600 -12.518144 -12.518144 -0.0045224054 0.0080286555 -0.013797997 -0.0077978749 -12.518144 0 1592700 -12.518144 -12.518144 0.012145018 0.0055681582 0.020660948 0.010205949 -12.518144 0 1592800 -12.518144 -12.518144 0.005314137 0.00436088 0.0046413979 0.0069401331 -12.518144 0 1592900 -12.518144 -12.518144 0.0055371406 0.011377503 -0.0012416884 0.0064756068 -12.518144 0 1593000 -12.518144 -12.518144 -0.0030659625 -0.0027723375 -0.0027343975 -0.0036911526 -12.518144 0 1593100 -12.518144 -12.518144 -0.00058799253 -0.0015250265 -0.00071936401 0.00048041286 -12.518144 0 1593179 -12.518144 -12.518144 -0.00022746152 -9.7048043e-05 -0.00012087489 -0.00046446162 -12.518144 0 Loop time of 3.91366 on 1 procs for 965 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 = -12.517950791 -12.5181442679 -12.5181442679 Force two-norm initial, final = 0.0560212 1.62479e-06 Force max component initial, final = 0.0546708 1.52028e-06 Final line search alpha, max atom move = 1 1.52028e-06 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.676 | 3.676 | 3.676 | 0.0 | 93.93 Neigh | 0.029034 | 0.029034 | 0.029034 | 0.0 | 0.74 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 0.92 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.013333 | 0.013333 | 0.013333 | 0.0 | 0.34 Other | | 0.1591 | | | 4.07 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1593179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593179 -12.514006 -12.514006 6.5417714 -7.5616106 9.8778083 17.309116 -12.514006 0 1593200 -12.514169 -12.514169 -1.7804905 2.9792179 -4.7554099 -3.5652794 -12.514169 0 1593300 -12.514197 -12.514197 0.046647181 0.033789387 0.057366445 0.04878571 -12.514197 0 1593400 -12.514197 -12.514197 0.0042512629 -0.0084634578 0.010017943 0.011199304 -12.514197 0 1593500 -12.514197 -12.514197 -0.010148906 -0.0029915171 -0.015181451 -0.012273749 -12.514197 0 1593600 -12.514197 -12.514197 -0.00010401039 -0.00036160017 1.1549087e-06 4.8414091e-05 -12.514197 0 1593700 -12.514197 -12.514197 -1.3463411e-06 2.6612146e-06 -3.4557762e-06 -3.2444618e-06 -12.514197 0 1593800 -12.514197 -12.514197 1.7691093e-06 1.557555e-06 1.9114841e-06 1.8382888e-06 -12.514197 0 1593900 -12.514197 -12.514197 -3.9395169e-08 -5.1472536e-08 -7.6111314e-08 9.3983443e-09 -12.514197 0 1594000 -12.514197 -12.514197 2.078326e-08 -6.3412013e-08 3.8083377e-08 8.7678417e-08 -12.514197 0 1594056 -12.514197 -12.514197 -3.1919309e-10 -3.8928662e-10 1.2113547e-10 -6.8942813e-10 -12.514197 0 Loop time of 2.90179 on 1 procs for 877 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5140059896 -12.5141971602 -12.5141971602 Force two-norm initial, final = 0.0707892 2.70997e-12 Force max component initial, final = 0.0566412 2.25593e-12 Final line search alpha, max atom move = 1 2.25593e-12 Iterations, force evaluations = 877 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7455 | 2.7455 | 2.7455 | 0.0 | 94.62 Neigh | 0.022984 | 0.022984 | 0.022984 | 0.0 | 0.79 Comm | 0.036635 | 0.036635 | 0.036635 | 0.0 | 1.26 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.03 Other | | 0.09551 | | | 3.29 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1594056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594056 -12.509104 -12.509104 7.7030686 -7.3111567 9.2135673 21.206795 -12.509104 0 1594100 -12.509364 -12.509364 0.10942356 -0.47624401 2.1170735 -1.3125588 -12.509364 0 1594200 -12.50938 -12.50938 -0.014260544 0.021387198 -0.011827661 -0.052341169 -12.50938 0 1594300 -12.50938 -12.50938 -0.0049223992 -0.0068787896 -0.013578342 0.0056899337 -12.50938 0 1594400 -12.50938 -12.50938 -0.0084835699 -0.0069127128 -0.0013764434 -0.017161553 -12.50938 0 1594500 -12.50938 -12.50938 -8.8377639e-05 -0.00092059307 0.00066423793 -8.7777672e-06 -12.50938 0 1594600 -12.50938 -12.50938 -0.00027768734 -0.00072131626 6.8926658e-05 -0.00018067241 -12.50938 0 1594654 -12.50938 -12.50938 0.00013494461 0.00095122773 -0.00013058892 -0.000415805 -12.50938 0 Loop time of 2.03041 on 1 procs for 598 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 = -12.5091044066 -12.5093804154 -12.5093804154 Force two-norm initial, final = 0.0807192 3.43557e-06 Force max component initial, final = 0.06941 3.1147e-06 Final line search alpha, max atom move = 1 3.1147e-06 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9385 | 1.9385 | 1.9385 | 0.0 | 95.48 Neigh | 0.0079136 | 0.0079136 | 0.0079136 | 0.0 | 0.39 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 0.70 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.03 Other | | 0.06912 | | | 3.40 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1594654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594654 -12.504266 -12.504266 8.4819357 -6.1824912 7.2568577 24.371441 -12.504266 0 1594700 -12.504555 -12.504555 -1.0474386 -0.8968952 -1.608432 -0.6369887 -12.504555 0 1594800 -12.504568 -12.504568 -0.12158774 -0.13165046 0.065144556 -0.29825732 -12.504568 0 1594900 -12.504568 -12.504568 -0.020653008 0.032088952 -0.022560651 -0.071487323 -12.504568 0 1595000 -12.504568 -12.504568 -0.0056253901 -0.011356306 0.0085582541 -0.014078118 -12.504568 0 1595100 -12.504568 -12.504568 0.0033984487 0.012759585 0.002772612 -0.0053368512 -12.504568 0 1595200 -12.504568 -12.504568 -0.00024679209 -0.00020424606 -0.00036148291 -0.0001746473 -12.504568 0 1595285 -12.504568 -12.504568 0.000350734 0.00038942925 -0.00028943038 0.00095220312 -12.504568 0 Loop time of 1.96019 on 1 procs for 631 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 = -12.504266093 -12.5045682816 -12.5045682816 Force two-norm initial, final = 0.0869594 3.50788e-06 Force max component initial, final = 0.0797875 3.11709e-06 Final line search alpha, max atom move = 1 3.11709e-06 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8357 | 1.8357 | 1.8357 | 0.0 | 93.65 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.55 Comm | 0.031096 | 0.031096 | 0.031096 | 0.0 | 1.59 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.03 Other | | 0.08182 | | | 4.17 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1595285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595285 -12.500057 -12.500057 6.9335531 -4.675457 6.4327535 19.043363 -12.500057 0 1595300 -12.500232 -12.500232 -0.38749587 -0.76036857 -0.41632079 0.014201756 -12.500232 0 1595400 -12.500273 -12.500273 0.098840487 0.12529255 0.075665799 0.095563115 -12.500273 0 1595500 -12.500274 -12.500274 -0.0038618996 0.035004101 0.0048050562 -0.051394856 -12.500274 0 1595600 -12.500274 -12.500274 0.0082108392 -0.11480476 0.056349575 0.083087699 -12.500274 0 1595700 -12.500275 -12.500275 0.0043743243 -0.059730347 0.057426185 0.015427134 -12.500275 0 1595800 -12.500275 -12.500275 0.00381306 0.024216072 -0.0052875115 -0.0074893809 -12.500275 0 1595900 -12.500275 -12.500275 0.00010157442 -0.00027227583 0.00056087644 1.6122637e-05 -12.500275 0 1595991 -12.500275 -12.500275 -7.9607286e-07 -5.9228255e-07 -1.1145831e-06 -6.813529e-07 -12.500275 0 Loop time of 2.77978 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.500057395 -12.5002746986 -12.5002746986 Force two-norm initial, final = 0.0688154 1.80905e-07 Force max component initial, final = 0.0623616 3.39825e-08 Final line search alpha, max atom move = 0.5 1.69912e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.614 | 2.614 | 2.614 | 0.0 | 94.04 Neigh | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.78 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.61 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.03 Other | | 0.1261 | | | 4.54 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1595991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595991 -12.496676 -12.496676 5.2185596 -4.0133172 4.5188332 15.150163 -12.496676 0 1596000 -12.49677 -12.49677 1.5491642 3.2958826 -0.26487505 1.6164849 -12.49677 0 1596100 -12.496814 -12.496814 -0.35240793 -0.31273588 -0.2966491 -0.44783883 -12.496814 0 1596200 -12.496814 -12.496814 0.0041062205 0.02426586 0.00063472954 -0.012581928 -12.496814 0 1596300 -12.496814 -12.496814 -1.433759e-05 -6.9152513e-05 -4.0147086e-06 3.0154452e-05 -12.496814 0 1596346 -12.496814 -12.496814 -9.0196622e-08 -1.3720519e-07 -3.7810991e-08 -9.5573688e-08 -12.496814 0 Loop time of 1.46687 on 1 procs for 355 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4966761489 -12.4968137663 -12.4968137663 Force two-norm initial, final = 0.0543998 4.1457e-08 Force max component initial, final = 0.049624 8.1597e-09 Final line search alpha, max atom move = 0.5 4.07985e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 95.51 Neigh | 0.0067027 | 0.0067027 | 0.0067027 | 0.0 | 0.46 Comm | 0.0092797 | 0.0092797 | 0.0092797 | 0.0 | 0.63 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.03 Other | | 0.04948 | | | 3.37 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1596346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596346 -12.494278 -12.494278 3.9108053 -2.2889116 3.2895216 10.731806 -12.494278 0 1596400 -12.494346 -12.494346 -0.042959611 0.56067055 -0.17383866 -0.51571072 -12.494346 0 1596500 -12.494347 -12.494347 0.067303593 0.024398555 0.1646981 0.012814123 -12.494347 0 1596600 -12.494347 -12.494347 -0.084918096 -0.073943288 -0.092661807 -0.088149192 -12.494347 0 1596700 -12.494347 -12.494347 0.0013903211 0.00044214014 0.0010745486 0.0026542747 -12.494347 0 1596800 -12.494347 -12.494347 0.0016269636 0.0063314309 0.0016031129 -0.003053653 -12.494347 0 1596900 -12.494347 -12.494347 0.0011724851 3.0026554e-06 0.00066553908 0.0028489136 -12.494347 0 1597000 -12.494347 -12.494347 -0.00011578705 -0.00019222417 -0.00012487986 -3.025712e-05 -12.494347 0 1597052 -12.494347 -12.494347 1.8229204e-07 2.7432799e-06 -1.8075765e-06 -3.8882728e-07 -12.494347 0 Loop time of 2.01275 on 1 procs for 706 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4942781431 -12.4943474352 -12.4943474352 Force two-norm initial, final = 0.0382139 2.69524e-07 Force max component initial, final = 0.0351581 6.57205e-08 Final line search alpha, max atom move = 0.5 3.28603e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9145 | 1.9145 | 1.9145 | 0.0 | 95.12 Neigh | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.10 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.88 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.04 Other | | 0.07751 | | | 3.85 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1597052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597052 -12.492922 -12.492922 2.4887201 -0.69842172 2.1944316 5.9701505 -12.492922 0 1597100 -12.492943 -12.492943 -0.010452985 -0.48390405 0.63241156 -0.17986646 -12.492943 0 1597200 -12.492943 -12.492943 0.001739874 0.0027671555 -0.002400795 0.0048532614 -12.492943 0 1597298 -12.492943 -12.492943 -0.00012285623 -0.00016022633 -5.6463324e-05 -0.00015187904 -12.492943 0 Loop time of 1.01043 on 1 procs for 246 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 = -12.4929217442 -12.4929432629 -12.4929432629 Force two-norm initial, final = 0.0213379 1.0118e-06 Force max component initial, final = 0.0195613 5.25035e-07 Final line search alpha, max atom move = 1 5.25035e-07 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95414 | 0.95414 | 0.95414 | 0.0 | 94.43 Neigh | 0.0027361 | 0.0027361 | 0.0027361 | 0.0 | 0.27 Comm | 0.0059905 | 0.0059905 | 0.0059905 | 0.0 | 0.59 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.03 Other | | 0.04725 | | | 4.68 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1597298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597298 -12.492653 -12.492653 0.34953051 -0.13115016 0.30062471 0.87911699 -12.492653 0 1597300 -12.492653 -12.492653 0.016590246 0.062790325 0.047936651 -0.060956238 -12.492653 0 1597400 -12.492653 -12.492653 0.0007900954 -0.005803851 -2.1147362e-05 0.0081952845 -12.492653 0 1597500 -12.492653 -12.492653 -0.00036847565 -0.00086089665 -0.0005547661 0.0003102358 -12.492653 0 1597578 -12.492653 -12.492653 -0.0010433363 -0.0010404338 -0.00064381209 -0.0014457631 -12.492653 0 Loop time of 0.783144 on 1 procs for 280 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 = -12.4926527905 -12.4926532175 -12.4926532175 Force two-norm initial, final = 0.00312098 6.2181e-06 Force max component initial, final = 0.00288069 4.73748e-06 Final line search alpha, max atom move = 1 4.73748e-06 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75484 | 0.75484 | 0.75484 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006526 | 0.006526 | 0.006526 | 0.0 | 0.83 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.04 Other | | 0.02145 | | | 2.74 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1597578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597578 -12.49354 -12.49354 -1.7952874 0.6826782 -1.8692708 -4.1992695 -12.49354 0 1597600 -12.49355 -12.49355 0.18431005 0.20764538 0.23752142 0.10776337 -12.49355 0 1597700 -12.493551 -12.493551 -0.0054644941 0.0077554093 -0.015801467 -0.0083474248 -12.493551 0 1597800 -12.493551 -12.493551 -0.011852082 0.016719505 -0.0076047919 -0.04467096 -12.493551 0 1597900 -12.493551 -12.493551 -0.013983474 -0.032195192 0.00054584101 -0.01030107 -12.493551 0 1597960 -12.493551 -12.493551 -0.00076684421 -0.00075293022 -0.00076781398 -0.00077978844 -12.493551 0 Loop time of 1.01249 on 1 procs for 382 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 = -12.4935400768 -12.4935513301 -12.4935513301 Force two-norm initial, final = 0.0154882 4.96694e-06 Force max component initial, final = 0.0137604 2.55523e-06 Final line search alpha, max atom move = 1 2.55523e-06 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95915 | 0.95915 | 0.95915 | 0.0 | 94.73 Neigh | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.07 Comm | 0.0089493 | 0.0089493 | 0.0089493 | 0.0 | 0.88 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.04 Other | | 0.04324 | | | 4.27 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1597960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597960 -12.4955 -12.4955 -3.1344043 1.886422 -2.5774014 -8.7122335 -12.4955 0 1598000 -12.495547 -12.495547 -0.15640667 -0.71500956 0.11621033 0.12957922 -12.495547 0 1598100 -12.495549 -12.495549 -0.021887291 0.006572737 0.026739087 -0.098973697 -12.495549 0 1598200 -12.495549 -12.495549 -0.00028244808 0.00025148504 -0.00071688198 -0.00038194731 -12.495549 0 1598300 -12.495549 -12.495549 -1.2238676e-05 2.1315576e-05 -4.2976783e-05 -1.5054822e-05 -12.495549 0 1598394 -12.495549 -12.495549 3.285329e-05 4.1880507e-05 3.6776804e-05 1.9902561e-05 -12.495549 0 Loop time of 1.17656 on 1 procs for 434 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 = -12.4955001083 -12.4955491771 -12.4955491771 Force two-norm initial, final = 0.0309652 2.07505e-07 Force max component initial, final = 0.0285468 1.37207e-07 Final line search alpha, max atom move = 1 1.37207e-07 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 93.93 Neigh | 0.0033853 | 0.0033853 | 0.0033853 | 0.0 | 0.29 Comm | 0.034793 | 0.034793 | 0.034793 | 0.0 | 2.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.03269 | | | 2.78 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1598394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598394 -12.49845 -12.49845 -4.3050647 3.4642997 -3.6062539 -12.77324 -12.49845 0 1598400 -12.498521 -12.498521 -2.2523489 -1.2426183 -2.6788532 -2.8355751 -12.498521 0 1598500 -12.498556 -12.498556 -0.20801754 -0.061050109 -0.31880003 -0.24420247 -12.498556 0 1598600 -12.498556 -12.498556 -0.022241392 -0.1221144 0.184348 -0.12895778 -12.498556 0 1598700 -12.498557 -12.498557 0.0022427473 -0.0039818218 -0.11633792 0.12704798 -12.498557 0 1598800 -12.498557 -12.498557 0.0070771833 0.013680458 0.036202018 -0.028650927 -12.498557 0 1598900 -12.498557 -12.498557 0.002306427 7.0773588e-05 0.0043903533 0.0024581542 -12.498557 0 1599000 -12.498557 -12.498557 0.00085902802 0.00057304093 0.0018525135 0.00015152964 -12.498557 0 1599100 -12.498557 -12.498557 0.00089828507 0.00089030679 0.00092729874 0.0008772497 -12.498557 0 1599122 -12.498557 -12.498557 0.00098610963 0.0011468496 0.0012334365 0.00057804273 -12.498557 0 Loop time of 2.48086 on 1 procs for 728 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 = -12.4984495081 -12.4985572862 -12.4985572862 Force two-norm initial, final = 0.0457625 6.26221e-06 Force max component initial, final = 0.0418484 4.04049e-06 Final line search alpha, max atom move = 1 4.04049e-06 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3274 | 2.3274 | 2.3274 | 0.0 | 93.81 Neigh | 0.0051765 | 0.0051765 | 0.0051765 | 0.0 | 0.21 Comm | 0.034305 | 0.034305 | 0.034305 | 0.0 | 1.38 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.03 Other | | 0.113 | | | 4.56 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1599122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599122 -12.502309 -12.502309 -5.2479737 4.7466843 -5.018087 -15.472518 -12.502309 0 1599200 -12.502477 -12.502477 -0.022524294 -1.6623539 1.3444041 0.25037696 -12.502477 0 1599300 -12.50248 -12.50248 -0.066757959 -0.11229262 -0.022701456 -0.065279802 -12.50248 0 1599400 -12.50248 -12.50248 -0.010794441 -0.0090709164 -0.015300278 -0.0080121268 -12.50248 0 1599500 -12.50248 -12.50248 0.00052367213 0.0010303718 0.00099633182 -0.00045568719 -12.50248 0 1599600 -12.50248 -12.50248 0.00010249723 0.00011543545 0.00011551614 7.65401e-05 -12.50248 0 1599700 -12.50248 -12.50248 1.9442767e-06 1.5795355e-06 1.6122197e-06 2.6410751e-06 -12.50248 0 1599800 -12.50248 -12.50248 1.5706413e-08 2.1945405e-09 9.0990679e-10 4.4014792e-08 -12.50248 0 1599826 -12.50248 -12.50248 -1.0330025e-09 -2.7188431e-09 -2.5645216e-09 2.1843573e-09 -12.50248 0 Loop time of 2.13896 on 1 procs for 704 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5023087372 -12.5024797985 -12.5024797985 Force two-norm initial, final = 0.0565786 2.44489e-11 Force max component initial, final = 0.0506837 8.90361e-12 Final line search alpha, max atom move = 0.5 4.45181e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9928 | 1.9928 | 1.9928 | 0.0 | 93.17 Neigh | 0.0066636 | 0.0066636 | 0.0066636 | 0.0 | 0.31 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 0.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.03 Other | | 0.1202 | | | 5.62 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1599826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599826 -12.506819 -12.506819 -7.1204882 4.047647 -5.8652744 -19.543837 -12.506819 0 1599900 -12.507066 -12.507066 -0.0092317417 0.020751611 -0.11888333 0.070436496 -12.507066 0 1600000 -12.507069 -12.507069 0.076142793 0.093890246 0.084852639 0.049685493 -12.507069 0 1600100 -12.507069 -12.507069 -0.012940564 -0.0079110319 -0.030814006 -9.665378e-05 -12.507069 0 1600200 -12.507069 -12.507069 0.012476424 0.012058781 0.0073941251 0.017976365 -12.507069 0 1600300 -12.507069 -12.507069 0.00073143553 0.0007629617 0.0013314497 9.9895193e-05 -12.507069 0 1600400 -12.507069 -12.507069 1.4758539e-05 1.6868072e-05 6.8278713e-05 -4.0871167e-05 -12.507069 0 1600500 -12.507069 -12.507069 -8.8766006e-05 -0.00010532623 2.6154867e-05 -0.00018712665 -12.507069 0 1600532 -12.507069 -12.507069 -2.3382432e-09 2.8078529e-08 -1.5864364e-08 -1.9228895e-08 -12.507069 0 Loop time of 2.23115 on 1 procs for 706 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5068190112 -12.5070694182 -12.5070694182 Force two-norm initial, final = 0.0693336 9.1022e-09 Force max component initial, final = 0.0640076 1.46153e-09 Final line search alpha, max atom move = 0.5 7.30765e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1284 | 2.1284 | 2.1284 | 0.0 | 95.40 Neigh | 0.0077736 | 0.0077736 | 0.0077736 | 0.0 | 0.35 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Other | | 0.07247 | | | 3.25 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1600532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600532 -12.511648 -12.511648 -7.7013131 5.8051814 -8.6109855 -20.298135 -12.511648 0 1600600 -12.511915 -12.511915 0.08917561 -0.32664268 -0.10751041 0.70167992 -12.511915 0 1600700 -12.511919 -12.511919 0.09067259 0.29014578 0.31101141 -0.32913942 -12.511919 0 1600800 -12.51192 -12.51192 -0.14373099 -0.072997832 -0.35913953 0.00094440111 -12.51192 0 1600900 -12.511923 -12.511923 0.039117272 -0.063186416 0.10314497 0.077393262 -12.511923 0 1601000 -12.511923 -12.511923 -0.00027478135 -0.0093006933 0.0063952275 0.0020811217 -12.511923 0 1601100 -12.511923 -12.511923 0.0037125804 0.0072917558 0.0020117179 0.0018342676 -12.511923 0 1601200 -12.511923 -12.511923 -0.00097866399 -0.0023827848 0.00096040138 -0.0015136085 -12.511923 0 1601248 -12.511923 -12.511923 -0.00034611215 -8.9219101e-05 -0.00043973864 -0.00050937869 -12.511923 0 Loop time of 1.89858 on 1 procs for 716 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 = -12.5116480012 -12.5119231707 -12.5119231707 Force two-norm initial, final = 0.0758563 2.88674e-06 Force max component initial, final = 0.0664608 1.6679e-06 Final line search alpha, max atom move = 1 1.6679e-06 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7966 | 1.7966 | 1.7966 | 0.0 | 94.63 Neigh | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.56 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.07247 | | | 3.82 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 27 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 : 1601248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601248 -12.516013 -12.516013 -6.1962989 7.3135291 -8.717335 -17.185091 -12.516013 0 1601300 -12.516215 -12.516215 -0.057990613 -0.066889283 -0.063424738 -0.043657817 -12.516215 0 1601400 -12.516222 -12.516222 0.01155327 0.052902096 0.01213794 -0.030380227 -12.516222 0 1601500 -12.516222 -12.516222 -0.0009666002 -0.00065577916 -0.00029201422 -0.0019520072 -12.516222 0 1601600 -12.516222 -12.516222 2.5527611e-05 1.3200837e-05 2.9747644e-05 3.363435e-05 -12.516222 0 1601608 -12.516222 -12.516222 -8.4011371e-08 -3.1175489e-06 5.0719588e-06 -2.206444e-06 -12.516222 0 Loop time of 1.53746 on 1 procs for 360 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5160125345 -12.5162220605 -12.5162220605 Force two-norm initial, final = 0.0685032 1.03391e-07 Force max component initial, final = 0.0562526 2.24048e-08 Final line search alpha, max atom move = 0.5 1.12024e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 95.15 Neigh | 0.0083787 | 0.0083787 | 0.0083787 | 0.0 | 0.54 Comm | 0.0095844 | 0.0095844 | 0.0095844 | 0.0 | 0.62 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.03 Other | | 0.05618 | | | 3.65 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1601608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601608 -12.518854 -12.518854 -4.2476002 7.47745 -9.1215856 -11.098665 -12.518854 0 1601700 -12.518942 -12.518942 0.24395653 0.10939611 0.81705375 -0.19458029 -12.518942 0 1601800 -12.518944 -12.518944 0.0003662004 0.14110903 -0.2271845 0.087174076 -12.518944 0 1601900 -12.518945 -12.518945 0.11089585 0.13254965 0.15200989 0.048127999 -12.518945 0 1602000 -12.518945 -12.518945 -0.0019242559 -0.022481283 0.014328806 0.0023797093 -12.518945 0 1602100 -12.518945 -12.518945 4.3740921e-06 -0.017428923 0.016639404 0.00080264135 -12.518945 0 1602200 -12.518945 -12.518945 2.1634015e-05 -0.0099960407 0.0073992562 0.0026616866 -12.518945 0 1602300 -12.518945 -12.518945 -0.0052688046 -0.0061191774 -0.015267379 0.0055801421 -12.518945 0 1602400 -12.518945 -12.518945 -0.00070429507 -0.00090495742 -0.00066786991 -0.00054005786 -12.518945 0 1602500 -12.518945 -12.518945 0.0013101606 0.0011415349 0.00068188642 0.0021070605 -12.518945 0 1602600 -12.518945 -12.518945 -9.7613653e-06 -2.1847875e-06 1.1966652e-05 -3.9065961e-05 -12.518945 0 1602631 -12.518945 -12.518945 -5.3991089e-05 -3.4796404e-05 -3.8350033e-05 -8.8826829e-05 -12.518945 0 Loop time of 2.8107 on 1 procs for 1023 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5188541443 -12.5189447547 -12.5189447547 Force two-norm initial, final = 0.0535627 3.37902e-07 Force max component initial, final = 0.0363218 2.90707e-07 Final line search alpha, max atom move = 1 2.90707e-07 Iterations, force evaluations = 1023 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6482 | 2.6482 | 2.6482 | 0.0 | 94.22 Neigh | 0.00439 | 0.00439 | 0.00439 | 0.0 | 0.16 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 1.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.1175 | | | 4.18 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602631 -12.518928 -12.518928 0.097894521 9.204553 -8.7948046 -0.1160648 -12.518928 0 1602700 -12.518934 -12.518934 0.00062415492 0.00045175788 0.0013899386 3.0768253e-05 -12.518934 0 1602800 -12.518934 -12.518934 0.00012706732 0.00021044217 -0.00010998883 0.0002807486 -12.518934 0 1602833 -12.518934 -12.518934 -4.6363868e-06 -6.3906458e-06 3.5816574e-06 -1.1100172e-05 -12.518934 0 Loop time of 0.405782 on 1 procs for 202 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5189278554 -12.5189343501 -12.5189343501 Force two-norm initial, final = 0.041659 7.11209e-08 Force max component initial, final = 0.0301188 3.63219e-08 Final line search alpha, max atom move = 1 3.63219e-08 Iterations, force evaluations = 202 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38487 | 0.38487 | 0.38487 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047565 | 0.0047565 | 0.0047565 | 0.0 | 1.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.05 Other | | 0.0159 | | | 3.92 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1602833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602833 -12.51534 -12.51534 5.442682 9.3344629 -7.6183191 14.611902 -12.51534 0 1602900 -12.515478 -12.515478 -0.054757297 -0.22805787 -0.1962639 0.26004987 -12.515478 0 1603000 -12.515479 -12.515479 -0.0033951672 -0.0030204441 -0.0031704401 -0.0039946174 -12.515479 0 1603100 -12.515479 -12.515479 0.0031213171 0.0022883146 0.0030243632 0.0040512734 -12.515479 0 1603200 -12.515479 -12.515479 0.0007512677 0.0010353589 0.000844276 0.00037416823 -12.515479 0 1603300 -12.515479 -12.515479 -0.00029529586 -0.00027978895 3.3420046e-05 -0.00063951869 -12.515479 0 1603375 -12.515479 -12.515479 4.2964751e-06 -2.3294371e-06 -2.297077e-06 1.7515939e-05 -12.515479 0 Loop time of 1.42196 on 1 procs for 542 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 = -12.5153397438 -12.5154793208 -12.5154793208 Force two-norm initial, final = 0.0628058 6.63507e-08 Force max component initial, final = 0.0478127 5.73125e-08 Final line search alpha, max atom move = 1 5.73125e-08 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3405 | 1.3405 | 1.3405 | 0.0 | 94.27 Neigh | 0.0038624 | 0.0038624 | 0.0038624 | 0.0 | 0.27 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 0.89 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.04 Other | | 0.06425 | | | 4.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1603375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603375 -12.508216 -12.508216 11.617411 8.7569547 -5.004461 31.099739 -12.508216 0 1603400 -12.508716 -12.508716 0.3204003 0.74352562 0.38840152 -0.17072625 -12.508716 0 1603500 -12.508787 -12.508787 -0.10455411 -0.15062929 -0.1912143 0.028181274 -12.508787 0 1603600 -12.508788 -12.508788 -0.11329543 -0.10035201 -0.11150575 -0.12802855 -12.508788 0 1603700 -12.508788 -12.508788 -0.0068540479 0.021131924 0.021937136 -0.063631204 -12.508788 0 1603800 -12.508788 -12.508788 0.012574848 0.024450242 0.0030727945 0.010201508 -12.508788 0 1603900 -12.508788 -12.508788 -0.0017045929 -0.00079949321 -0.0025391653 -0.0017751202 -12.508788 0 1604000 -12.508788 -12.508788 0.0041785587 0.005070954 0.00083388001 0.006630842 -12.508788 0 1604100 -12.508788 -12.508788 0.00037117037 0.00026147885 0.00023188635 0.0006201459 -12.508788 0 1604200 -12.508788 -12.508788 -6.1181107e-06 8.4679626e-07 5.4568083e-06 -2.4657937e-05 -12.508788 0 1604300 -12.508788 -12.508788 1.8314697e-05 -7.5486529e-06 -2.7877999e-06 6.5280543e-05 -12.508788 0 1604400 -12.508788 -12.508788 -1.6649281e-07 -6.1619325e-08 1.4164528e-08 -4.5202364e-07 -12.508788 0 1604425 -12.508788 -12.508788 4.6979373e-09 4.9691514e-08 4.2272178e-08 -7.786988e-08 -12.508788 0 Loop time of 3.61462 on 1 procs for 1050 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 = -12.5082157204 -12.508787823 -12.508787823 Force two-norm initial, final = 0.109071 3.63757e-10 Force max component initial, final = 0.101781 2.54829e-10 Final line search alpha, max atom move = 1 2.54829e-10 Iterations, force evaluations = 1050 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4236 | 3.4236 | 3.4236 | 0.0 | 94.72 Neigh | 0.010157 | 0.010157 | 0.010157 | 0.0 | 0.28 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 0.69 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.03 Other | | 0.1545 | | | 4.27 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1604425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604425 -12.498886 -12.498886 14.363446 5.6801728 -4.1912265 41.601392 -12.498886 0 1604500 -12.499852 -12.499852 -0.60643117 0.67093645 -1.5104891 -0.97974086 -12.499852 0 1604600 -12.499884 -12.499884 -0.010378721 0.34183905 -0.21178583 -0.16118939 -12.499884 0 1604700 -12.499886 -12.499886 0.20320391 0.29017657 0.12202379 0.19741137 -12.499886 0 1604800 -12.499887 -12.499887 -0.026475804 -0.076992083 0.014494943 -0.016930272 -12.499887 0 1604900 -12.499888 -12.499888 -0.022002059 -0.011728175 -0.031227137 -0.023050865 -12.499888 0 1605000 -12.499888 -12.499888 -0.073852207 -0.062216347 -0.053550216 -0.10579006 -12.499888 0 1605100 -12.499888 -12.499888 -0.016747834 -0.023498611 -0.0082539591 -0.018490931 -12.499888 0 1605200 -12.499888 -12.499888 -0.0081648344 -0.029272407 0.00032425365 0.00445365 -12.499888 0 1605300 -12.499888 -12.499888 0.011715735 0.01300862 0.023444693 -0.0013061077 -12.499888 0 1605400 -12.499888 -12.499888 -0.0044987771 -0.0052257492 -0.0052382309 -0.0030323513 -12.499888 0 1605500 -12.499888 -12.499888 -0.0014887425 -0.0051067503 -0.0021282806 0.0027688035 -12.499888 0 1605600 -12.499888 -12.499888 -0.0014168923 0.00094403057 -0.0033612338 -0.0018334735 -12.499888 0 1605700 -12.499888 -12.499888 0.0013598262 0.0026772829 0.00046776678 0.00093442899 -12.499888 0 1605800 -12.499888 -12.499888 -9.3863132e-05 0.00049112563 -0.00099023953 0.00021752451 -12.499888 0 1605843 -12.499888 -12.499888 -1.5040791e-06 3.3979139e-06 -7.2679459e-06 -6.4220538e-07 -12.499888 0 Loop time of 4.72165 on 1 procs for 1418 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4988857517 -12.4998877113 -12.4998877113 Force two-norm initial, final = 0.141187 2.07623e-07 Force max component initial, final = 0.136202 4.9047e-08 Final line search alpha, max atom move = 0.5 2.45235e-08 Iterations, force evaluations = 1418 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.465 | 4.465 | 4.465 | 0.0 | 94.57 Neigh | 0.071263 | 0.071263 | 0.071263 | 0.0 | 1.51 Comm | 0.034837 | 0.034837 | 0.034837 | 0.0 | 0.74 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.03 Other | | 0.1488 | | | 3.15 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1605843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605843 -12.488636 -12.488636 16.572575 2.9414209 -2.1427405 48.919044 -12.488636 0 1605900 -12.489908 -12.489908 -0.11895393 -0.051079261 -0.010824265 -0.29495828 -12.489908 0 1606000 -12.489951 -12.489951 0.026724208 -0.017637968 0.041242472 0.056568119 -12.489951 0 1606100 -12.489951 -12.489951 0.051085373 0.021573479 0.067059296 0.064623342 -12.489951 0 1606200 -12.489951 -12.489951 0.0076971663 0.006216422 0.0072197112 0.0096553659 -12.489951 0 1606300 -12.489951 -12.489951 8.9783317e-05 -0.00051759738 0.0012508199 -0.00046387259 -12.489951 0 1606400 -12.489951 -12.489951 -1.1383402e-05 -7.031098e-07 -2.119689e-05 -1.2250206e-05 -12.489951 0 1606500 -12.489951 -12.489951 9.9455706e-07 -5.3846826e-06 5.2194694e-06 3.1488844e-06 -12.489951 0 1606549 -12.489951 -12.489951 -5.9610836e-10 3.4484695e-10 -1.8222079e-09 -3.1096414e-10 -12.489951 0 Loop time of 2.30155 on 1 procs for 706 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 = -12.4886362497 -12.4899512386 -12.4899512386 Force two-norm initial, final = 0.164172 4.26637e-10 Force max component initial, final = 0.160237 8.07302e-11 Final line search alpha, max atom move = 0.5 4.03651e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1804 | 2.1804 | 2.1804 | 0.0 | 94.74 Neigh | 0.010633 | 0.010633 | 0.010633 | 0.0 | 0.46 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.03 Other | | 0.09167 | | | 3.98 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 25 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 : 1606549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606549 -12.478546 -12.478546 17.689878 2.0801868 -1.213737 52.203186 -12.478546 0 1606600 -12.479912 -12.479912 0.0053697484 -1.302632 -0.43915843 1.7578996 -12.479912 0 1606700 -12.479966 -12.479966 0.28323073 0.64624362 0.27894929 -0.075500721 -12.479966 0 1606800 -12.479967 -12.479967 -0.0838367 -0.10796374 -0.14534167 0.0017953101 -12.479967 0 1606900 -12.479967 -12.479967 -0.010658501 -0.0044231195 -0.00072496984 -0.026827413 -12.479967 0 1607000 -12.479967 -12.479967 0.0078065208 -0.00048894692 0.0091650746 0.014743435 -12.479967 0 1607100 -12.479967 -12.479967 0.014073055 0.030822871 0.012166099 -0.00076980459 -12.479967 0 1607200 -12.479967 -12.479967 -0.00036706618 0.00076629451 -0.00054909346 -0.0013183996 -12.479967 0 1607300 -12.479967 -12.479967 -1.6542522e-06 -6.7852828e-06 -6.6988256e-05 6.8810783e-05 -12.479967 0 1607302 -12.479967 -12.479967 -3.7162905e-05 6.4066115e-05 0.00059218826 -0.00076774309 -12.479967 0 Loop time of 3.0819 on 1 procs for 753 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 = -12.478545958 -12.4799673325 -12.4799673325 Force two-norm initial, final = 0.174781 3.18904e-06 Force max component initial, final = 0.171086 2.51595e-06 Final line search alpha, max atom move = 1 2.51595e-06 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8129 | 2.8129 | 2.8129 | 0.0 | 91.27 Neigh | 0.034571 | 0.034571 | 0.034571 | 0.0 | 1.12 Comm | 0.034669 | 0.034669 | 0.034669 | 0.0 | 1.12 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.1988 | | | 6.45 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1607302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607302 -12.469281 -12.469281 17.834206 1.5737628 0.22551987 51.703335 -12.469281 0 1607400 -12.47062 -12.47062 -0.13188476 -1.4326851 1.1154599 -0.078429033 -12.47062 0 1607500 -12.470631 -12.470631 -0.10756245 -0.19396006 -0.088480544 -0.040246753 -12.470631 0 1607600 -12.470631 -12.470631 0.012522024 0.029332745 0.0090216999 -0.00078837219 -12.470631 0 1607700 -12.470631 -12.470631 -0.0057484494 -0.004607534 -0.0083212924 -0.0043165218 -12.470631 0 1607800 -12.470631 -12.470631 -0.0052044372 -0.0076173475 -0.0083470826 0.00035111853 -12.470631 0 1607900 -12.470631 -12.470631 -0.0029372037 -0.0075631781 -0.0061571238 0.0049086908 -12.470631 0 1608000 -12.470631 -12.470631 -3.1725658e-05 -0.00044444541 -0.00024153345 0.00059080189 -12.470631 0 1608031 -12.470631 -12.470631 -6.2866997e-06 -7.0960008e-06 -3.3264782e-06 -8.4376201e-06 -12.470631 0 Loop time of 2.02606 on 1 procs for 729 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4692812074 -12.4706312186 -12.4706312186 Force two-norm initial, final = 0.172904 4.60308e-08 Force max component initial, final = 0.169549 2.76689e-08 Final line search alpha, max atom move = 0.5 1.38344e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.87 | 1.87 | 1.87 | 0.0 | 92.30 Neigh | 0.022359 | 0.022359 | 0.022359 | 0.0 | 1.10 Comm | 0.046637 | 0.046637 | 0.046637 | 0.0 | 2.30 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.04 Other | | 0.08621 | | | 4.26 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1608031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608031 -12.461199 -12.461199 14.802313 -1.6070069 -0.3086287 46.322576 -12.461199 0 1608100 -12.462272 -12.462272 0.0027666 -0.031084706 0.084083974 -0.044699468 -12.462272 0 1608200 -12.462295 -12.462295 -0.037983808 0.010363248 0.003286569 -0.12760124 -12.462295 0 1608300 -12.462296 -12.462296 -0.011964116 -0.016918589 -0.017097812 -0.0018759481 -12.462296 0 1608400 -12.462296 -12.462296 0.00054553731 0.004678277 -0.0034518293 0.00041016423 -12.462296 0 1608500 -12.462296 -12.462296 -3.801531e-05 -5.9883127e-05 -2.2912211e-05 -3.1250593e-05 -12.462296 0 1608600 -12.462296 -12.462296 7.4133898e-06 9.8491433e-06 5.7113742e-06 6.6796519e-06 -12.462296 0 1608692 -12.462296 -12.462296 -1.669836e-08 1.0951691e-07 -2.8374039e-07 1.2412839e-07 -12.462296 0 Loop time of 1.38903 on 1 procs for 661 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 = -12.46119879 -12.4622956611 -12.4622956611 Force two-norm initial, final = 0.155017 1.39444e-09 Force max component initial, final = 0.152002 9.31515e-10 Final line search alpha, max atom move = 1 9.31515e-10 Iterations, force evaluations = 661 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 91.89 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 0.80 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 1.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.08496 | | | 6.12 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1608692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608692 -12.454145 -12.454145 12.601021 -2.2743032 -0.28836122 40.365728 -12.454145 0 1608700 -12.454739 -12.454739 -3.6934887 -5.2868971 4.3916475 -10.185217 -12.454739 0 1608800 -12.455006 -12.455006 1.4028781 1.6452202 0.84622221 1.7171919 -12.455006 0 1608900 -12.455013 -12.455013 -0.15968351 0.075651158 -0.15697505 -0.39772663 -12.455013 0 1609000 -12.455014 -12.455014 0.25544153 0.27425437 0.13261222 0.359458 -12.455014 0 1609100 -12.455018 -12.455018 0.034276547 0.019452065 0.052300583 0.031076993 -12.455018 0 1609200 -12.455018 -12.455018 -0.001849222 -0.0051021034 0.0029198847 -0.0033654474 -12.455018 0 1609300 -12.455018 -12.455018 -0.00095490831 0.00041172135 -0.0019130363 -0.00136341 -12.455018 0 1609400 -12.455018 -12.455018 9.3667579e-06 2.6965522e-05 -2.0876889e-06 3.22244e-06 -12.455018 0 1609500 -12.455018 -12.455018 -3.1174174e-06 6.1646808e-06 -1.7269432e-08 -1.5499663e-05 -12.455018 0 1609511 -12.455018 -12.455018 -2.6932361e-06 -2.7500045e-06 -7.473271e-06 2.1435673e-06 -12.455018 0 Loop time of 2.68706 on 1 procs for 819 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 = -12.4541445041 -12.455018123 -12.455018123 Force two-norm initial, final = 0.1353 4.21665e-08 Force max component initial, final = 0.132528 2.45474e-08 Final line search alpha, max atom move = 1 2.45474e-08 Iterations, force evaluations = 819 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5132 | 2.5132 | 2.5132 | 0.0 | 93.53 Neigh | 0.013315 | 0.013315 | 0.013315 | 0.0 | 0.50 Comm | 0.052648 | 0.052648 | 0.052648 | 0.0 | 1.96 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.03 Other | | 0.1069 | | | 3.98 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1609511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609511 -12.448192 -12.448192 10.624513 -2.5750348 -0.20342901 34.652002 -12.448192 0 1609600 -12.448821 -12.448821 -0.17164081 -0.095431707 0.18804526 -0.60753597 -12.448821 0 1609700 -12.448826 -12.448826 0.12755535 0.076789931 0.11387792 0.19199819 -12.448826 0 1609800 -12.448826 -12.448826 -0.031618694 -0.047607699 -0.046274341 -0.00097404187 -12.448826 0 1609900 -12.448826 -12.448826 0.062276638 0.036883837 0.076478482 0.073467596 -12.448826 0 1610000 -12.448826 -12.448826 0.031268174 0.030826439 0.0072272273 0.055750857 -12.448826 0 1610100 -12.448826 -12.448826 0.0011102683 0.00094787933 0.00017269405 0.0022102317 -12.448826 0 1610200 -12.448826 -12.448826 7.0189567e-05 2.287946e-05 8.1775463e-05 0.00010591378 -12.448826 0 1610217 -12.448826 -12.448826 -4.6499063e-08 2.3408074e-07 -2.5277285e-07 -1.2080507e-07 -12.448826 0 Loop time of 2.37136 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4481919442 -12.4488264629 -12.4488264629 Force two-norm initial, final = 0.116297 8.15938e-08 Force max component initial, final = 0.113827 1.55349e-08 Final line search alpha, max atom move = 0.5 7.76746e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2824 | 2.2824 | 2.2824 | 0.0 | 96.25 Neigh | 0.013914 | 0.013914 | 0.013914 | 0.0 | 0.59 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.77 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.03 Other | | 0.05596 | | | 2.36 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1610217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610217 -12.443245 -12.443245 9.3822148 -1.9770694 0.20053753 29.923176 -12.443245 0 1610300 -12.443703 -12.443703 0.37295756 1.6123582 1.4337919 -1.9272775 -12.443703 0 1610400 -12.443709 -12.443709 0.0059422461 0.017419612 0.00043283178 -2.5705701e-05 -12.443709 0 1610500 -12.44371 -12.44371 -0.0024437721 0.002209251 -0.0092934513 -0.00024711608 -12.44371 0 1610600 -12.44371 -12.44371 0.0040017063 0.00653753 -0.018436933 0.023904522 -12.44371 0 1610700 -12.44371 -12.44371 0.00075668795 0.00091743081 0.00059630863 0.0007563244 -12.44371 0 1610718 -12.44371 -12.44371 -3.8376448e-05 0.00014583412 -9.5277852e-05 -0.00016568561 -12.44371 0 Loop time of 2.09595 on 1 procs for 501 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 = -12.4432449764 -12.4437095438 -12.4437095438 Force two-norm initial, final = 0.1003 8.00831e-07 Force max component initial, final = 0.0983362 5.44491e-07 Final line search alpha, max atom move = 1 5.44491e-07 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9067 | 1.9067 | 1.9067 | 0.0 | 90.97 Neigh | 0.074215 | 0.074215 | 0.074215 | 0.0 | 3.54 Comm | 0.029715 | 0.029715 | 0.029715 | 0.0 | 1.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.03 Other | | 0.08466 | | | 4.04 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1610718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610718 -12.43929 -12.43929 7.5211002 -1.8136489 0.18775674 24.189193 -12.43929 0 1610800 -12.439594 -12.439594 0.003337986 0.18016179 -0.18974954 0.019601703 -12.439594 0 1610900 -12.439597 -12.439597 -0.017156182 -0.0026568937 -0.056396412 0.0075847604 -12.439597 0 1611000 -12.439597 -12.439597 -0.047603778 -0.03886053 -0.02500038 -0.078950423 -12.439597 0 1611100 -12.439597 -12.439597 0.0028189276 0.0051243792 0.0046732021 -0.0013407983 -12.439597 0 1611200 -12.439597 -12.439597 0.003465588 -0.0015665709 -0.0020159098 0.013979245 -12.439597 0 1611300 -12.439597 -12.439597 -0.00049266841 -0.00048749641 -0.00051545917 -0.00047504965 -12.439597 0 1611330 -12.439597 -12.439597 -0.00040217134 -0.0004635817 -0.00042207234 -0.00032085996 -12.439597 0 Loop time of 2.40324 on 1 procs for 612 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 = -12.4392899345 -12.439597312 -12.439597312 Force two-norm initial, final = 0.0811351 2.32167e-06 Force max component initial, final = 0.0795238 1.5246e-06 Final line search alpha, max atom move = 1 1.5246e-06 Iterations, force evaluations = 612 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2619 | 2.2619 | 2.2619 | 0.0 | 94.12 Neigh | 0.0078931 | 0.0078931 | 0.0078931 | 0.0 | 0.33 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 1.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.03 Other | | 0.1022 | | | 4.25 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1611330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611330 -12.436252 -12.436252 5.75417 -1.5185218 0.15306708 18.627965 -12.436252 0 1611400 -12.436435 -12.436435 -0.16809862 -0.702345 0.64444996 -0.44640082 -12.436435 0 1611500 -12.436437 -12.436437 0.045786466 0.042102048 0.038619319 0.05663803 -12.436437 0 1611600 -12.436437 -12.436437 0.004746227 0.0054351215 0.0069913886 0.0018121708 -12.436437 0 1611700 -12.436437 -12.436437 0.00015169985 -0.00020134772 0.00025285766 0.00040358961 -12.436437 0 1611787 -12.436437 -12.436437 -0.00076116498 -0.00012730914 -0.000814814 -0.0013413718 -12.436437 0 Loop time of 1.00691 on 1 procs for 457 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 = -12.4362522133 -12.4364371105 -12.4364371105 Force two-norm initial, final = 0.0625164 5.18396e-06 Force max component initial, final = 0.0612606 4.4113e-06 Final line search alpha, max atom move = 1 4.4113e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94567 | 0.94567 | 0.94567 | 0.0 | 93.92 Neigh | 0.0053079 | 0.0053079 | 0.0053079 | 0.0 | 0.53 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 2.25 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.04 Other | | 0.03279 | | | 3.26 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1611787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611787 -12.434086 -12.434086 4.0800607 -1.1381429 0.10731177 13.271013 -12.434086 0 1611800 -12.434162 -12.434162 0.55204268 -0.29384104 1.4422201 0.50774902 -12.434162 0 1611900 -12.434182 -12.434182 0.0019283168 0.037190181 -0.01964815 -0.011757081 -12.434182 0 1612000 -12.434182 -12.434182 0.015236583 0.032342395 -0.030259504 0.043626859 -12.434182 0 1612100 -12.434182 -12.434182 -0.018547383 -0.033372576 -0.021701907 -0.00056766515 -12.434182 0 1612200 -12.434182 -12.434182 0.0062856717 0.0034199727 0.0081254494 0.0073115931 -12.434182 0 1612300 -12.434182 -12.434182 -5.1147076e-06 1.064479e-05 -4.4372787e-05 1.8383874e-05 -12.434182 0 1612375 -12.434182 -12.434182 -5.8492511e-06 2.0020064e-05 8.7357364e-06 -4.6303554e-05 -12.434182 0 Loop time of 1.24638 on 1 procs for 588 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 = -12.434086453 -12.4341817846 -12.4341817846 Force two-norm initial, final = 0.0445559 1.69336e-07 Force max component initial, final = 0.0436546 1.52315e-07 Final line search alpha, max atom move = 1 1.52315e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 93.94 Neigh | 0.0028784 | 0.0028784 | 0.0028784 | 0.0 | 0.23 Comm | 0.029223 | 0.029223 | 0.029223 | 0.0 | 2.34 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.04274 | | | 3.43 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1612375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612375 -12.432758 -12.432758 2.4887793 -0.71000724 0.057774355 8.1185707 -12.432758 0 1612400 -12.432791 -12.432791 0.050659277 -0.053126278 0.52801015 -0.32290604 -12.432791 0 1612500 -12.432794 -12.432794 0.068757319 -0.0050519446 0.07703488 0.13428902 -12.432794 0 1612600 -12.432794 -12.432794 0.040607753 0.047078239 0.062427176 0.012317844 -12.432794 0 1612700 -12.432795 -12.432795 0.074511309 0.064794566 -0.0073758795 0.16611524 -12.432795 0 1612800 -12.432795 -12.432795 -0.0067132557 -0.002855882 -0.010877936 -0.0064059493 -12.432795 0 1612900 -12.432795 -12.432795 0.00049454164 0.00050622017 0.00039861998 0.00057878477 -12.432795 0 1613000 -12.432795 -12.432795 -2.6934447e-06 3.1908848e-06 4.7731277e-06 -1.6044347e-05 -12.432795 0 1613079 -12.432795 -12.432795 -7.8895616e-09 5.9799683e-07 -6.7247021e-07 5.08047e-08 -12.432795 0 Loop time of 2.16873 on 1 procs for 704 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4327584748 -12.4327947426 -12.4327947426 Force two-norm initial, final = 0.0272619 3.59524e-09 Force max component initial, final = 0.0267108 2.21271e-09 Final line search alpha, max atom move = 0.5 1.10636e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0506 | 2.0506 | 2.0506 | 0.0 | 94.55 Neigh | 0.0034361 | 0.0034361 | 0.0034361 | 0.0 | 0.16 Comm | 0.040599 | 0.040599 | 0.040599 | 0.0 | 1.87 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.07321 | | | 3.38 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1613079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613079 -12.432247 -12.432247 0.9632561 -0.26218522 0.005712105 3.1462414 -12.432247 0 1613100 -12.432252 -12.432252 -0.10850776 -0.149576 -0.047916182 -0.1280311 -12.432252 0 1613200 -12.432252 -12.432252 -0.017895978 -0.017607205 -0.023752553 -0.012328177 -12.432252 0 1613300 -12.432252 -12.432252 -0.0051589922 -0.0069647853 -0.0058204753 -0.0026917161 -12.432252 0 1613400 -12.432252 -12.432252 -0.0031672749 -0.0054316024 -0.0042009474 0.00013072517 -12.432252 0 1613500 -12.432252 -12.432252 -0.00071448465 -0.0003210476 -0.00099997296 -0.0008224334 -12.432252 0 1613600 -12.432252 -12.432252 -1.706519e-05 -0.00026992465 0.00022223619 -3.5071052e-06 -12.432252 0 1613650 -12.432252 -12.432252 0.00033386495 0.0012379585 0.00027176419 -0.00050812786 -12.432252 0 Loop time of 2.27753 on 1 procs for 571 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 = -12.4322468414 -12.4322523849 -12.4322523849 Force two-norm initial, final = 0.0105615 4.52039e-06 Force max component initial, final = 0.0103526 4.07365e-06 Final line search alpha, max atom move = 1 4.07365e-06 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1764 | 2.1764 | 2.1764 | 0.0 | 95.56 Neigh | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.06 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 0.65 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.08422 | | | 3.70 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: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1613650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613650 -12.432544 -12.432544 -0.51197289 0.18401177 -0.045882667 -1.6740478 -12.432544 0 1613700 -12.432545 -12.432545 0.09758387 0.13419637 0.076255164 0.082300071 -12.432545 0 1613800 -12.432545 -12.432545 0.00094023835 0.0099172217 -0.0038911865 -0.0032053201 -12.432545 0 1613900 -12.432545 -12.432545 -0.0050377217 -0.0078110649 -0.0028550613 -0.004447039 -12.432545 0 1614000 -12.432545 -12.432545 0.0016543184 0.0044480572 0.003273831 -0.0027589331 -12.432545 0 1614100 -12.432545 -12.432545 -0.0001340427 0.0016163999 0.00098675225 -0.0030052803 -12.432545 0 1614200 -12.432545 -12.432545 -3.2344348e-05 -6.4131778e-05 -7.8362445e-05 4.5461181e-05 -12.432545 0 1614300 -12.432545 -12.432545 5.7852871e-05 8.2211494e-05 7.4720059e-05 1.6627061e-05 -12.432545 0 1614314 -12.432545 -12.432545 4.0024838e-06 -4.2214434e-06 -1.1592306e-06 1.7388125e-05 -12.432545 0 Loop time of 1.77745 on 1 procs for 664 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 = -12.4325435704 -12.432545166 -12.432545166 Force two-norm initial, final = 0.00563527 6.13016e-08 Force max component initial, final = 0.00550863 5.72175e-08 Final line search alpha, max atom move = 1 5.72175e-08 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.647 | 1.647 | 1.647 | 0.0 | 92.66 Neigh | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.05 Comm | 0.032331 | 0.032331 | 0.032331 | 0.0 | 1.82 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.09632 | | | 5.42 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1614314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614314 -12.433654 -12.433654 -1.9542546 0.60508636 -0.096518412 -6.3713317 -12.433654 0 1614400 -12.433678 -12.433678 -0.016189133 -0.015570408 -0.014138671 -0.018858321 -12.433678 0 1614500 -12.433678 -12.433678 -0.0036750942 -0.0015295915 -0.0042016201 -0.0052940708 -12.433678 0 1614600 -12.433678 -12.433678 0.0014504934 -0.0044309007 0.0035083495 0.0052740314 -12.433678 0 1614669 -12.433678 -12.433678 -5.6795057e-06 -6.6388654e-06 -3.0854777e-06 -7.3141739e-06 -12.433678 0 Loop time of 1.08973 on 1 procs for 355 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4336543421 -12.4336779229 -12.4336779229 Force two-norm initial, final = 0.0214112 6.69354e-07 Force max component initial, final = 0.020965 1.5215e-07 Final line search alpha, max atom move = 0.5 7.60752e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 96.17 Neigh | 0.0020871 | 0.0020871 | 0.0020871 | 0.0 | 0.19 Comm | 0.0091362 | 0.0091362 | 0.0091362 | 0.0 | 0.84 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.04 Other | | 0.03005 | | | 2.76 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1614669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614669 -12.435598 -12.435598 -3.3777656 0.98593389 -0.14392046 -10.97531 -12.435598 0 1614700 -12.435665 -12.435665 0.38558316 0.71630498 0.2651328 0.17531169 -12.435665 0 1614800 -12.435668 -12.435668 -0.032448388 -0.25746588 -0.10896627 0.26908698 -12.435668 0 1614900 -12.435669 -12.435669 0.017845126 0.11778272 0.10885543 -0.17310277 -12.435669 0 1615000 -12.435669 -12.435669 -0.057297978 -0.045715422 -0.057870506 -0.068308006 -12.435669 0 1615100 -12.43567 -12.43567 0.018688224 0.034477227 0.0167152 0.0048722443 -12.43567 0 1615200 -12.43567 -12.43567 -0.013120755 -0.024439193 -0.0087968113 -0.0061262606 -12.43567 0 1615300 -12.43567 -12.43567 -0.001301356 -0.0055081147 0.0031213335 -0.0015172867 -12.43567 0 1615400 -12.43567 -12.43567 -0.000544496 -0.0003552228 0.00015171211 -0.0014299773 -12.43567 0 1615412 -12.43567 -12.43567 -0.00062551506 -0.00024687788 -0.0013408028 -0.00028886445 -12.43567 0 Loop time of 3.09137 on 1 procs for 743 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 = -12.435598319 -12.4356696896 -12.4356696896 Force two-norm initial, final = 0.0368647 5.96443e-06 Force max component initial, final = 0.0361112 4.41088e-06 Final line search alpha, max atom move = 1 4.41088e-06 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9332 | 2.9332 | 2.9332 | 0.0 | 94.88 Neigh | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 0.11 Comm | 0.047313 | 0.047313 | 0.047313 | 0.0 | 1.53 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.03 Other | | 0.1065 | | | 3.45 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1615412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615412 -12.438408 -12.438408 -4.7965245 1.3053474 -0.18739669 -15.507524 -12.438408 0 1615500 -12.438552 -12.438552 0.095393298 0.2501475 0.32042161 -0.28438921 -12.438552 0 1615600 -12.438553 -12.438553 0.0024692705 0.1142327 -0.10894388 0.0021189861 -12.438553 0 1615700 -12.438553 -12.438553 0.008165136 0.016271467 -0.0059423742 0.014166316 -12.438553 0 1615800 -12.438553 -12.438553 0.0026720416 -0.03387947 0.0076034084 0.034292186 -12.438553 0 1615900 -12.438553 -12.438553 -0.00032831544 0.0016523248 0.00081246293 -0.0034497341 -12.438553 0 1616000 -12.438553 -12.438553 -1.204621e-06 -7.099832e-06 -5.4701457e-05 5.8187426e-05 -12.438553 0 1616100 -12.438553 -12.438553 3.3989634e-07 -1.2937156e-07 2.2960829e-06 -1.1470223e-06 -12.438553 0 1616118 -12.438553 -12.438553 -6.7672622e-10 9.2245235e-08 4.7886558e-09 -9.906407e-08 -12.438553 0 Loop time of 2.66716 on 1 procs for 706 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4384075316 -12.4385528816 -12.4385528816 Force two-norm initial, final = 0.0520608 3.99984e-09 Force max component initial, final = 0.0510148 1.0203e-09 Final line search alpha, max atom move = 0.5 5.10151e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5494 | 2.5494 | 2.5494 | 0.0 | 95.59 Neigh | 0.0054533 | 0.0054533 | 0.0054533 | 0.0 | 0.20 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.67 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.09344 | | | 3.50 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1616118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616118 -12.442125 -12.442125 -6.217875 1.5413645 -0.21889836 -19.976091 -12.442125 0 1616200 -12.442369 -12.442369 0.065570226 0.32145298 0.09049077 -0.21523308 -12.442369 0 1616300 -12.44237 -12.44237 -0.046300083 -0.012224435 -0.14491215 0.018236335 -12.44237 0 1616400 -12.442371 -12.442371 -0.13131371 -0.23424704 0.0079708754 -0.16766497 -12.442371 0 1616500 -12.442371 -12.442371 -0.026403984 0.15168518 -0.076923488 -0.15397365 -12.442371 0 1616600 -12.442371 -12.442371 0.026364164 0.03614809 0.025113148 0.017831253 -12.442371 0 1616700 -12.442371 -12.442371 -0.0047520057 -0.0055869832 0.0041199907 -0.012789025 -12.442371 0 1616800 -12.442371 -12.442371 -0.00064334635 -0.00055442637 -0.0013666081 -9.0045474e-06 -12.442371 0 1616835 -12.442371 -12.442371 -0.00027925467 -0.00026992891 -0.00027388493 -0.00029395017 -12.442371 0 Loop time of 1.59569 on 1 procs for 717 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 = -12.4421249865 -12.4423713523 -12.4423713523 Force two-norm initial, final = 0.0670223 2.31617e-06 Force max component initial, final = 0.0656996 9.66773e-07 Final line search alpha, max atom move = 1 9.66773e-07 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 93.18 Neigh | 0.010651 | 0.010651 | 0.010651 | 0.0 | 0.67 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 1.12 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.05 Other | | 0.0795 | | | 4.98 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1616835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616835 -12.446818 -12.446818 -6.9801374 2.5475654 -0.12623908 -23.361739 -12.446818 0 1616900 -12.447163 -12.447163 -0.11044137 -0.38001426 -0.3179833 0.36667347 -12.447163 0 1617000 -12.447175 -12.447175 -0.084965978 -0.10711125 -0.0026034843 -0.1451832 -12.447175 0 1617100 -12.447176 -12.447176 -0.34695598 -0.045668976 -0.11327172 -0.88192724 -12.447176 0 1617200 -12.447176 -12.447176 -3.4988085e-05 0.00076046316 0.0012588143 -0.0021242417 -12.447176 0 1617300 -12.447176 -12.447176 -0.00065219509 -0.00013398583 0.0080921177 -0.0099147171 -12.447176 0 1617400 -12.447176 -12.447176 -0.0052778837 -0.0047312039 -0.0032024009 -0.0079000461 -12.447176 0 1617500 -12.447176 -12.447176 -0.0032492686 0.0026966717 -0.00202782 -0.010416657 -12.447176 0 1617600 -12.447176 -12.447176 -0.0013340207 0.00066067171 -0.00058049081 -0.004082243 -12.447176 0 1617700 -12.447176 -12.447176 -0.00042308312 0.00051068481 -0.00010048468 -0.0016794495 -12.447176 0 1617787 -12.447176 -12.447176 0.0001147792 9.637332e-05 2.8236078e-05 0.00021972819 -12.447176 0 Loop time of 2.5036 on 1 procs for 952 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.446817655 -12.4471762827 -12.4471762827 Force two-norm initial, final = 0.0786822 8.10091e-07 Force max component initial, final = 0.0768114 7.22447e-07 Final line search alpha, max atom move = 1 7.22447e-07 Iterations, force evaluations = 952 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3538 | 2.3538 | 2.3538 | 0.0 | 94.02 Neigh | 0.01513 | 0.01513 | 0.01513 | 0.0 | 0.60 Comm | 0.05936 | 0.05936 | 0.05936 | 0.0 | 2.37 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.07416 | | | 2.96 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1617787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617787 -12.45255 -12.45255 -8.4357302 2.5144798 -0.12002685 -27.701644 -12.45255 0 1617800 -12.452945 -12.452945 1.3014727 1.8171741 1.6708909 0.41635306 -12.452945 0 1617900 -12.453052 -12.453052 0.16679797 0.69472796 0.15752985 -0.35186391 -12.453052 0 1618000 -12.453061 -12.453061 0.034876412 0.1682521 -0.1148391 0.051216242 -12.453061 0 1618100 -12.453061 -12.453061 0.0024958668 -0.017377282 -0.031563368 0.05642825 -12.453061 0 1618200 -12.453061 -12.453061 -0.00052253593 -0.0018245365 -0.00059756634 0.00085449509 -12.453061 0 1618300 -12.453061 -12.453061 2.1163537e-05 5.0399406e-05 3.1868195e-05 -1.877699e-05 -12.453061 0 1618400 -12.453061 -12.453061 4.1827731e-07 -3.8775634e-07 -5.3436416e-08 1.6960247e-06 -12.453061 0 1618493 -12.453061 -12.453061 1.1935166e-10 8.9102662e-12 4.1725525e-10 -6.8110543e-11 -12.453061 0 Loop time of 1.4599 on 1 procs for 706 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4525497359 -12.4530614138 -12.4530614138 Force two-norm initial, final = 0.0931108 5.80865e-11 Force max component initial, final = 0.0910469 1.21929e-11 Final line search alpha, max atom move = 0.5 6.09645e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 91.99 Neigh | 0.045034 | 0.045034 | 0.045034 | 0.0 | 3.08 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 1.23 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.05315 | | | 3.64 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1618493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618493 -12.459329 -12.459329 -9.821472 2.3497952 -0.11456419 -31.699647 -12.459329 0 1618500 -12.459785 -12.459785 -0.90529341 -1.333734 -1.4348562 0.05270997 -12.459785 0 1618600 -12.460004 -12.460004 0.42814723 0.98234567 -0.030497945 0.33259395 -12.460004 0 1618700 -12.460008 -12.460008 -0.15084951 0.017912224 -0.55436039 0.083899634 -12.460008 0 1618800 -12.460011 -12.460011 0.072046332 0.2552078 -0.27808349 0.23901468 -12.460011 0 1618900 -12.460013 -12.460013 -0.0047484316 0.083114675 0.0348132 -0.13217317 -12.460013 0 1619000 -12.460013 -12.460013 0.051504867 0.086729812 0.090000609 -0.022215818 -12.460013 0 1619100 -12.460013 -12.460013 0.043668565 0.085242998 0.093986725 -0.048224026 -12.460013 0 1619200 -12.460013 -12.460013 0.0075031109 0.021838972 0.029480907 -0.028810546 -12.460013 0 1619300 -12.460013 -12.460013 -0.00073659155 0.0052364229 -0.00052566396 -0.0069205336 -12.460013 0 1619400 -12.460013 -12.460013 -0.0022320789 -0.0033270632 -0.0030276996 -0.0003414738 -12.460013 0 1619500 -12.460013 -12.460013 0.00025066552 0.00037688217 0.00049416575 -0.00011905136 -12.460013 0 1619600 -12.460013 -12.460013 5.4673193e-05 3.7475961e-05 1.4602314e-05 0.0001119413 -12.460013 0 1619700 -12.460013 -12.460013 4.3730054e-06 9.8179039e-06 -1.417471e-05 1.7475822e-05 -12.460013 0 1619732 -12.460013 -12.460013 -2.8564134e-07 -1.6985926e-06 1.7352527e-07 6.6814327e-07 -12.460013 0 Loop time of 3.66862 on 1 procs for 1239 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 = -12.4593288476 -12.4600133438 -12.4600133438 Force two-norm initial, final = 0.106392 7.67187e-09 Force max component initial, final = 0.104144 5.5773e-09 Final line search alpha, max atom move = 1 5.5773e-09 Iterations, force evaluations = 1239 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4552 | 3.4552 | 3.4552 | 0.0 | 94.18 Neigh | 0.036844 | 0.036844 | 0.036844 | 0.0 | 1.00 Comm | 0.061325 | 0.061325 | 0.061325 | 0.0 | 1.67 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.1137 | | | 3.10 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1619732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619732 -12.467229 -12.467229 -11.52443 1.5616925 0.15224064 -36.287223 -12.467229 0 1619800 -12.468103 -12.468103 -0.42609586 1.8524595 -2.9122985 -0.21844859 -12.468103 0 1619900 -12.468117 -12.468117 -0.15032217 -0.032772128 -0.12489159 -0.29330279 -12.468117 0 1620000 -12.468117 -12.468117 -0.10867642 -0.10134212 0.0058676193 -0.23055476 -12.468117 0 1620100 -12.468118 -12.468118 0.011628549 0.017395458 0.024530181 -0.007039993 -12.468118 0 1620200 -12.468118 -12.468118 -0.0025372724 -0.0020597779 -0.0037189409 -0.0018330984 -12.468118 0 1620300 -12.468118 -12.468118 -0.00082405931 -0.00049357961 -0.00036879445 -0.0016098039 -12.468118 0 1620399 -12.468118 -12.468118 -6.1509717e-05 0.00025445893 -0.00051700185 7.8013778e-05 -12.468118 0 Loop time of 2.24598 on 1 procs for 667 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 = -12.4672285343 -12.4681183637 -12.4681183637 Force two-norm initial, final = 0.121466 1.98009e-06 Force max component initial, final = 0.119157 1.69687e-06 Final line search alpha, max atom move = 1 1.69687e-06 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.148 | 2.148 | 2.148 | 0.0 | 95.64 Neigh | 0.010865 | 0.010865 | 0.010865 | 0.0 | 0.48 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 0.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.03 Other | | 0.06899 | | | 3.07 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1620399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620399 -12.476231 -12.476231 -14.074657 -1.7861127 0.071565231 -40.509424 -12.476231 0 1620400 -12.476274 -12.476274 5.3348043 8.4117312 8.9542234 -1.3615418 -12.476274 0 1620500 -12.477333 -12.477333 -0.24194127 0.033356473 -0.50014602 -0.25903426 -12.477333 0 1620600 -12.477338 -12.477338 0.044965706 0.11780655 -0.043776558 0.060867125 -12.477338 0 1620700 -12.477338 -12.477338 0.016135828 0.021064648 -0.0019638402 0.029306677 -12.477338 0 1620800 -12.477338 -12.477338 -0.0037850489 0.0042780315 -0.013300459 -0.0023327188 -12.477338 0 1620900 -12.477338 -12.477338 -0.00026661444 0.00011499477 -0.00043572389 -0.0004791142 -12.477338 0 1621000 -12.477338 -12.477338 0.00030010292 0.0007210496 -5.8957015e-05 0.00023821617 -12.477338 0 1621100 -12.477338 -12.477338 0.00012177885 0.00038178955 -0.00018582336 0.00016937035 -12.477338 0 1621115 -12.477338 -12.477338 1.7985912e-05 -1.4070263e-05 4.3166651e-05 2.4861348e-05 -12.477338 0 Loop time of 2.21337 on 1 procs for 716 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4762312941 -12.4773381033 -12.4773381033 Force two-norm initial, final = 0.135509 2.08048e-07 Force max component initial, final = 0.132949 1.41589e-07 Final line search alpha, max atom move = 0.5 7.07945e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0099 | 2.0099 | 2.0099 | 0.0 | 90.81 Neigh | 0.087145 | 0.087145 | 0.087145 | 0.0 | 3.94 Comm | 0.051708 | 0.051708 | 0.051708 | 0.0 | 2.34 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.04 Other | | 0.0637 | | | 2.88 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1621115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621115 -12.48615 -12.48615 -14.255073 -2.0556905 0.6345807 -41.344111 -12.48615 0 1621200 -12.487315 -12.487315 0.59176194 0.3171627 0.28200852 1.1761146 -12.487315 0 1621300 -12.487351 -12.487351 0.045537165 -0.00089217728 0.05418063 0.083323042 -12.487351 0 1621400 -12.487351 -12.487351 -0.01280146 -0.037068426 -0.032151621 0.030815667 -12.487351 0 1621500 -12.487351 -12.487351 -0.033993802 -0.041904812 0.016305094 -0.076381688 -12.487351 0 1621600 -12.487351 -12.487351 0.02223375 0.026713984 0.0080732115 0.031914054 -12.487351 0 1621700 -12.487351 -12.487351 -0.0025237977 -0.0031517414 -0.0016005635 -0.002819088 -12.487351 0 1621800 -12.487351 -12.487351 0.00043068327 0.00059765716 0.00033182346 0.00036256919 -12.487351 0 1621900 -12.487351 -12.487351 5.6875167e-05 0.00010514283 1.4067951e-05 5.1414721e-05 -12.487351 0 1622000 -12.487351 -12.487351 3.7794319e-08 2.0631156e-08 5.7147717e-08 3.5604084e-08 -12.487351 0 1622100 -12.487351 -12.487351 1.4007725e-08 4.8010466e-09 2.3081855e-08 1.4140273e-08 -12.487351 0 1622200 -12.487351 -12.487351 2.5643363e-10 1.3427326e-09 -2.4022256e-09 1.8287939e-09 -12.487351 0 1622270 -12.487351 -12.487351 3.4055799e-11 9.7237506e-11 6.2062338e-12 -1.2763417e-12 -12.487351 0 Loop time of 3.04484 on 1 procs for 1155 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 = -12.486149511 -12.4873513963 -12.4873513963 Force two-norm initial, final = 0.138437 6.23465e-13 Force max component initial, final = 0.135604 3.187e-13 Final line search alpha, max atom move = 1 3.187e-13 Iterations, force evaluations = 1155 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8923 | 2.8923 | 2.8923 | 0.0 | 94.99 Neigh | 0.019079 | 0.019079 | 0.019079 | 0.0 | 0.63 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 0.94 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.04 Other | | 0.1036 | | | 3.40 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1622270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622270 -12.496364 -12.496364 -13.689485 -2.0642054 1.6274332 -40.631683 -12.496364 0 1622300 -12.497417 -12.497417 4.9842412 8.4144634 8.8831771 -2.3449169 -12.497417 0 1622400 -12.497546 -12.497546 -0.0037495316 0.69955545 -1.3383201 0.62751609 -12.497546 0 1622500 -12.497548 -12.497548 0.012055513 -0.047401391 0.068456821 0.015111108 -12.497548 0 1622600 -12.497548 -12.497548 0.031609151 0.071348149 -0.018929251 0.042408556 -12.497548 0 1622700 -12.497548 -12.497548 0.021777911 -0.055730274 0.044314129 0.076749879 -12.497548 0 1622800 -12.497548 -12.497548 -0.00069164641 0.00048070786 -0.0039329373 0.0013772902 -12.497548 0 1622900 -12.497548 -12.497548 -0.0016534739 -0.0055989509 -0.00090482233 0.0015433516 -12.497548 0 1622976 -12.497548 -12.497548 -9.5913613e-08 1.2453565e-06 -1.769476e-06 2.3637864e-07 -12.497548 0 Loop time of 2.19131 on 1 procs for 706 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4963643776 -12.4975484772 -12.4975484772 Force two-norm initial, final = 0.136156 1.40717e-07 Force max component initial, final = 0.133185 2.65326e-08 Final line search alpha, max atom move = 0.5 1.32663e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0488 | 2.0488 | 2.0488 | 0.0 | 93.50 Neigh | 0.023404 | 0.023404 | 0.023404 | 0.0 | 1.07 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 1.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.03 Other | | 0.08418 | | | 3.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1622976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622976 -12.506043 -12.506043 -13.042481 -4.7125157 2.6870395 -37.101966 -12.506043 0 1623000 -12.506936 -12.506936 -2.8093828 -2.6403723 -0.83260358 -4.9551724 -12.506936 0 1623100 -12.507034 -12.507034 0.3444515 -0.20621584 0.51251004 0.72706031 -12.507034 0 1623200 -12.507037 -12.507037 0.10529835 0.18250831 0.0060122824 0.12737447 -12.507037 0 1623300 -12.507037 -12.507037 0.057285581 0.096563039 -0.0057166956 0.0810104 -12.507037 0 1623400 -12.507037 -12.507037 -0.00035088355 0.022917978 -0.0175826 -0.0063880288 -12.507037 0 1623500 -12.507037 -12.507037 0.0045875756 0.02848552 -0.0254117 0.010688907 -12.507037 0 1623600 -12.507037 -12.507037 -0.0014676197 0.0024220161 -0.003309939 -0.0035149363 -12.507037 0 1623687 -12.507037 -12.507037 1.7505336e-07 -4.76465e-05 5.4731172e-05 -6.5595117e-06 -12.507037 0 Loop time of 2.00521 on 1 procs for 711 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5060427027 -12.5070370124 -12.5070370124 Force two-norm initial, final = 0.125359 6.95701e-07 Force max component initial, final = 0.121545 1.792e-07 Final line search alpha, max atom move = 0.5 8.96001e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8616 | 1.8616 | 1.8616 | 0.0 | 92.84 Neigh | 0.051023 | 0.051023 | 0.051023 | 0.0 | 2.54 Comm | 0.035947 | 0.035947 | 0.035947 | 0.0 | 1.79 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.04 Other | | 0.05565 | | | 2.78 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 58 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 : 1623687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623687 -12.513957 -12.513957 -10.539489 -6.6760335 4.4131876 -29.35562 -12.513957 0 1623700 -12.514476 -12.514476 -5.8765914 -8.4205297 -3.1262032 -6.0830414 -12.514476 0 1623800 -12.51461 -12.51461 -0.092019038 -0.21769215 0.07860912 -0.13697408 -12.51461 0 1623900 -12.514611 -12.514611 0.05875398 0.040260486 0.047446345 0.08855511 -12.514611 0 1624000 -12.514611 -12.514611 -0.083096181 -0.096032315 -0.08550528 -0.067750948 -12.514611 0 1624100 -12.514611 -12.514611 0.0002209819 0.0022145466 -0.00056056864 -0.00099103227 -12.514611 0 1624200 -12.514611 -12.514611 -0.0017891392 0.00069342845 -0.0022193313 -0.0038415148 -12.514611 0 1624262 -12.514611 -12.514611 0.00034955902 0.00096226074 0.00023045446 -0.00014403814 -12.514611 0 Loop time of 1.39128 on 1 procs for 575 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 = -12.5139566776 -12.5146114175 -12.5146114175 Force two-norm initial, final = 0.101635 4.55786e-06 Force max component initial, final = 0.0961189 3.14939e-06 Final line search alpha, max atom move = 1 3.14939e-06 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 94.04 Neigh | 0.021783 | 0.021783 | 0.021783 | 0.0 | 1.57 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 1.13 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.04 Other | | 0.04469 | | | 3.21 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1624262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624262 -12.518908 -12.518908 -6.5244245 -8.3558392 6.505631 -17.723065 -12.518908 0 1624300 -12.519117 -12.519117 -0.96651186 -1.3825877 -0.88119002 -0.63575788 -12.519117 0 1624400 -12.51913 -12.51913 0.03649893 0.063917565 0.011571169 0.034008055 -12.51913 0 1624500 -12.51913 -12.51913 0.014793927 0.016953699 -0.0016742472 0.029102328 -12.51913 0 1624600 -12.51913 -12.51913 0.019713733 0.032044152 0.030791436 -0.0036943882 -12.51913 0 1624700 -12.51913 -12.51913 0.0020090589 -0.0031666665 0.00010819455 0.0090856487 -12.51913 0 1624800 -12.51913 -12.51913 8.8347934e-05 8.7204947e-05 7.0868651e-05 0.0001069702 -12.51913 0 1624896 -12.51913 -12.51913 1.7146581e-06 -2.3903588e-06 -2.3176771e-06 9.8520103e-06 -12.51913 0 Loop time of 1.53577 on 1 procs for 634 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 = -12.5189077758 -12.5191304817 -12.5191304817 Force two-norm initial, final = 0.0686802 3.42954e-08 Force max component initial, final = 0.0580062 3.22469e-08 Final line search alpha, max atom move = 1 3.22469e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4479 | 1.4479 | 1.4479 | 0.0 | 94.28 Neigh | 0.0092432 | 0.0092432 | 0.0092432 | 0.0 | 0.60 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 1.05 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Other | | 0.06171 | | | 4.02 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1624896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624896 -12.520119 -12.520119 -1.5539979 -9.2296178 8.4376577 -3.8700336 -12.520119 0 1624900 -12.520127 -12.520127 2.5256716 1.7716221 3.6032934 2.2020993 -12.520127 0 1625000 -12.520135 -12.520135 -0.022005071 -0.019794626 -0.019744054 -0.026476533 -12.520135 0 1625100 -12.520135 -12.520135 -0.02330966 -0.0016052083 -0.069088766 0.00076499567 -12.520135 0 1625200 -12.520135 -12.520135 -0.019508599 0.017788763 -0.037820625 -0.038493934 -12.520135 0 1625300 -12.520136 -12.520136 0.00017224402 -0.0045333311 -0.001101193 0.0061512562 -12.520136 0 1625400 -12.520136 -12.520136 -6.4385641e-05 -2.0788627e-05 -9.6623047e-05 -7.5745248e-05 -12.520136 0 1625500 -12.520136 -12.520136 4.4591431e-07 3.2908255e-06 -8.5487528e-07 -1.0982073e-06 -12.520136 0 1625573 -12.520136 -12.520136 7.3381745e-08 2.1459768e-07 1.1639211e-07 -1.1084455e-07 -12.520136 0 Loop time of 2.31828 on 1 procs for 677 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 = -12.5201193686 -12.5201355051 -12.5201355051 Force two-norm initial, final = 0.042919 9.14772e-10 Force max component initial, final = 0.0302011 7.02316e-10 Final line search alpha, max atom move = 1 7.02316e-10 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1768 | 2.1768 | 2.1768 | 0.0 | 93.90 Neigh | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.07 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 0.74 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.04 Other | | 0.1219 | | | 5.26 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1625573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625573 -12.518051 -12.518051 3.0562516 -9.1772874 9.6582583 8.6877838 -12.518051 0 1625600 -12.518102 -12.518102 -0.073626827 -0.095297903 0.026430935 -0.15201351 -12.518102 0 1625700 -12.518107 -12.518107 0.033971207 0.058046417 0.019383103 0.024484101 -12.518107 0 1625800 -12.518107 -12.518107 -0.0092833239 0.025687789 -0.026360399 -0.027177362 -12.518107 0 1625900 -12.518107 -12.518107 -0.016407434 0.0048647732 -0.056377599 0.0022905244 -12.518107 0 1626000 -12.518107 -12.518107 0.0036977251 -0.0033633545 0.032803687 -0.018347157 -12.518107 0 1626100 -12.518107 -12.518107 -0.001882491 -0.00096880181 -0.0025130537 -0.0021656176 -12.518107 0 1626200 -12.518107 -12.518107 2.4077066e-06 -5.2775491e-06 3.3710384e-07 1.2163565e-05 -12.518107 0 1626284 -12.518107 -12.518107 2.4373526e-09 -4.8954645e-07 1.7325818e-07 3.2360033e-07 -12.518107 0 Loop time of 2.21421 on 1 procs for 711 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.518051424 -12.5181070186 -12.5181070186 Force two-norm initial, final = 0.0523974 3.39629e-09 Force max component initial, final = 0.0316021 1.60235e-09 Final line search alpha, max atom move = 0.5 8.01176e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0261 | 2.0261 | 2.0261 | 0.0 | 91.51 Neigh | 0.0056274 | 0.0056274 | 0.0056274 | 0.0 | 0.25 Comm | 0.079926 | 0.079926 | 0.079926 | 0.0 | 3.61 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.04 Other | | 0.1015 | | | 4.58 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1626284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626284 -12.521549 -12.521549 -5.2073513 -0.94754781 -0.50197053 -14.172536 -12.521549 0 1626300 -12.521668 -12.521668 -2.7931282 -4.4266483 -0.099699165 -3.8530371 -12.521668 0 1626400 -12.521688 -12.521688 -0.14544835 -0.2228741 -0.34973505 0.13626411 -12.521688 0 1626500 -12.521689 -12.521689 -0.059302964 -0.15229831 -0.031460902 0.0058503149 -12.521689 0 1626600 -12.521689 -12.521689 -0.016606512 -0.0081235898 0.00055612653 -0.042252072 -12.521689 0 1626700 -12.521689 -12.521689 0.00019836277 -2.4204797e-05 -0.00018357358 0.00080286668 -12.521689 0 1626800 -12.521689 -12.521689 6.0608038e-05 0.00010626165 8.1059677e-05 -5.4972145e-06 -12.521689 0 1626863 -12.521689 -12.521689 -6.4893449e-06 -4.9866829e-06 -1.0350955e-05 -4.1303967e-06 -12.521689 0 Loop time of 1.56476 on 1 procs for 579 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 = -12.521548736 -12.5216886441 -12.5216886441 Force two-norm initial, final = 0.0475483 5.38053e-08 Force max component initial, final = 0.0463774 3.38645e-08 Final line search alpha, max atom move = 1 3.38645e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 95.76 Neigh | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 0.37 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 0.93 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.04 Other | | 0.04518 | | | 2.89 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626863 -12.518103 -12.518103 5.377069 -8.4941923 9.964722 14.660677 -12.518103 0 1626900 -12.518236 -12.518236 0.76020003 -0.22627625 0.76050904 1.7463673 -12.518236 0 1627000 -12.518242 -12.518242 0.2848531 0.15971603 0.37564545 0.31919783 -12.518242 0 1627100 -12.518244 -12.518244 0.11086253 0.024134644 0.01964847 0.28880447 -12.518244 0 1627200 -12.518245 -12.518245 0.062552941 -0.069178716 0.08124058 0.17559696 -12.518245 0 1627300 -12.518245 -12.518245 0.0031950457 0.020295719 -0.0041824347 -0.0065281478 -12.518245 0 1627389 -12.518245 -12.518245 0.00022147529 0.00018264867 0.00032306992 0.00015870726 -12.518245 0 Loop time of 2.27324 on 1 procs for 526 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 = -12.5181027685 -12.518245485 -12.518245485 Force two-norm initial, final = 0.0651291 1.56021e-06 Force max component initial, final = 0.0479664 1.057e-06 Final line search alpha, max atom move = 1 1.057e-06 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1194 | 2.1194 | 2.1194 | 0.0 | 93.23 Neigh | 0.004426 | 0.004426 | 0.004426 | 0.0 | 0.19 Comm | 0.026726 | 0.026726 | 0.026726 | 0.0 | 1.18 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.1218 | | | 5.36 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1627389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627389 -12.5135 -12.5135 6.8557809 -8.1308184 9.3138014 19.38436 -12.5135 0 1627400 -12.513686 -12.513686 -3.0339272 -2.1046792 2.4832662 -9.4803686 -12.513686 0 1627500 -12.513735 -12.513735 -0.025391218 -0.016002427 -0.029135653 -0.031035574 -12.513735 0 1627600 -12.513736 -12.513736 -0.027195362 0.030567375 0.015693628 -0.12784709 -12.513736 0 1627700 -12.513736 -12.513736 0.0092460696 0.04227945 0.0050578133 -0.019599055 -12.513736 0 1627800 -12.513736 -12.513736 0.0010454648 0.0039994537 0.014894303 -0.015757363 -12.513736 0 1627900 -12.513736 -12.513736 0.0064430948 0.0081601085 0.012803412 -0.0016342363 -12.513736 0 1628000 -12.513736 -12.513736 0.00062998837 0.00066002273 0.00067914458 0.0005507978 -12.513736 0 1628037 -12.513736 -12.513736 0.00011886025 0.00010054237 0.00010112779 0.00015491059 -12.513736 0 Loop time of 2.49668 on 1 procs for 648 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 = -12.5134996419 -12.5137356643 -12.5137356643 Force two-norm initial, final = 0.0764408 6.98796e-07 Force max component initial, final = 0.0634324 5.06886e-07 Final line search alpha, max atom move = 1 5.06886e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3563 | 2.3563 | 2.3563 | 0.0 | 94.38 Neigh | 0.044329 | 0.044329 | 0.044329 | 0.0 | 1.78 Comm | 0.044678 | 0.044678 | 0.044678 | 0.0 | 1.79 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.03 Other | | 0.05037 | | | 2.02 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1628037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628037 -12.508789 -12.508789 7.5478955 -6.4950168 8.7453172 20.393386 -12.508789 0 1628100 -12.509038 -12.509038 0.2133027 -0.034211155 0.15996337 0.5141559 -12.509038 0 1628200 -12.509045 -12.509045 -0.034396549 -0.15044021 -0.010223899 0.057474462 -12.509045 0 1628300 -12.509046 -12.509046 -0.02864741 -0.10160396 0.05141988 -0.035758146 -12.509046 0 1628400 -12.509046 -12.509046 -0.037270324 -0.040945494 -0.051794033 -0.019071446 -12.509046 0 1628500 -12.509046 -12.509046 0.0010032383 0.0075098486 -0.0064770954 0.0019769618 -12.509046 0 1628600 -12.509046 -12.509046 -0.0031143305 -0.01158099 0.003688914 -0.0014509156 -12.509046 0 1628700 -12.509046 -12.509046 0.013003854 0.025398463 0.0081244836 0.0054886146 -12.509046 0 1628800 -12.509046 -12.509046 -0.00074242294 0.00048821696 -0.00067780922 -0.0020376766 -12.509046 0 1628826 -12.509046 -12.509046 -0.00016894722 -0.00020054353 -0.00017116894 -0.00013512918 -12.509046 0 Loop time of 3.12402 on 1 procs for 789 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 = -12.508789312 -12.5090459095 -12.5090459095 Force two-norm initial, final = 0.0769787 1.06534e-06 Force max component initial, final = 0.0667486 6.56666e-07 Final line search alpha, max atom move = 1 6.56666e-07 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9279 | 2.9279 | 2.9279 | 0.0 | 93.72 Neigh | 0.0095303 | 0.0095303 | 0.0095303 | 0.0 | 0.31 Comm | 0.048933 | 0.048933 | 0.048933 | 0.0 | 1.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.03 Other | | 0.1364 | | | 4.37 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 23 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 : 1628826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628826 -12.504602 -12.504602 6.8236376 -5.028245 7.0878951 18.411263 -12.504602 0 1628900 -12.504806 -12.504806 -0.31761908 -2.1746115 0.0084907931 1.2132635 -12.504806 0 1629000 -12.504809 -12.504809 0.0072534361 0.010502749 0.0048380721 0.0064194868 -12.504809 0 1629100 -12.504809 -12.504809 0.020958158 -0.0018942363 0.0026245084 0.062144202 -12.504809 0 1629200 -12.504809 -12.504809 0.0060974901 -0.013165987 0.028467471 0.0029909858 -12.504809 0 1629300 -12.504809 -12.504809 0.0012276445 -0.014682523 0.013785209 0.0045802478 -12.504809 0 1629400 -12.504809 -12.504809 -0.0004554934 -0.007199341 0.0017028582 0.0041300026 -12.504809 0 1629500 -12.504809 -12.504809 -0.0026813818 -0.0060164305 -0.0075139044 0.0054861894 -12.504809 0 1629600 -12.504809 -12.504809 0.0007854035 9.2278547e-05 0.0016556119 0.00060832003 -12.504809 0 1629691 -12.504809 -12.504809 0.00058515967 0.00075743874 0.00042291052 0.00057512977 -12.504809 0 Loop time of 3.46414 on 1 procs for 865 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 = -12.5046021685 -12.5048088242 -12.5048088242 Force two-norm initial, final = 0.0678427 3.44179e-06 Force max component initial, final = 0.0602775 2.48061e-06 Final line search alpha, max atom move = 1 2.48061e-06 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2876 | 3.2876 | 3.2876 | 0.0 | 94.90 Neigh | 0.0070651 | 0.0070651 | 0.0070651 | 0.0 | 0.20 Comm | 0.081997 | 0.081997 | 0.081997 | 0.0 | 2.37 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.03 Other | | 0.08613 | | | 2.49 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1629691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629691 -12.501217 -12.501217 5.1900056 -4.2363946 5.0211357 14.785276 -12.501217 0 1629700 -12.501308 -12.501308 1.1398113 3.0039139 -0.85794399 1.2734638 -12.501308 0 1629800 -12.50135 -12.50135 -0.029159554 -0.065035866 0.019785642 -0.042228439 -12.50135 0 1629900 -12.50135 -12.50135 -0.052491443 -0.025039013 -0.0034896673 -0.12894565 -12.50135 0 1630000 -12.50135 -12.50135 -0.022385516 -0.040920806 -0.033713257 0.0074775143 -12.50135 0 1630100 -12.50135 -12.50135 -0.0048180267 -0.0032958173 -0.0048355624 -0.0063227002 -12.50135 0 1630200 -12.50135 -12.50135 -1.347002e-05 -1.467884e-05 -3.9052345e-05 1.3321125e-05 -12.50135 0 1630241 -12.50135 -12.50135 3.6196529e-05 6.5074869e-07 4.2555052e-05 6.5383786e-05 -12.50135 0 Loop time of 1.55069 on 1 procs for 550 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 = -12.5012172858 -12.5013504254 -12.5013504254 Force two-norm initial, final = 0.05393 2.56056e-07 Force max component initial, final = 0.0484171 2.14103e-07 Final line search alpha, max atom move = 1 2.14103e-07 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 91.87 Neigh | 0.005054 | 0.005054 | 0.005054 | 0.0 | 0.33 Comm | 0.051127 | 0.051127 | 0.051127 | 0.0 | 3.30 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.05 Other | | 0.06898 | | | 4.45 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1630241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630241 -12.498817 -12.498817 3.9015456 -2.4356836 3.6269221 10.513398 -12.498817 0 1630300 -12.498882 -12.498882 0.24739244 0.00075496708 0.18260611 0.55881623 -12.498882 0 1630400 -12.498884 -12.498884 -0.073913385 -0.11761394 0.26782557 -0.37195178 -12.498884 0 1630500 -12.498884 -12.498884 -0.011704072 -0.025695237 -0.010682719 0.0012657401 -12.498884 0 1630600 -12.498884 -12.498884 -0.00027180047 0.00074467142 -0.001038472 -0.00052160081 -12.498884 0 1630700 -12.498884 -12.498884 0.0019806022 0.0021525399 0.00066726664 0.0031220002 -12.498884 0 1630800 -12.498884 -12.498884 0.00024728503 -0.00085993619 0.0006128931 0.00098889819 -12.498884 0 1630900 -12.498884 -12.498884 4.8624109e-05 -8.5360097e-05 0.00026930287 -3.8070444e-05 -12.498884 0 1630947 -12.498884 -12.498884 -1.9217667e-08 -5.5924465e-07 8.5602314e-07 -3.5443149e-07 -12.498884 0 Loop time of 1.73925 on 1 procs for 706 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4988168255 -12.4988843134 -12.4988843134 Force two-norm initial, final = 0.03796 6.29444e-08 Force max component initial, final = 0.0344341 1.34058e-08 Final line search alpha, max atom move = 0.5 6.70292e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6605 | 1.6605 | 1.6605 | 0.0 | 95.47 Neigh | 0.0036747 | 0.0036747 | 0.0036747 | 0.0 | 0.21 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 1.06 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.05557 | | | 3.20 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630947 -12.497456 -12.497456 2.1440943 -1.2436497 1.9556823 5.7202503 -12.497456 0 1631000 -12.497476 -12.497476 -0.036900251 0.0084316625 -0.17335754 0.05422512 -12.497476 0 1631100 -12.497476 -12.497476 -0.00083005753 -0.0074954091 -0.0031107413 0.0081159779 -12.497476 0 1631200 -12.497476 -12.497476 -0.00081448989 -0.0019404448 0.00084806373 -0.0013510886 -12.497476 0 1631300 -12.497476 -12.497476 -0.0011130796 0.012539178 -0.0073756388 -0.0085027776 -12.497476 0 1631347 -12.497476 -12.497476 -0.00016711791 -4.0359692e-05 -5.7569823e-05 -0.0004034242 -12.497476 0 Loop time of 0.976515 on 1 procs for 400 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 = -12.4974560728 -12.4974761019 -12.4974761019 Force two-norm initial, final = 0.0205763 1.38116e-06 Force max component initial, final = 0.0187378 1.32148e-06 Final line search alpha, max atom move = 1 1.32148e-06 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93183 | 0.93183 | 0.93183 | 0.0 | 95.42 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.29 Comm | 0.0098715 | 0.0098715 | 0.0098715 | 0.0 | 1.01 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.05 Other | | 0.0314 | | | 3.22 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1631347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631347 -12.497187 -12.497187 0.33702203 -0.12209139 0.31855138 0.8146061 -12.497187 0 1631400 -12.497187 -12.497187 -0.0050320133 0.0068647732 -0.026859642 0.0048988293 -12.497187 0 1631500 -12.497187 -12.497187 0.0020889187 0.0048668924 -0.012761072 0.014160936 -12.497187 0 1631600 -12.497187 -12.497187 0.0038296129 0.0060665363 0.0013364465 0.0040858559 -12.497187 0 1631700 -12.497187 -12.497187 1.9833821e-05 -0.0006674816 -0.001483871 0.0022108541 -12.497187 0 1631703 -12.497187 -12.497187 6.5310727e-05 6.1351216e-05 7.3134526e-05 6.1446439e-05 -12.497187 0 Loop time of 1.20247 on 1 procs for 356 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4971865612 -12.4971869296 -12.4971869296 Force two-norm initial, final = 0.00293554 8.54804e-07 Force max component initial, final = 0.0026686 2.39587e-07 Final line search alpha, max atom move = 0.5 1.19793e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096629 | 0.0096629 | 0.0096629 | 0.0 | 0.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.04 Other | | 0.08227 | | | 6.84 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1631703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631703 -12.498056 -12.498056 -1.4624371 1.2689253 -1.6239209 -4.0323155 -12.498056 0 1631800 -12.498067 -12.498067 0.0012862687 -0.0066166094 -0.0042964215 0.014771837 -12.498067 0 1631900 -12.498067 -12.498067 0.019640673 0.015165899 0.019791948 0.023964172 -12.498067 0 1632000 -12.498067 -12.498067 0.0034383881 0.0035122165 0.0037874236 0.0030155243 -12.498067 0 1632055 -12.498067 -12.498067 0.00011342509 2.5927045e-05 3.6840887e-05 0.00027750735 -12.498067 0 Loop time of 1.05262 on 1 procs for 352 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 = -12.4980560886 -12.4980667772 -12.4980667772 Force two-norm initial, final = 0.0150917 1.64427e-06 Force max component initial, final = 0.0132098 9.09115e-07 Final line search alpha, max atom move = 1 9.09115e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9975 | 0.9975 | 0.9975 | 0.0 | 94.76 Neigh | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.17 Comm | 0.0091898 | 0.0091898 | 0.0091898 | 0.0 | 0.87 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.04 Other | | 0.0436 | | | 4.14 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1632055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632055 -12.50004 -12.50004 -3.1671034 2.0318878 -2.8831843 -8.6500137 -12.50004 0 1632100 -12.500088 -12.500088 -0.303074 0.89160993 -0.35083583 -1.4499961 -12.500088 0 1632200 -12.500089 -12.500089 -0.010845313 -0.0093870048 -0.011233782 -0.011915152 -12.500089 0 1632300 -12.500089 -12.500089 0.00041338976 0.0022806458 0.0026162763 -0.0036567528 -12.500089 0 1632400 -12.500089 -12.500089 0.0001389163 8.8316292e-05 0.00014113888 0.00018729372 -12.500089 0 1632422 -12.500089 -12.500089 2.7025091e-08 2.9722345e-06 -2.2991459e-06 -5.920134e-07 -12.500089 0 Loop time of 0.851439 on 1 procs for 367 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5000400557 -12.5000891086 -12.5000891086 Force two-norm initial, final = 0.0311586 4.20439e-08 Force max component initial, final = 0.0283358 1.02893e-08 Final line search alpha, max atom move = 0.5 5.14467e-09 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79323 | 0.79323 | 0.79323 | 0.0 | 93.16 Neigh | 0.0051625 | 0.0051625 | 0.0051625 | 0.0 | 0.61 Comm | 0.0099621 | 0.0099621 | 0.0099621 | 0.0 | 1.17 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.04242 | | | 4.98 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632422 -12.503017 -12.503017 -4.3293668 3.6760027 -4.0644685 -12.599635 -12.503017 0 1632500 -12.503117 -12.503117 0.37338685 0.2700393 0.70503264 0.14508861 -12.503117 0 1632600 -12.503121 -12.503121 0.04842931 0.041998195 0.33781847 -0.23452873 -12.503121 0 1632700 -12.503122 -12.503122 -0.0086898587 -0.093287794 0.070501925 -0.0032837077 -12.503122 0 1632800 -12.503123 -12.503123 0.008594498 -0.019624468 0.0032628373 0.042145125 -12.503123 0 1632900 -12.503123 -12.503123 -0.0090741035 0.0028248562 2.5259858e-05 -0.030072427 -12.503123 0 1633000 -12.503123 -12.503123 0.0099804179 0.010494947 0.0045015693 0.014944737 -12.503123 0 1633100 -12.503123 -12.503123 -0.012649748 -0.019239795 -0.012500118 -0.0062093304 -12.503123 0 1633200 -12.503123 -12.503123 -7.2527801e-06 -2.3149984e-05 0.00011236967 -0.00011097802 -12.503123 0 1633264 -12.503123 -12.503123 -9.3272438e-06 6.2781795e-06 -1.7281118e-05 -1.6978793e-05 -12.503123 0 Loop time of 2.06088 on 1 procs for 842 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 = -12.5030170744 -12.5031233548 -12.5031233548 Force two-norm initial, final = 0.0458144 1.16823e-07 Force max component initial, final = 0.0412692 5.65956e-08 Final line search alpha, max atom move = 1 5.65956e-08 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9125 | 1.9125 | 1.9125 | 0.0 | 92.80 Neigh | 0.0044398 | 0.0044398 | 0.0044398 | 0.0 | 0.22 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 2.49 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.06 Other | | 0.09136 | | | 4.43 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1633264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633264 -12.506865 -12.506865 -5.2185288 5.0672573 -5.6104542 -15.11239 -12.506865 0 1633300 -12.507022 -12.507022 0.081666498 0.46453048 -0.30480047 0.08526948 -12.507022 0 1633400 -12.507028 -12.507028 -0.045964609 0.042876479 -0.010841767 -0.16992854 -12.507028 0 1633500 -12.507029 -12.507029 -0.15580997 -0.094022264 -0.2107489 -0.16265875 -12.507029 0 1633600 -12.50703 -12.50703 -0.10520616 -0.15098035 -0.054284984 -0.11035314 -12.50703 0 1633700 -12.507031 -12.507031 -0.0029403422 0.0030189225 -0.014575548 0.0027355985 -12.507031 0 1633800 -12.507031 -12.507031 -0.0015813471 -0.0032411975 0.0018659879 -0.0033688317 -12.507031 0 1633900 -12.507031 -12.507031 0.0069969225 0.0051980436 0.0078539854 0.0079387385 -12.507031 0 1634000 -12.507031 -12.507031 -0.0063276327 -0.0093998499 -0.0056145658 -0.0039684823 -12.507031 0 1634100 -12.507031 -12.507031 0.00015761234 1.3243988e-05 0.00010379096 0.00035580208 -12.507031 0 1634200 -12.507031 -12.507031 2.9042038e-05 8.2509547e-06 0.00010919843 -3.0323271e-05 -12.507031 0 1634300 -12.507031 -12.507031 -2.0438832e-06 -1.1934447e-06 -3.1578919e-06 -1.7803129e-06 -12.507031 0 1634326 -12.507031 -12.507031 4.592853e-09 -1.9742693e-07 6.8725134e-07 -4.7604585e-07 -12.507031 0 Loop time of 3.00538 on 1 procs for 1062 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5068651735 -12.507030652 -12.507030652 Force two-norm initial, final = 0.0563828 3.61704e-09 Force max component initial, final = 0.0494918 2.25038e-09 Final line search alpha, max atom move = 0.5 1.12519e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8637 | 2.8637 | 2.8637 | 0.0 | 95.29 Neigh | 0.0084209 | 0.0084209 | 0.0084209 | 0.0 | 0.28 Comm | 0.030131 | 0.030131 | 0.030131 | 0.0 | 1.00 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.05 Other | | 0.1013 | | | 3.37 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1634326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634326 -12.511299 -12.511299 -8.0073312 3.986397 -8.1172869 -19.891104 -12.511299 0 1634400 -12.511545 -12.511545 0.1064647 0.10485518 0.10140998 0.11312895 -12.511545 0 1634500 -12.511548 -12.511548 0.13952968 0.077034152 -0.12177098 0.46332588 -12.511548 0 1634600 -12.511549 -12.511549 0.062513109 0.05398467 -0.0034115285 0.13696619 -12.511549 0 1634700 -12.511549 -12.511549 -0.022644571 -0.087143308 -0.027832528 0.047042123 -12.511549 0 1634800 -12.51155 -12.51155 -0.0029131029 -0.014454038 0.019943853 -0.014229124 -12.51155 0 1634900 -12.51155 -12.51155 0.0010543395 0.00080059631 -0.00027951541 0.0026419375 -12.51155 0 1634959 -12.51155 -12.51155 2.1333107e-05 -0.0010197244 0.00061930946 0.00046441427 -12.51155 0 Loop time of 2.00822 on 1 procs for 633 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 = -12.5112986925 -12.511549569 -12.511549569 Force two-norm initial, final = 0.0726668 4.73001e-06 Force max component initial, final = 0.0651292 3.33758e-06 Final line search alpha, max atom move = 1 3.33758e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.864 | 1.864 | 1.864 | 0.0 | 92.82 Neigh | 0.0088933 | 0.0088933 | 0.0088933 | 0.0 | 0.44 Comm | 0.046758 | 0.046758 | 0.046758 | 0.0 | 2.33 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.05 Other | | 0.08748 | | | 4.36 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1634959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634959 -12.515935 -12.515935 -6.7114153 6.7204413 -8.6259959 -18.228691 -12.515935 0 1635000 -12.516158 -12.516158 0.16796094 -1.0069763 0.94603159 0.56482754 -12.516158 0 1635100 -12.516167 -12.516167 -0.056884563 -0.1502579 0.045634208 -0.066029998 -12.516167 0 1635200 -12.516168 -12.516168 0.084559543 0.4823346 0.17332509 -0.40198106 -12.516168 0 1635300 -12.516169 -12.516169 -0.035830781 -0.039154863 -0.036632043 -0.031705437 -12.516169 0 1635400 -12.516169 -12.516169 0.024379973 0.027081691 0.01013123 0.035926998 -12.516169 0 1635500 -12.516169 -12.516169 0.0015679786 0.0014749677 0.00092408778 0.0023048803 -12.516169 0 1635600 -12.516169 -12.516169 0.0022942667 0.0024029397 0.0016609914 0.0028188689 -12.516169 0 1635665 -12.516169 -12.516169 4.3427733e-08 2.5851796e-07 -2.8625594e-07 1.5802118e-07 -12.516169 0 Loop time of 2.03004 on 1 procs for 706 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5159349547 -12.5161691255 -12.5161691255 Force two-norm initial, final = 0.0707096 1.08144e-07 Force max component initial, final = 0.0596692 2.35583e-08 Final line search alpha, max atom move = 0.5 1.17791e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8909 | 1.8909 | 1.8909 | 0.0 | 93.15 Neigh | 0.0090561 | 0.0090561 | 0.0090561 | 0.0 | 0.45 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 1.01 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.05 Other | | 0.1084 | | | 5.34 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1635665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635665 -12.519839 -12.519839 -5.2202235 8.2785636 -8.8775763 -15.061658 -12.519839 0 1635700 -12.51998 -12.51998 0.49802443 -0.72958589 3.2044711 -0.98081192 -12.51998 0 1635800 -12.520002 -12.520002 0.090696479 0.014723059 -0.27550157 0.53286794 -12.520002 0 1635900 -12.520003 -12.520003 0.050611745 -0.08591201 0.18413927 0.053607974 -12.520003 0 1636000 -12.520003 -12.520003 0.014136271 -0.00034736693 0.011312128 0.031444053 -12.520003 0 1636100 -12.520003 -12.520003 0.00071828162 0.00033463562 0.0012999081 0.00052030118 -12.520003 0 1636200 -12.520003 -12.520003 0.0017541506 0.00034457286 0.0033587446 0.0015591343 -12.520003 0 1636300 -12.520003 -12.520003 0.0011360001 0.0015928112 0.00057183074 0.0012433583 -12.520003 0 1636381 -12.520003 -12.520003 4.1937365e-06 -1.937495e-06 1.2426606e-06 1.3276044e-05 -12.520003 0 Loop time of 2.53396 on 1 procs for 716 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5198393007 -12.5200029825 -12.5200029825 Force two-norm initial, final = 0.0641672 1.70091e-07 Force max component initial, final = 0.0492909 4.34502e-08 Final line search alpha, max atom move = 0.5 2.17251e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4265 | 2.4265 | 2.4265 | 0.0 | 95.76 Neigh | 0.011621 | 0.011621 | 0.011621 | 0.0 | 0.46 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 0.82 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.07386 | | | 2.91 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1636381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636381 -12.521944 -12.521944 -3.2095341 8.3688368 -9.9362094 -8.0612298 -12.521944 0 1636400 -12.52199 -12.52199 0.97958968 1.0391032 0.13677812 1.7628877 -12.52199 0 1636500 -12.521996 -12.521996 -0.015096452 -0.08302856 -0.12291241 0.16065161 -12.521996 0 1636600 -12.521996 -12.521996 0.0072801425 0.0083296533 0.0091316809 0.0043790933 -12.521996 0 1636700 -12.521996 -12.521996 -0.0082852995 -0.0048107666 -0.006448868 -0.013596264 -12.521996 0 1636800 -12.521996 -12.521996 5.6152547e-05 5.1739135e-05 5.095712e-05 6.5761385e-05 -12.521996 0 1636900 -12.521996 -12.521996 -7.6315437e-06 -1.0520782e-05 -9.5001734e-06 -2.8736761e-06 -12.521996 0 1636966 -12.521996 -12.521996 7.1870024e-07 8.9849764e-07 1.2127181e-06 4.4884999e-08 -12.521996 0 Loop time of 1.95457 on 1 procs for 585 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5219439465 -12.5219956344 -12.5219956344 Force two-norm initial, final = 0.0503433 4.94489e-09 Force max component initial, final = 0.0325115 3.96848e-09 Final line search alpha, max atom move = 1 3.96848e-09 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8549 | 1.8549 | 1.8549 | 0.0 | 94.90 Neigh | 0.0025017 | 0.0025017 | 0.0025017 | 0.0 | 0.13 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 1.61 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.0647 | | | 3.31 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636966 -12.520999 -12.520999 1.5487927 10.157186 -9.4608024 3.9499949 -12.520999 0 1637000 -12.521016 -12.521016 0.023583886 0.00066812472 0.016749953 0.05333358 -12.521016 0 1637100 -12.521016 -12.521016 0.0099343531 -0.0076313098 0.0084883783 0.028945991 -12.521016 0 1637200 -12.521016 -12.521016 0.0047483656 -0.0043139065 2.4932599e-05 0.018534071 -12.521016 0 1637300 -12.521016 -12.521016 0.0041989825 0.00050553415 -0.0075967042 0.019688118 -12.521016 0 1637400 -12.521016 -12.521016 1.9640871e-06 -6.2880653e-05 -2.8440172e-05 9.7213087e-05 -12.521016 0 1637500 -12.521016 -12.521016 -3.3820471e-05 -2.150156e-05 -5.1796182e-05 -2.816367e-05 -12.521016 0 1637600 -12.521016 -12.521016 4.4833851e-06 9.3636043e-06 -3.8132542e-06 7.8998053e-06 -12.521016 0 1637633 -12.521016 -12.521016 -3.6802643e-07 4.8204611e-08 -8.2430053e-07 -3.2798336e-07 -12.521016 0 Loop time of 2.70075 on 1 procs for 667 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 = -12.5209986923 -12.5210163396 -12.5210163396 Force two-norm initial, final = 0.0472975 3.11642e-09 Force max component initial, final = 0.0332311 2.69762e-09 Final line search alpha, max atom move = 1 2.69762e-09 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5325 | 2.5325 | 2.5325 | 0.0 | 93.77 Neigh | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.07 Comm | 0.031503 | 0.031503 | 0.031503 | 0.0 | 1.17 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.04 Other | | 0.1337 | | | 4.95 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1637633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637633 -12.516286 -12.516286 7.1186319 10.193095 -8.0837647 19.246566 -12.516286 0 1637700 -12.51652 -12.51652 0.17708254 0.2629586 0.085025122 0.18326389 -12.51652 0 1637800 -12.516523 -12.516523 0.024806296 0.027243285 0.059095861 -0.011920259 -12.516523 0 1637900 -12.516523 -12.516523 0.002147894 -0.0022757866 0.0060668656 0.0026526029 -12.516523 0 1638000 -12.516523 -12.516523 -0.00042922102 0.0011017662 -0.00069451647 -0.0016949128 -12.516523 0 1638100 -12.516523 -12.516523 -0.00039863751 0.0014646371 0.0027015792 -0.0053621289 -12.516523 0 1638200 -12.516523 -12.516523 4.5230727e-05 -4.8595998e-05 0.00028328678 -9.8998599e-05 -12.516523 0 1638300 -12.516523 -12.516523 2.8980481e-05 1.263165e-05 6.2906385e-05 1.140341e-05 -12.516523 0 1638339 -12.516523 -12.516523 1.1812453e-09 1.2307555e-07 -6.3366415e-08 -5.6165396e-08 -12.516523 0 Loop time of 2.56419 on 1 procs for 706 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5162856192 -12.5165228918 -12.5165228918 Force two-norm initial, final = 0.0771965 1.29483e-08 Force max component initial, final = 0.0629717 2.68569e-09 Final line search alpha, max atom move = 0.5 1.34285e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4285 | 2.4285 | 2.4285 | 0.0 | 94.71 Neigh | 0.0052409 | 0.0052409 | 0.0052409 | 0.0 | 0.20 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 0.77 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.04 Other | | 0.1092 | | | 4.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638339 -12.508184 -12.508184 12.518056 9.0836269 -6.1162666 34.586809 -12.508184 0 1638400 -12.508881 -12.508881 0.050712761 -0.044093206 0.056905911 0.13932558 -12.508881 0 1638500 -12.508899 -12.508899 0.043428393 0.017912053 0.034229642 0.078143485 -12.508899 0 1638600 -12.508899 -12.508899 0.11529873 0.079341027 0.078983365 0.1875718 -12.508899 0 1638700 -12.508899 -12.508899 0.032621957 0.035335058 0.045500625 0.017030186 -12.508899 0 1638800 -12.508899 -12.508899 0.0038891529 0.0009271844 -0.010262512 0.021002786 -12.508899 0 1638900 -12.508899 -12.508899 -0.00055307189 -7.3104031e-05 0.0033899646 -0.0049760763 -12.508899 0 1638988 -12.508899 -12.508899 -0.00061762622 -0.00037203575 -0.0014925269 1.1684025e-05 -12.508899 0 Loop time of 1.61887 on 1 procs for 649 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 = -12.5081844985 -12.5088993694 -12.5088993694 Force two-norm initial, final = 0.121143 5.10942e-06 Force max component initial, final = 0.113187 4.88704e-06 Final line search alpha, max atom move = 1 4.88704e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 93.80 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 0.91 Comm | 0.018426 | 0.018426 | 0.018426 | 0.0 | 1.14 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.06 Other | | 0.06622 | | | 4.09 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1638988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638988 -12.498161 -12.498161 16.62909 6.7139338 -2.9928236 46.166161 -12.498161 0 1639000 -12.499137 -12.499137 -3.1200339 -1.0018107 -3.2869988 -5.0712921 -12.499137 0 1639100 -12.499362 -12.499362 -0.87135991 1.0198822 -1.7609465 -1.8730155 -12.499362 0 1639200 -12.499372 -12.499372 0.18509311 0.37086205 0.434131 -0.24971372 -12.499372 0 1639300 -12.499373 -12.499373 0.067218661 0.02190094 0.27287076 -0.093115719 -12.499373 0 1639400 -12.499373 -12.499373 0.010580426 -0.036460058 0.025157151 0.043044185 -12.499373 0 1639500 -12.499373 -12.499373 -0.0041005348 -0.0076445525 -0.0034698818 -0.0011871702 -12.499373 0 1639600 -12.499373 -12.499373 0.0012822352 0.0039616568 -0.00030345275 0.00018850151 -12.499373 0 1639698 -12.499373 -12.499373 1.3251174e-06 1.2046375e-06 2.4769683e-06 2.9374652e-07 -12.499373 0 Loop time of 1.97965 on 1 procs for 710 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4981605669 -12.4993733956 -12.4993733956 Force two-norm initial, final = 0.156316 1.36927e-07 Force max component initial, final = 0.151143 2.61443e-08 Final line search alpha, max atom move = 0.5 1.30721e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8003 | 1.8003 | 1.8003 | 0.0 | 90.94 Neigh | 0.021568 | 0.021568 | 0.021568 | 0.0 | 1.09 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 1.05 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.025044 | 0.025044 | 0.025044 | 0.0 | 1.27 Other | | 0.1117 | | | 5.64 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1639698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639698 -12.48761 -12.48761 17.011327 2.9156753 -2.9525704 51.070875 -12.48761 0 1639700 -12.487691 -12.487691 -0.37611832 2.1492475 2.8075316 -6.0851341 -12.487691 0 1639800 -12.489031 -12.489031 0.15914817 0.28674037 0.20733393 -0.016629806 -12.489031 0 1639900 -12.489033 -12.489033 0.035988421 0.047992919 -0.06177859 0.12175094 -12.489033 0 1640000 -12.489033 -12.489033 -0.088706815 -0.062130886 -0.11751696 -0.086472604 -12.489033 0 1640100 -12.489033 -12.489033 -0.064779479 -0.0019618925 -0.1090157 -0.083360847 -12.489033 0 1640200 -12.489033 -12.489033 -0.010416357 -0.024067046 0.0036701752 -0.0108522 -12.489033 0 1640300 -12.489033 -12.489033 -0.00043434427 -0.00018642199 0.0091285831 -0.010245194 -12.489033 0 1640400 -12.489033 -12.489033 0.0047495394 0.0061839294 0.0063478821 0.0017168068 -12.489033 0 1640500 -12.489033 -12.489033 -0.0012475247 0.0038901901 -0.0026262338 -0.0050065304 -12.489033 0 1640600 -12.489033 -12.489033 0.00062953332 0.00084240496 -0.00037165308 0.0014178481 -12.489033 0 1640700 -12.489033 -12.489033 0.0038134901 -0.00023240504 0.0069768982 0.0046959772 -12.489033 0 1640800 -12.489033 -12.489033 0.0022674681 0.00029928047 0.0044637874 0.0020393364 -12.489033 0 1640900 -12.489033 -12.489033 0.00017542132 0.00011809327 -7.6279729e-06 0.00041579866 -12.489033 0 1641000 -12.489033 -12.489033 -2.1442123e-05 -1.5104589e-05 -4.3390967e-05 -5.8308126e-06 -12.489033 0 1641100 -12.489033 -12.489033 -2.6177225e-06 7.5702091e-06 -1.9816796e-06 -1.3441697e-05 -12.489033 0 1641121 -12.489033 -12.489033 3.4580825e-08 -3.4883626e-07 1.0116784e-07 3.5141089e-07 -12.489033 0 Loop time of 4.71982 on 1 procs for 1423 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4876103813 -12.4890333395 -12.4890333395 Force two-norm initial, final = 0.171473 8.76062e-09 Force max component initial, final = 0.167291 1.99013e-09 Final line search alpha, max atom move = 0.5 9.95066e-10 Iterations, force evaluations = 1423 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3902 | 4.3902 | 4.3902 | 0.0 | 93.02 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.32 Comm | 0.080132 | 0.080132 | 0.080132 | 0.0 | 1.70 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 0.05 Other | | 0.2318 | | | 4.91 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1641121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641121 -12.477365 -12.477365 17.780702 1.4696628 -1.5257726 53.398217 -12.477365 0 1641200 -12.478814 -12.478814 0.013538558 2.1510167 -0.5177552 -1.5926458 -12.478814 0 1641300 -12.478837 -12.478837 0.21023712 -0.61146589 0.58751451 0.65466274 -12.478837 0 1641400 -12.478842 -12.478842 0.27160097 -0.15647363 0.11420277 0.85707375 -12.478842 0 1641500 -12.478844 -12.478844 0.059319483 0.46400284 0.00063701525 -0.2866814 -12.478844 0 1641600 -12.478845 -12.478845 -0.015746591 -0.015224509 -0.016992109 -0.015023154 -12.478845 0 1641700 -12.478845 -12.478845 0.0032671225 0.0057600048 0.0035662731 0.00047508953 -12.478845 0 1641800 -12.478845 -12.478845 -0.00097937054 -0.0017181438 -0.0013678598 0.00014789196 -12.478845 0 1641900 -12.478845 -12.478845 -0.00012734705 -0.00015739624 -0.00025362848 2.8983572e-05 -12.478845 0 1641945 -12.478845 -12.478845 -0.00016136636 -0.00010514635 -0.00026355288 -0.00011539986 -12.478845 0 Loop time of 1.80245 on 1 procs for 824 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 = -12.4773651725 -12.4788450076 -12.4788450076 Force two-norm initial, final = 0.178734 1.01032e-06 Force max component initial, final = 0.175014 8.64292e-07 Final line search alpha, max atom move = 1 8.64292e-07 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6907 | 1.6907 | 1.6907 | 0.0 | 93.80 Neigh | 0.020397 | 0.020397 | 0.020397 | 0.0 | 1.13 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 1.31 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.07 Other | | 0.06625 | | | 3.68 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1641945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641945 -12.468108 -12.468108 17.30479 1.4116531 -0.78401599 51.286734 -12.468108 0 1642000 -12.469414 -12.469414 -0.87544561 -1.6749997 -0.76811145 -0.18322563 -12.469414 0 1642100 -12.469457 -12.469457 -0.18674921 -0.25955994 -0.28644563 -0.014242047 -12.469457 0 1642200 -12.469457 -12.469457 -0.013211297 -0.0085896208 -0.013939536 -0.017104735 -12.469457 0 1642300 -12.469457 -12.469457 0.037201613 0.041151542 0.036916589 0.033536708 -12.469457 0 1642400 -12.469457 -12.469457 -0.0019991703 0.00058021568 -0.0058160666 -0.00076165994 -12.469457 0 1642500 -12.469457 -12.469457 -0.00073377933 0.0043100912 -0.0087008246 0.0021893954 -12.469457 0 1642600 -12.469457 -12.469457 0.0028569534 -0.0029291931 0.0057726305 0.0057274229 -12.469457 0 1642700 -12.469457 -12.469457 -0.0033289445 -0.0039637248 -0.0051268037 -0.000896305 -12.469457 0 1642794 -12.469457 -12.469457 -0.00054393592 -0.00024326023 -0.00034077514 -0.0010477724 -12.469457 0 Loop time of 2.49059 on 1 procs for 849 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 = -12.4681078281 -12.4694572575 -12.4694572575 Force two-norm initial, final = 0.17161 3.71149e-06 Force max component initial, final = 0.168198 3.43616e-06 Final line search alpha, max atom move = 1 3.43616e-06 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3462 | 2.3462 | 2.3462 | 0.0 | 94.20 Neigh | 0.011828 | 0.011828 | 0.011828 | 0.0 | 0.47 Comm | 0.043185 | 0.043185 | 0.043185 | 0.0 | 1.73 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.05 Other | | 0.08792 | | | 3.53 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1642794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642794 -12.460003 -12.460003 14.879415 -1.5588404 -0.4502712 46.647358 -12.460003 0 1642800 -12.460752 -12.460752 -8.2851068 -12.865199 -13.205945 1.2158241 -12.460752 0 1642900 -12.461105 -12.461105 0.34333576 1.368922 -0.69101245 0.35209777 -12.461105 0 1643000 -12.461111 -12.461111 -0.004171046 -0.052778607 -0.075318219 0.11558369 -12.461111 0 1643100 -12.461112 -12.461112 0.081168324 0.064910968 0.0052289512 0.17336505 -12.461112 0 1643200 -12.461112 -12.461112 -0.0078856117 -0.11700306 0.039761002 0.053585226 -12.461112 0 1643300 -12.461112 -12.461112 -0.013616231 -0.032878281 -0.029202473 0.02123206 -12.461112 0 1643400 -12.461112 -12.461112 -0.00023418829 0.0061632411 0.0021511159 -0.0090169219 -12.461112 0 1643500 -12.461112 -12.461112 -0.028877698 -0.030181878 -0.026792491 -0.029658724 -12.461112 0 1643600 -12.461112 -12.461112 -0.00049658809 -0.0003000692 -0.00035005569 -0.00083963938 -12.461112 0 1643700 -12.461112 -12.461112 -0.0017442588 -0.0018880979 -0.0016120066 -0.0017326717 -12.461112 0 1643724 -12.461112 -12.461112 -0.00052674176 -0.00037929898 -0.0005547124 -0.00064621389 -12.461112 0 Loop time of 2.95292 on 1 procs for 930 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 = -12.4600032603 -12.461111893 -12.461111893 Force two-norm initial, final = 0.156101 3.35942e-06 Force max component initial, final = 0.153079 2.12054e-06 Final line search alpha, max atom move = 1 2.12054e-06 Iterations, force evaluations = 930 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7614 | 2.7614 | 2.7614 | 0.0 | 93.51 Neigh | 0.014675 | 0.014675 | 0.014675 | 0.0 | 0.50 Comm | 0.044794 | 0.044794 | 0.044794 | 0.0 | 1.52 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 0.06 Other | | 0.1298 | | | 4.39 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1643724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643724 -12.452992 -12.452992 12.600828 -2.2352198 -0.40965602 40.447359 -12.452992 0 1643800 -12.453821 -12.453821 0.5284851 0.49939235 -0.25622409 1.3422871 -12.453821 0 1643900 -12.453847 -12.453847 -0.079471889 -0.092137611 -0.14154938 -0.0047286811 -12.453847 0 1644000 -12.453847 -12.453847 -0.0093956475 -0.048131482 -0.002917097 0.022861636 -12.453847 0 1644100 -12.453847 -12.453847 -0.00091654269 -0.00079358527 -0.0007959645 -0.0011600783 -12.453847 0 1644200 -12.453847 -12.453847 0.0018166168 0.0027726487 0.0014719629 0.0012052387 -12.453847 0 1644300 -12.453847 -12.453847 0.00017977335 3.6735501e-05 9.6912981e-05 0.00040567156 -12.453847 0 1644400 -12.453847 -12.453847 -1.6552095e-05 -8.4391698e-05 -0.00012644778 0.0001611832 -12.453847 0 1644500 -12.453847 -12.453847 8.2336468e-05 8.5963838e-05 5.2154736e-05 0.00010889083 -12.453847 0 1644507 -12.453847 -12.453847 3.0560041e-05 2.6891084e-05 3.2792761e-05 3.1996279e-05 -12.453847 0 Loop time of 2.62306 on 1 procs for 783 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 = -12.4529922927 -12.4538474812 -12.4538474812 Force two-norm initial, final = 0.135571 1.75805e-07 Force max component initial, final = 0.132807 1.07723e-07 Final line search alpha, max atom move = 1 1.07723e-07 Iterations, force evaluations = 783 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4855 | 2.4855 | 2.4855 | 0.0 | 94.76 Neigh | 0.010496 | 0.010496 | 0.010496 | 0.0 | 0.40 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 0.92 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.05 Other | | 0.1014 | | | 3.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1644507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644507 -12.447073 -12.447073 10.58879 -2.5432618 -0.3050027 34.614633 -12.447073 0 1644600 -12.447696 -12.447696 -0.13471723 -0.38545478 0.25094334 -0.26964026 -12.447696 0 1644700 -12.447705 -12.447705 0.0894657 0.17376388 -0.054037117 0.14867034 -12.447705 0 1644800 -12.447705 -12.447705 0.064641422 -0.022291111 0.068557523 0.14765785 -12.447705 0 1644900 -12.447705 -12.447705 0.0043951541 0.0090231091 0.0050649999 -0.00090264665 -12.447705 0 1645000 -12.447705 -12.447705 -0.0038900779 -0.0033668023 0.0028927119 -0.011196143 -12.447705 0 1645100 -12.447705 -12.447705 -0.0005829687 -0.00017396374 -0.00059135831 -0.00098358404 -12.447705 0 1645193 -12.447705 -12.447705 -5.0350458e-06 -4.5534948e-06 -5.9044884e-06 -4.6471543e-06 -12.447705 0 Loop time of 1.92175 on 1 procs for 686 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 = -12.4470728508 -12.4477053422 -12.4477053422 Force two-norm initial, final = 0.11617 3.54599e-08 Force max component initial, final = 0.113714 1.94046e-08 Final line search alpha, max atom move = 1 1.94046e-08 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8085 | 1.8085 | 1.8085 | 0.0 | 94.11 Neigh | 0.01188 | 0.01188 | 0.01188 | 0.0 | 0.62 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 1.09 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.07913 | | | 4.12 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1645193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645193 -12.442161 -12.442161 9.3442153 -1.9369683 0.11231599 29.857298 -12.442161 0 1645200 -12.44247 -12.44247 0.73885888 -0.54403955 -0.56250724 3.3231234 -12.44247 0 1645300 -12.442621 -12.442621 0.076138864 0.12714088 0.0065221488 0.094753563 -12.442621 0 1645400 -12.442622 -12.442622 -0.035870854 0.039493082 0.0041809252 -0.15128657 -12.442622 0 1645500 -12.442622 -12.442622 -0.022495385 0.0041348853 -0.04968626 -0.021934781 -12.442622 0 1645600 -12.442623 -12.442623 0.0010973275 -0.00027862148 0.0027201766 0.00085042748 -12.442623 0 1645700 -12.442623 -12.442623 0.0016577587 0.002251345 0.0012133964 0.0015085348 -12.442623 0 1645800 -12.442623 -12.442623 0.00053908557 0.001201359 -8.5581912e-05 0.00050147967 -12.442623 0 1645900 -12.442623 -12.442623 -9.5286367e-05 -9.5702939e-05 -9.5639725e-05 -9.4516437e-05 -12.442623 0 1645939 -12.442623 -12.442623 -5.4987569e-06 -1.2301141e-05 -6.1462903e-06 1.951161e-06 -12.442623 0 Loop time of 3.18651 on 1 procs for 746 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 = -12.442160713 -12.4426225952 -12.4426225952 Force two-norm initial, final = 0.100072 1.14277e-07 Force max component initial, final = 0.098128 4.04459e-08 Final line search alpha, max atom move = 1 4.04459e-08 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9645 | 2.9645 | 2.9645 | 0.0 | 93.03 Neigh | 0.04152 | 0.04152 | 0.04152 | 0.0 | 1.30 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 0.76 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.04 Other | | 0.1548 | | | 4.86 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1645939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645939 -12.438239 -12.438239 7.4790718 -1.7802937 0.1176579 24.099851 -12.438239 0 1646000 -12.438537 -12.438537 -0.21766858 -0.40847799 0.052063334 -0.2965911 -12.438537 0 1646100 -12.438543 -12.438543 0.019748936 0.062579848 0.093828303 -0.097161342 -12.438543 0 1646200 -12.438543 -12.438543 0.11549002 0.15424519 0.10954824 0.082676631 -12.438543 0 1646300 -12.438544 -12.438544 0.032290279 0.029648181 0.076208001 -0.0089853451 -12.438544 0 1646400 -12.438544 -12.438544 -0.028331743 0.0026298038 -0.039082846 -0.048542188 -12.438544 0 1646500 -12.438544 -12.438544 -0.011776356 -0.010248311 -0.026790731 0.0017099747 -12.438544 0 1646600 -12.438544 -12.438544 -0.00066255798 -0.001965407 0.00065867722 -0.00068094416 -12.438544 0 1646700 -12.438544 -12.438544 0.00066703692 0.00052536746 0.00035771047 0.0011180328 -12.438544 0 1646800 -12.438544 -12.438544 -0.0011206692 -0.0013678234 -0.0011528185 -0.0008413657 -12.438544 0 1646900 -12.438544 -12.438544 1.1838496e-05 4.3049206e-05 -6.5934612e-06 -9.402554e-07 -12.438544 0 1647000 -12.438544 -12.438544 -2.135124e-08 8.7620697e-07 2.2795827e-06 -3.2198434e-06 -12.438544 0 1647100 -12.438544 -12.438544 -1.8181747e-07 -1.0917595e-07 -2.5256695e-07 -1.837095e-07 -12.438544 0 1647200 -12.438544 -12.438544 -5.8736968e-09 -1.3745251e-09 -1.1766594e-09 -1.5069906e-08 -12.438544 0 1647231 -12.438544 -12.438544 -5.7774359e-10 -1.4435752e-09 -1.0698176e-10 -1.8267384e-10 -12.438544 0 Loop time of 4.52616 on 1 procs for 1292 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 = -12.438239081 -12.4385438397 -12.4385438397 Force two-norm initial, final = 0.0808287 5.02012e-12 Force max component initial, final = 0.0792367 4.74793e-12 Final line search alpha, max atom move = 1 4.74793e-12 Iterations, force evaluations = 1292 2577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2469 | 4.2469 | 4.2469 | 0.0 | 93.83 Neigh | 0.0094156 | 0.0094156 | 0.0094156 | 0.0 | 0.21 Comm | 0.068108 | 0.068108 | 0.068108 | 0.0 | 1.50 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.01 Modify | 0.0023646 | 0.0023646 | 0.0023646 | 0.0 | 0.05 Other | | 0.1989 | | | 4.40 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1647231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647231 -12.435231 -12.435231 5.7144729 -1.4909545 0.10015861 18.534215 -12.435231 0 1647300 -12.435412 -12.435412 0.2166452 0.93326691 -0.44469098 0.16135967 -12.435412 0 1647400 -12.435413 -12.435413 -0.0028392983 0.047125172 -0.027677023 -0.027966044 -12.435413 0 1647500 -12.435414 -12.435414 0.012222649 0.024596689 -0.0061320937 0.018203351 -12.435414 0 1647600 -12.435414 -12.435414 -0.0053177884 -0.0058799943 -0.0043726798 -0.0057006912 -12.435414 0 1647700 -12.435414 -12.435414 -0.00018481657 -0.00028564917 -0.00020845496 -6.0345593e-05 -12.435414 0 1647775 -12.435414 -12.435414 -7.0856176e-07 -3.431781e-07 7.8938444e-08 -1.8614456e-06 -12.435414 0 Loop time of 2.03004 on 1 procs for 544 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4352306464 -12.4354135078 -12.4354135078 Force two-norm initial, final = 0.0621963 7.57252e-09 Force max component initial, final = 0.0609574 6.12216e-09 Final line search alpha, max atom move = 1 6.12216e-09 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9239 | 1.9239 | 1.9239 | 0.0 | 94.77 Neigh | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.91 Comm | 0.033864 | 0.033864 | 0.033864 | 0.0 | 1.67 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Other | | 0.05267 | | | 2.59 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1647775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647775 -12.433089 -12.433089 4.0457146 -1.1171303 0.070483181 13.183791 -12.433089 0 1647800 -12.433174 -12.433174 2.1870857 2.1963579 -0.42955784 4.7944571 -12.433174 0 1647900 -12.433183 -12.433183 0.012967138 0.025209294 0.0021524519 0.011539669 -12.433183 0 1648000 -12.433183 -12.433183 0.0082687015 -0.0016964113 0.019649518 0.0068529977 -12.433183 0 1648100 -12.433183 -12.433183 0.0055104786 -0.015831673 0.014291247 0.018071862 -12.433183 0 1648200 -12.433183 -12.433183 0.0044658902 0.0053751893 0.0040778556 0.0039446257 -12.433183 0 1648300 -12.433183 -12.433183 0.0010762701 0.00087244221 0.0014164761 0.00093989189 -12.433183 0 1648400 -12.433183 -12.433183 0.00094645486 0.00093968166 0.00097600878 0.00092367415 -12.433183 0 1648500 -12.433183 -12.433183 -5.838254e-05 -5.9942713e-05 -8.987759e-06 -0.00010621715 -12.433183 0 1648600 -12.433183 -12.433183 1.9533415e-07 2.0827543e-06 -9.7519058e-07 -5.2156126e-07 -12.433183 0 1648700 -12.433183 -12.433183 4.9488977e-08 -2.2682608e-09 9.4550586e-08 5.6184604e-08 -12.433183 0 1648704 -12.433183 -12.433183 1.051406e-09 -1.0131909e-08 3.0870446e-08 -1.7584319e-08 -12.433183 0 Loop time of 2.73753 on 1 procs for 929 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 = -12.4330890527 -12.4331830365 -12.4331830365 Force two-norm initial, final = 0.0442591 1.34211e-10 Force max component initial, final = 0.0433713 1.01573e-10 Final line search alpha, max atom move = 1 1.01573e-10 Iterations, force evaluations = 929 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5628 | 2.5628 | 2.5628 | 0.0 | 93.62 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 0.14 Comm | 0.03913 | 0.03913 | 0.03913 | 0.0 | 1.43 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.06 Other | | 0.13 | | | 4.75 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1648704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648704 -12.43178 -12.43178 2.4600676 -0.69518794 0.034781912 8.0406089 -12.43178 0 1648800 -12.431815 -12.431815 -0.012794574 -0.087619681 0.065216938 -0.015980978 -12.431815 0 1648900 -12.431815 -12.431815 -0.0020016436 -0.00069606402 -0.0035482019 -0.001760665 -12.431815 0 1649000 -12.431815 -12.431815 -0.013794671 -0.015045073 -0.015418229 -0.01092071 -12.431815 0 1649100 -12.431815 -12.431815 8.6763157e-05 0.00013345972 5.2848525e-05 7.3981231e-05 -12.431815 0 1649200 -12.431815 -12.431815 2.7236738e-05 -9.6132248e-07 -7.3976509e-05 0.00015664805 -12.431815 0 1649204 -12.431815 -12.431815 8.3288513e-06 -4.0677515e-06 1.5316006e-05 1.3738299e-05 -12.431815 0 Loop time of 1.70758 on 1 procs for 500 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4317796873 -12.4318152327 -12.4318152327 Force two-norm initial, final = 0.0269979 8.92969e-08 Force max component initial, final = 0.0264564 5.04003e-08 Final line search alpha, max atom move = 0.5 2.52002e-08 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6329 | 1.6329 | 1.6329 | 0.0 | 95.63 Neigh | 0.0032423 | 0.0032423 | 0.0032423 | 0.0 | 0.19 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 0.80 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.04 Other | | 0.05681 | | | 3.33 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1649204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649204 -12.431281 -12.431281 0.94140111 -0.25328281 -0.00341775 3.0809039 -12.431281 0 1649300 -12.431286 -12.431286 0.011850064 0.089299325 0.039294691 -0.093043823 -12.431286 0 1649400 -12.431286 -12.431286 0.0010874075 -0.0032765206 0.0016202005 0.0049185426 -12.431286 0 1649500 -12.431286 -12.431286 0.007590127 0.015692312 0.0035050899 0.0035729793 -12.431286 0 1649600 -12.431286 -12.431286 -0.00026371372 -5.3515056e-05 0.0011449749 -0.0018826011 -12.431286 0 1649700 -12.431286 -12.431286 -4.0086278e-06 1.3094836e-05 5.3149803e-05 -7.8270523e-05 -12.431286 0 1649800 -12.431286 -12.431286 7.0519264e-07 1.7950791e-06 1.0015544e-06 -6.8105557e-07 -12.431286 0 1649891 -12.431286 -12.431286 -4.4413831e-08 -6.0587969e-08 -2.2892682e-08 -4.9760842e-08 -12.431286 0 Loop time of 2.58039 on 1 procs for 687 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 = -12.4312810114 -12.4312863224 -12.4312863224 Force two-norm initial, final = 0.0103414 2.71567e-10 Force max component initial, final = 0.0101384 1.99388e-10 Final line search alpha, max atom move = 1 1.99388e-10 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 96.07 Neigh | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.07 Comm | 0.036881 | 0.036881 | 0.036881 | 0.0 | 1.43 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.05 Other | | 0.06149 | | | 2.38 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649891 -12.431585 -12.431585 -0.52741186 0.18576295 -0.042056897 -1.7259416 -12.431585 0 1649900 -12.431586 -12.431586 -0.7088141 -1.1381262 -0.32002847 -0.6682876 -12.431586 0 1650000 -12.431587 -12.431587 0.0015699675 -0.00029682427 0.0021311534 0.0028755733 -12.431587 0 1650100 -12.431587 -12.431587 0.0015118329 0.00090314248 0.0018319126 0.0018004436 -12.431587 0 1650200 -12.431587 -12.431587 0.0019866263 0.0017741771 0.0022835066 0.0019021953 -12.431587 0 1650246 -12.431587 -12.431587 -5.7299434e-08 1.2414119e-06 -3.2359879e-07 -1.0897114e-06 -12.431587 0 Loop time of 1.16004 on 1 procs for 355 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4315851251 -12.431586822 -12.431586822 Force two-norm initial, final = 0.00580836 1.48535e-07 Force max component initial, final = 0.00567986 2.49799e-08 Final line search alpha, max atom move = 0.5 1.24899e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 96.56 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.06 Comm | 0.0094426 | 0.0094426 | 0.0094426 | 0.0 | 0.81 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.04 Other | | 0.02917 | | | 2.51 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1650246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650246 -12.432698 -12.432698 -1.9631132 0.60204615 -0.079542034 -6.4118436 -12.432698 0 1650300 -12.432721 -12.432721 -0.56527533 -0.33996109 -0.52782168 -0.82804321 -12.432721 0 1650400 -12.432722 -12.432722 -0.0010853278 -0.0042710066 -0.0027848837 0.003799907 -12.432722 0 1650500 -12.432722 -12.432722 -0.00018350365 -0.0006285003 0.00045027929 -0.00037228995 -12.432722 0 Loop time of 1.05294 on 1 procs for 254 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 = -12.4326979321 -12.432721798 -12.432721798 Force two-norm initial, final = 0.0215449 2.84391e-06 Force max component initial, final = 0.0211 2.06805e-06 Final line search alpha, max atom move = 1 2.06805e-06 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96237 | 0.96237 | 0.96237 | 0.0 | 91.40 Neigh | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.15 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 1.99 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.04 Other | | 0.06747 | | | 6.41 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1650500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650500 -12.434639 -12.434639 -3.3814752 0.97595772 -0.11375854 -11.006625 -12.434639 0 1650600 -12.434706 -12.434706 -0.2719258 0.055149016 -0.37152696 -0.49939944 -12.434706 0 1650700 -12.434709 -12.434709 0.12900304 0.35986629 0.080986388 -0.053843554 -12.434709 0 1650800 -12.43471 -12.43471 0.15562444 0.24691672 0.16903369 0.050922916 -12.43471 0 1650900 -12.434711 -12.434711 -0.044406196 -0.0051642469 -0.088538727 -0.039515614 -12.434711 0 1651000 -12.434711 -12.434711 -0.0094501204 0.024118075 -0.0031963091 -0.049272127 -12.434711 0 1651100 -12.434711 -12.434711 0.019753331 0.029129279 0.011344892 0.018785822 -12.434711 0 1651200 -12.434711 -12.434711 -0.00018373763 0.00067605764 -0.0031737023 0.0019464318 -12.434711 0 1651300 -12.434711 -12.434711 0.0063636667 0.0070171351 0.0064524168 0.0056214481 -12.434711 0 1651400 -12.434711 -12.434711 0.00011395917 -0.00016314817 0.00046333891 4.168676e-05 -12.434711 0 1651441 -12.434711 -12.434711 -0.00020875177 0.00050502512 -0.00072783059 -0.00040344983 -12.434711 0 Loop time of 3.27872 on 1 procs for 941 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 = -12.4346389962 -12.4347107102 -12.4347107102 Force two-norm initial, final = 0.0369657 3.21304e-06 Force max component initial, final = 0.0362171 2.39456e-06 Final line search alpha, max atom move = 1 2.39456e-06 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.079 | 3.079 | 3.079 | 0.0 | 93.91 Neigh | 0.0049202 | 0.0049202 | 0.0049202 | 0.0 | 0.15 Comm | 0.041359 | 0.041359 | 0.041359 | 0.0 | 1.26 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.04 Other | | 0.1518 | | | 4.63 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: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 1651441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651441 -12.437441 -12.437441 -4.7956958 1.2899378 -0.1442811 -15.532744 -12.437441 0 1651500 -12.437582 -12.437582 0.56311926 0.59476038 0.57914801 0.51544939 -12.437582 0 1651600 -12.437586 -12.437586 0.30871022 0.064846847 0.27725934 0.58402448 -12.437586 0 1651700 -12.437587 -12.437587 0.010404513 -0.037415026 -0.04654062 0.11516918 -12.437587 0 1651800 -12.437587 -12.437587 0.054750532 0.05563146 0.050616554 0.058003583 -12.437587 0 1651900 -12.437587 -12.437587 -0.008254526 0.016246068 -0.020275422 -0.020734224 -12.437587 0 1652000 -12.437587 -12.437587 0.012915883 0.0065203193 0.021120991 0.011106338 -12.437587 0 1652100 -12.437587 -12.437587 -0.0023782575 -0.0039543468 -0.0075668901 0.0043864644 -12.437587 0 1652200 -12.437587 -12.437587 -0.010750294 -0.012757724 -0.010761973 -0.0087311861 -12.437587 0 1652272 -12.437587 -12.437587 -0.001593272 -0.001504959 -0.0018828302 -0.0013920269 -12.437587 0 Loop time of 2.91 on 1 procs for 831 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 = -12.4374409683 -12.4375867278 -12.4375867278 Force two-norm initial, final = 0.0521403 9.15996e-06 Force max component initial, final = 0.0511018 6.19309e-06 Final line search alpha, max atom move = 1 6.19309e-06 Iterations, force evaluations = 831 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7335 | 2.7335 | 2.7335 | 0.0 | 93.94 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 0.93 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 0.81 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.04 Other | | 0.1244 | | | 4.27 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1652272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652272 -12.441148 -12.441148 -6.2175528 1.5162433 -0.16525637 -20.003645 -12.441148 0 1652300 -12.441369 -12.441369 -0.08936202 0.9021728 -1.1102835 -0.05997536 -12.441369 0 1652400 -12.441395 -12.441395 -0.069152133 0.014679658 -0.092630898 -0.12950516 -12.441395 0 1652500 -12.441395 -12.441395 -0.066266247 -0.1073157 -0.08591342 -0.0055696249 -12.441395 0 1652600 -12.441395 -12.441395 -0.0044162515 0.0012777065 -0.009299975 -0.0052264859 -12.441395 0 1652700 -12.441395 -12.441395 -0.00025871177 -0.00033409843 -0.00010158696 -0.00034044992 -12.441395 0 1652753 -12.441395 -12.441395 0.00044315369 2.9744345e-05 0.00066959734 0.00063011939 -12.441395 0 Loop time of 1.47108 on 1 procs for 481 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 = -12.4411482158 -12.4413950684 -12.4413950684 Force two-norm initial, final = 0.0671073 3.03562e-06 Force max component initial, final = 0.0657953 2.20182e-06 Final line search alpha, max atom move = 1 2.20182e-06 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 94.48 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 1.89 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 0.92 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.04 Other | | 0.03913 | | | 2.66 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1652753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652753 -12.445822 -12.445822 -6.9748013 2.5251461 -0.062934993 -23.386615 -12.445822 0 1652800 -12.446173 -12.446173 -0.40130479 0.53373699 -0.72428368 -1.0133677 -12.446173 0 1652900 -12.446189 -12.446189 0.23246531 0.17180757 0.49872231 0.026866053 -12.446189 0 1653000 -12.446189 -12.446189 -0.0095272034 -0.061232724 0.018389032 0.014262082 -12.446189 0 1653100 -12.446189 -12.446189 -0.026867993 -0.014843608 -0.051988609 -0.01377176 -12.446189 0 1653200 -12.446189 -12.446189 -0.018321169 -0.091276843 -0.020271372 0.056584707 -12.446189 0 1653300 -12.446189 -12.446189 0.004802925 0.0040651217 0.0054294431 0.0049142103 -12.446189 0 1653400 -12.446189 -12.446189 -0.0001703795 5.0056738e-05 -0.00025528778 -0.00030590745 -12.446189 0 1653449 -12.446189 -12.446189 4.8754781e-05 -9.9100389e-05 -7.477297e-05 0.0003201377 -12.446189 0 Loop time of 1.81408 on 1 procs for 696 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 = -12.4458215616 -12.4461894053 -12.4461894053 Force two-norm initial, final = 0.0787582 1.23526e-06 Force max component initial, final = 0.0768991 1.05266e-06 Final line search alpha, max atom move = 1 1.05266e-06 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 91.52 Neigh | 0.015375 | 0.015375 | 0.015375 | 0.0 | 0.85 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 2.09 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.06 Other | | 0.09913 | | | 5.46 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1653449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653449 -12.451546 -12.451546 -8.4398833 2.4816144 -0.04371465 -27.75755 -12.451546 0 1653500 -12.452041 -12.452041 0.6474897 0.38622042 0.90105315 0.65519553 -12.452041 0 1653600 -12.452059 -12.452059 0.012292553 0.012000628 0.00059117838 0.024285854 -12.452059 0 1653700 -12.45206 -12.45206 -0.013492363 -0.02622803 -0.049247062 0.034998004 -12.45206 0 1653800 -12.45206 -12.45206 0.0029940892 0.0025894545 0.0066536608 -0.00026084781 -12.45206 0 1653900 -12.45206 -12.45206 1.2504184e-05 0.0020270611 -0.0019518686 -3.7679959e-05 -12.45206 0 1654000 -12.45206 -12.45206 -1.4724957e-05 -1.985326e-05 6.431247e-06 -3.0752858e-05 -12.45206 0 1654100 -12.45206 -12.45206 5.9203788e-08 4.4460475e-06 -7.4377748e-07 -3.5246587e-06 -12.45206 0 1654126 -12.45206 -12.45206 1.0933864e-06 3.9134982e-07 9.4393752e-07 1.944872e-06 -12.45206 0 Loop time of 2.07871 on 1 procs for 677 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 = -12.4515462812 -12.4520598583 -12.4520598583 Force two-norm initial, final = 0.0932886 7.25385e-09 Force max component initial, final = 0.0912375 6.39277e-09 Final line search alpha, max atom move = 1 6.39277e-09 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9488 | 1.9488 | 1.9488 | 0.0 | 93.75 Neigh | 0.0085597 | 0.0085597 | 0.0085597 | 0.0 | 0.41 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 0.93 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.016225 | 0.016225 | 0.016225 | 0.0 | 0.78 Other | | 0.08561 | | | 4.12 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1654126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654126 -12.458341 -12.458341 -9.8571321 2.2811721 -0.013384229 -31.839184 -12.458341 0 1654200 -12.459 -12.459 -1.8088494 -3.8289144 -2.0115114 0.41387774 -12.459 0 1654300 -12.459029 -12.459029 -0.17285037 -0.24778695 -0.038341981 -0.23242219 -12.459029 0 1654400 -12.45903 -12.45903 0.22668551 0.15313696 0.34220999 0.1847096 -12.45903 0 1654500 -12.459031 -12.459031 0.10139921 -0.024791492 0.10704544 0.22194367 -12.459031 0 1654600 -12.459031 -12.459031 -0.025069864 -0.036431528 -0.028638151 -0.010139913 -12.459031 0 1654700 -12.459031 -12.459031 0.0016139501 0.021908592 -0.0053454766 -0.011721265 -12.459031 0 1654800 -12.459031 -12.459031 0.0086618693 0.0068258178 0.0041975334 0.014962257 -12.459031 0 1654900 -12.459031 -12.459031 -0.00023346437 -0.00038772382 -0.00047719483 0.00016452552 -12.459031 0 1655000 -12.459031 -12.459031 0.00013296904 1.3332612e-05 2.9888296e-05 0.00035568621 -12.459031 0 1655100 -12.459031 -12.459031 4.502574e-07 4.5011508e-07 8.3977151e-07 6.0885591e-08 -12.459031 0 1655200 -12.459031 -12.459031 1.3022127e-09 -1.0267893e-08 -3.8400605e-09 1.8014591e-08 -12.459031 0 1655300 -12.459031 -12.459031 3.9306884e-09 3.6814878e-09 4.7019523e-09 3.4086252e-09 -12.459031 0 1655314 -12.459031 -12.459031 9.5078596e-10 1.2511423e-09 6.9317022e-09 -5.3304866e-09 -12.459031 0 Loop time of 4.14512 on 1 procs for 1188 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 = -12.4583414721 -12.4590311474 -12.4590311474 Force two-norm initial, final = 0.10684 2.92013e-11 Force max component initial, final = 0.10461 2.27651e-11 Final line search alpha, max atom move = 1 2.27651e-11 Iterations, force evaluations = 1188 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9313 | 3.9313 | 3.9313 | 0.0 | 94.84 Neigh | 0.019268 | 0.019268 | 0.019268 | 0.0 | 0.46 Comm | 0.056954 | 0.056954 | 0.056954 | 0.0 | 1.37 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Modify | 0.0019643 | 0.0019643 | 0.0019643 | 0.0 | 0.05 Other | | 0.1351 | | | 3.26 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1655314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655314 -12.466222 -12.466222 -12.218706 0.54333895 0.19565686 -37.395115 -12.466222 0 1655400 -12.46714 -12.46714 -1.7389911 0.98402533 -1.5668872 -4.6341115 -12.46714 0 1655500 -12.467147 -12.467147 -0.10642215 -0.084421152 0.20779025 -0.44263554 -12.467147 0 1655600 -12.467149 -12.467149 0.24334847 0.1441609 0.2596324 0.32625212 -12.467149 0 1655700 -12.46715 -12.46715 0.011698569 -0.0090159893 0.047439312 -0.0033276158 -12.46715 0 1655800 -12.46715 -12.46715 0.0042474115 -0.00032422423 -0.0022263763 0.015292835 -12.46715 0 1655900 -12.46715 -12.46715 2.7422753e-05 0.0001620645 -0.00032334365 0.00024354741 -12.46715 0 1655904 -12.46715 -12.46715 -3.8336015e-05 -5.2233509e-05 -3.7336387e-05 -2.5438148e-05 -12.46715 0 Loop time of 2.50344 on 1 procs for 590 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4662218668 -12.4671503798 -12.4671503798 Force two-norm initial, final = 0.124993 2.57099e-07 Force max component initial, final = 0.122806 1.71424e-07 Final line search alpha, max atom move = 0.5 8.57121e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3212 | 2.3212 | 2.3212 | 0.0 | 92.72 Neigh | 0.01685 | 0.01685 | 0.01685 | 0.0 | 0.67 Comm | 0.061942 | 0.061942 | 0.061942 | 0.0 | 2.47 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.016858 | 0.016858 | 0.016858 | 0.0 | 0.67 Other | | 0.08642 | | | 3.45 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1655904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655904 -12.47533 -12.47533 -13.872313 -1.1727981 0.3861807 -40.830321 -12.47533 0 1656000 -12.47645 -12.47645 0.29223817 0.4820435 -0.089031328 0.48370233 -12.47645 0 1656100 -12.476454 -12.476454 0.019451526 0.031412495 0.017995969 0.0089461146 -12.476454 0 1656200 -12.476454 -12.476454 -0.015332554 -0.031990614 -0.0099601223 -0.0040469268 -12.476454 0 1656300 -12.476454 -12.476454 -0.0028370048 -0.0061420313 -0.0036515112 0.0012825282 -12.476454 0 1656400 -12.476454 -12.476454 -0.00015045406 -0.00017438327 -0.00032689032 4.9911413e-05 -12.476454 0 1656442 -12.476454 -12.476454 -3.1181464e-05 -1.1967022e-05 8.0818831e-07 -8.2385559e-05 -12.476454 0 Loop time of 2.39848 on 1 procs for 538 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 = -12.4753300572 -12.4764540238 -12.4764540238 Force two-norm initial, final = 0.136513 3.21523e-07 Force max component initial, final = 0.134009 2.70406e-07 Final line search alpha, max atom move = 1 2.70406e-07 Iterations, force evaluations = 538 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1728 | 2.1728 | 2.1728 | 0.0 | 90.59 Neigh | 0.035493 | 0.035493 | 0.035493 | 0.0 | 1.48 Comm | 0.032094 | 0.032094 | 0.032094 | 0.0 | 1.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.04 Other | | 0.157 | | | 6.55 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1656442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656442 -12.485405 -12.485405 -14.158607 -1.4452992 0.91489804 -41.945419 -12.485405 0 1656500 -12.486612 -12.486612 0.11531654 0.075655595 0.0056918542 0.26460217 -12.486612 0 1656600 -12.486646 -12.486646 0.070442535 0.062358884 0.064935132 0.08403359 -12.486646 0 1656700 -12.486648 -12.486648 0.06181939 0.059608827 0.017010048 0.1088393 -12.486648 0 1656800 -12.486649 -12.486649 -0.034230773 0.049065241 0.036168122 -0.18792568 -12.486649 0 1656900 -12.48665 -12.48665 -0.031668867 -0.069519435 -0.05225383 0.026766665 -12.48665 0 1657000 -12.48665 -12.48665 -0.0041673089 -0.016607234 -0.0086436336 0.012748941 -12.48665 0 1657100 -12.48665 -12.48665 -0.00065607633 -0.0004791068 -0.0034872711 0.001998149 -12.48665 0 1657200 -12.48665 -12.48665 0.00034139061 -0.00012353446 0.00031781086 0.00082989543 -12.48665 0 1657300 -12.48665 -12.48665 -8.9150967e-05 0.00018571538 -8.0846325e-05 -0.00037232196 -12.48665 0 1657364 -12.48665 -12.48665 5.488826e-05 0.00011063291 4.4010796e-05 1.0021079e-05 -12.48665 0 Loop time of 4.02179 on 1 procs for 922 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 = -12.485405249 -12.4866497103 -12.4866497103 Force two-norm initial, final = 0.14038 4.40616e-07 Force max component initial, final = 0.137584 3.62619e-07 Final line search alpha, max atom move = 1 3.62619e-07 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6513 | 3.6513 | 3.6513 | 0.0 | 90.79 Neigh | 0.065679 | 0.065679 | 0.065679 | 0.0 | 1.63 Comm | 0.077116 | 0.077116 | 0.077116 | 0.0 | 1.92 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.05 Other | | 0.2255 | | | 5.61 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1657364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657364 -12.495923 -12.495923 -14.109614 -2.2472472 1.7688972 -41.850491 -12.495923 0 1657400 -12.497049 -12.497049 -1.235021 -2.2055188 -1.8526197 0.35307563 -12.497049 0 1657500 -12.497176 -12.497176 0.16425271 -0.44134871 0.65861095 0.2754959 -12.497176 0 1657600 -12.497181 -12.497181 0.0093477517 -0.010027237 0.022992964 0.015077528 -12.497181 0 1657700 -12.497181 -12.497181 0.013592724 0.023783533 0.016109497 0.00088514005 -12.497181 0 1657800 -12.497181 -12.497181 0.040197062 0.038795616 0.021213129 0.060582443 -12.497181 0 1657900 -12.497181 -12.497181 0.00025640056 0.0014003222 0.00082088097 -0.0014520015 -12.497181 0 1658000 -12.497181 -12.497181 -0.000435387 -0.00048459749 -0.000573496 -0.00024806751 -12.497181 0 1658083 -12.497181 -12.497181 5.5209752e-06 3.9306125e-06 1.122239e-05 1.4099231e-06 -12.497181 0 Loop time of 3.03312 on 1 procs for 719 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4959232599 -12.4971806047 -12.4971806047 Force two-norm initial, final = 0.140272 5.84807e-07 Force max component initial, final = 0.137186 1.08019e-07 Final line search alpha, max atom move = 0.5 5.40093e-08 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7851 | 2.7851 | 2.7851 | 0.0 | 91.82 Neigh | 0.061097 | 0.061097 | 0.061097 | 0.0 | 2.01 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 0.82 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.04 Other | | 0.1606 | | | 5.29 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658083 -12.506073 -12.506073 -14.029514 -5.2246513 2.2403957 -39.104287 -12.506073 0 1658100 -12.507004 -12.507004 -8.8052051 -3.131065 -19.389051 -3.8954998 -12.507004 0 1658200 -12.507179 -12.507179 -0.081633976 -0.42518158 0.13440474 0.045874913 -12.507179 0 1658300 -12.507184 -12.507184 0.0045435344 -0.0073807366 0.00158244 0.0194289 -12.507184 0 1658400 -12.507184 -12.507184 0.0059239396 0.005524872 -0.0001995463 0.012446493 -12.507184 0 1658500 -12.507184 -12.507184 0.0083273338 0.0092364989 0.0045550116 0.011190491 -12.507184 0 1658600 -12.507184 -12.507184 -0.0017198817 -0.0026562574 -0.0019278688 -0.00057551903 -12.507184 0 1658700 -12.507184 -12.507184 2.5487901e-05 5.2430875e-05 5.4952198e-05 -3.091937e-05 -12.507184 0 1658800 -12.507184 -12.507184 3.8702232e-06 7.2025196e-06 6.3070232e-06 -1.8988733e-06 -12.507184 0 1658900 -12.507184 -12.507184 2.4934975e-06 2.1781456e-06 5.1094952e-06 1.9285159e-07 -12.507184 0 1658948 -12.507184 -12.507184 -2.7477624e-06 -4.3692763e-06 -2.2739437e-06 -1.6000673e-06 -12.507184 0 Loop time of 2.89362 on 1 procs for 865 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 = -12.5060732983 -12.5071843622 -12.5071843622 Force two-norm initial, final = 0.13211 1.72028e-08 Force max component initial, final = 0.128108 1.43051e-08 Final line search alpha, max atom move = 1 1.43051e-08 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7081 | 2.7081 | 2.7081 | 0.0 | 93.59 Neigh | 0.04983 | 0.04983 | 0.04983 | 0.0 | 1.72 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 1.37 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.01 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.05 Other | | 0.09436 | | | 3.26 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1658948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658948 -12.514746 -12.514746 -11.517902 -7.0459194 4.5941723 -32.101958 -12.514746 0 1659000 -12.515487 -12.515487 -0.67932704 -0.1698303 -0.38219486 -1.485956 -12.515487 0 1659100 -12.515537 -12.515537 0.0084746178 0.088401171 -0.06043059 -0.0025467279 -12.515537 0 1659200 -12.515537 -12.515537 -0.0017189334 -0.057128715 0.0027317932 0.049240121 -12.515537 0 1659300 -12.515537 -12.515537 -0.0012503511 -0.0012503833 -0.0019954995 -0.00050517054 -12.515537 0 1659400 -12.515537 -12.515537 6.6293378e-05 3.8861328e-05 9.1354552e-05 6.8664254e-05 -12.515537 0 1659429 -12.515537 -12.515537 -3.1397527e-06 4.6359465e-06 -1.51178e-05 1.0625949e-06 -12.515537 0 Loop time of 1.70004 on 1 procs for 481 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 = -12.51474604 -12.5155373518 -12.5155373518 Force two-norm initial, final = 0.110862 1.01359e-07 Force max component initial, final = 0.10511 4.94713e-08 Final line search alpha, max atom move = 1 4.94713e-08 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5873 | 1.5873 | 1.5873 | 0.0 | 93.37 Neigh | 0.036144 | 0.036144 | 0.036144 | 0.0 | 2.13 Comm | 0.015899 | 0.015899 | 0.015899 | 0.0 | 0.94 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.05 Other | | 0.05969 | | | 3.51 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1659429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659429 -12.520675 -12.520675 -7.7808737 -8.8996448 6.7755246 -21.218501 -12.520675 0 1659500 -12.520991 -12.520991 0.61164304 1.1067189 -0.45590428 1.1841145 -12.520991 0 1659600 -12.520997 -12.520997 0.16075264 0.31569697 0.21565132 -0.049090379 -12.520997 0 1659700 -12.520998 -12.520998 -0.012643698 -0.029160228 -0.033245148 0.024474282 -12.520998 0 1659800 -12.520998 -12.520998 0.01657856 -0.0025227005 0.0021055157 0.050152864 -12.520998 0 1659900 -12.520998 -12.520998 0.0083730521 0.012295805 0.014943228 -0.0021198771 -12.520998 0 1659999 -12.520998 -12.520998 -0.00019972507 -0.00036140094 -0.000328613 9.0838727e-05 -12.520998 0 Loop time of 1.66333 on 1 procs for 570 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 = -12.5206748831 -12.5209978201 -12.5209978201 Force two-norm initial, final = 0.079872 1.68848e-06 Force max component initial, final = 0.0694431 1.18259e-06 Final line search alpha, max atom move = 1 1.18259e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 91.63 Neigh | 0.050352 | 0.050352 | 0.050352 | 0.0 | 3.03 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 1.05 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.05 Other | | 0.07046 | | | 4.24 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1659999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659999 -12.522889 -12.522889 -2.8891537 -9.9320781 8.8750699 -7.6104528 -12.522889 0 1660000 -12.522897 -12.522897 2.9053338 1.3270605 4.1228475 3.2660936 -12.522897 0 1660100 -12.522935 -12.522935 0.015463517 0.025724081 -0.023733603 0.044400073 -12.522935 0 1660200 -12.522935 -12.522935 0.010679782 0.01205839 -0.018218248 0.038199203 -12.522935 0 1660300 -12.522935 -12.522935 -0.013983133 -0.03066923 -0.0098756415 -0.0014045279 -12.522935 0 1660400 -12.522935 -12.522935 0.0021507712 0.006630312 0.0048195702 -0.0049975687 -12.522935 0 1660500 -12.522935 -12.522935 5.6228436e-05 0.00021283499 2.9679929e-05 -7.3829612e-05 -12.522935 0 1660531 -12.522935 -12.522935 -0.00022812339 -0.00041598206 -0.00022110843 -4.7279691e-05 -12.522935 0 Loop time of 2.26156 on 1 procs for 532 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 = -12.5228887869 -12.5229352901 -12.5229352901 Force two-norm initial, final = 0.0504747 1.58361e-06 Force max component initial, final = 0.0324967 1.36121e-06 Final line search alpha, max atom move = 1 1.36121e-06 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1439 | 2.1439 | 2.1439 | 0.0 | 94.80 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.16 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 1.44 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.04 Other | | 0.08036 | | | 3.55 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1660531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660531 -12.521631 -12.521631 1.9014518 -9.952456 10.301596 5.3552154 -12.521631 0 1660600 -12.521657 -12.521657 -0.34888331 0.14989876 -0.22130161 -0.97524708 -12.521657 0 1660700 -12.521658 -12.521658 0.011681741 -0.10450956 -0.020570956 0.16012574 -12.521658 0 1660800 -12.521658 -12.521658 0.033819082 0.065432106 0.018937033 0.017088108 -12.521658 0 1660900 -12.521658 -12.521658 0.009566483 0.0096202213 0.0096639615 0.0094152661 -12.521658 0 1661000 -12.521658 -12.521658 0.010891303 0.014089027 0.015288088 0.0032967935 -12.521658 0 1661100 -12.521658 -12.521658 0.0015434656 0.00019543096 0.0050701917 -0.00063522593 -12.521658 0 1661200 -12.521658 -12.521658 7.6958119e-06 -7.1055151e-05 0.0001525521 -5.840951e-05 -12.521658 0 1661239 -12.521658 -12.521658 -5.9703338e-07 2.4791718e-05 2.0184575e-05 -4.6767393e-05 -12.521658 0 Loop time of 2.64669 on 1 procs for 708 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 = -12.521631259 -12.5216581621 -12.5216581621 Force two-norm initial, final = 0.0501715 4.0356e-07 Force max component initial, final = 0.0337025 1.53e-07 Final line search alpha, max atom move = 1 1.53e-07 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4875 | 2.4875 | 2.4875 | 0.0 | 93.99 Neigh | 0.016418 | 0.016418 | 0.016418 | 0.0 | 0.62 Comm | 0.029204 | 0.029204 | 0.029204 | 0.0 | 1.10 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.05 Other | | 0.112 | | | 4.23 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661239 -12.524324 -12.524324 -4.363123 -0.93719208 -1.1596009 -10.992576 -12.524324 0 1661300 -12.524406 -12.524406 -0.06584657 -0.90337905 0.19453235 0.51130699 -12.524406 0 1661400 -12.524408 -12.524408 0.057966044 0.056131978 0.076262269 0.041503884 -12.524408 0 1661500 -12.524408 -12.524408 -0.012636541 -0.015329656 -0.0044259742 -0.018153993 -12.524408 0 1661600 -12.524408 -12.524408 -3.7727834e-05 0.00044456134 -0.00045509911 -0.00010264574 -12.524408 0 1661700 -12.524408 -12.524408 0.0035710221 0.0057725242 0.003227221 0.0017133212 -12.524408 0 1661800 -12.524408 -12.524408 -5.2457293e-05 -2.1750836e-05 -5.9787931e-05 -7.5833111e-05 -12.524408 0 1661900 -12.524408 -12.524408 3.6151126e-07 5.2880044e-07 -7.031834e-07 1.2589167e-06 -12.524408 0 1661949 -12.524408 -12.524408 -5.2837745e-09 -8.9069487e-09 -4.032769e-09 -2.9116057e-09 -12.524408 0 Loop time of 1.92028 on 1 procs for 710 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5243241436 -12.5244082497 -12.5244082497 Force two-norm initial, final = 0.0371045 6.82261e-10 Force max component initial, final = 0.0359653 1.74385e-10 Final line search alpha, max atom move = 0.5 8.71924e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8347 | 1.8347 | 1.8347 | 0.0 | 95.54 Neigh | 0.0037003 | 0.0037003 | 0.0037003 | 0.0 | 0.19 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 1.05 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.06 Other | | 0.0603 | | | 3.14 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1661949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661949 -12.521292 -12.521292 5.039381 -8.8917502 11.275319 12.734575 -12.521292 0 1662000 -12.5214 -12.5214 -0.094721073 0.10567417 -0.21196087 -0.17787652 -12.5214 0 1662100 -12.521403 -12.521403 0.0070232072 0.012232178 -0.023698024 0.032535467 -12.521403 0 1662200 -12.521403 -12.521403 0.0010745211 0.0012636213 0.001314811 0.00064513087 -12.521403 0 1662243 -12.521403 -12.521403 2.0416159e-05 6.5346858e-05 5.6206406e-05 -6.0304788e-05 -12.521403 0 Loop time of 1.19669 on 1 procs for 294 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5212921271 -12.5214034624 -12.5214034624 Force two-norm initial, final = 0.0634237 5.16091e-07 Force max component initial, final = 0.0416588 2.13854e-07 Final line search alpha, max atom move = 0.5 1.06927e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 93.91 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 1.64 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 2.18 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.02651 | | | 2.22 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1662243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662243 -12.516934 -12.516934 6.7843943 -8.4496874 10.703904 18.098966 -12.516934 0 1662300 -12.517141 -12.517141 0.58418402 0.88096106 0.65178587 0.21980513 -12.517141 0 1662400 -12.517143 -12.517143 0.14550678 0.14215989 0.34619561 -0.051835159 -12.517143 0 1662500 -12.517144 -12.517144 -0.011028181 -0.095326937 0.057992728 0.0042496664 -12.517144 0 1662600 -12.517144 -12.517144 0.019974062 0.066215703 0.030086737 -0.036380255 -12.517144 0 1662700 -12.517144 -12.517144 0.0064762389 -0.012604297 0.0095225522 0.022510462 -12.517144 0 1662800 -12.517144 -12.517144 -0.02083409 -0.01358271 -0.028737712 -0.020181848 -12.517144 0 1662900 -12.517144 -12.517144 0.0090019169 0.020954391 0.0090597344 -0.0030083746 -12.517144 0 1663000 -12.517144 -12.517144 0.00055162313 0.00061791199 0.00050909287 0.00052786451 -12.517144 0 1663100 -12.517144 -12.517144 0.00037031737 0.00034857938 0.00018493187 0.00057744085 -12.517144 0 1663105 -12.517144 -12.517144 -7.6381352e-05 -1.3434834e-05 -5.3357443e-05 -0.00016235178 -12.517144 0 Loop time of 2.83299 on 1 procs for 862 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5169339905 -12.5171442505 -12.5171442505 Force two-norm initial, final = 0.0752215 5.82581e-07 Force max component initial, final = 0.0592165 5.31154e-07 Final line search alpha, max atom move = 1 5.31154e-07 Iterations, force evaluations = 862 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6617 | 2.6617 | 2.6617 | 0.0 | 93.95 Neigh | 0.0064878 | 0.0064878 | 0.0064878 | 0.0 | 0.23 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 0.93 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.05 Other | | 0.1367 | | | 4.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1663105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663105 -12.512344 -12.512344 7.3264101 -6.8982068 9.3863015 19.491136 -12.512344 0 1663200 -12.512571 -12.512571 0.035453547 -0.1843864 -0.17486411 0.46561115 -12.512571 0 1663300 -12.512577 -12.512577 0.16022026 0.31083028 -0.21390404 0.38373454 -12.512577 0 1663400 -12.512579 -12.512579 -0.062231502 -0.0038405538 -0.36242245 0.1795685 -12.512579 0 1663500 -12.512581 -12.512581 0.092153309 0.13406235 0.046088492 0.096309085 -12.512581 0 1663600 -12.512581 -12.512581 0.0017190319 0.0019309594 -0.00012582442 0.0033519606 -12.512581 0 1663700 -12.512581 -12.512581 -0.00016612922 -5.2829778e-05 -1.1404278e-05 -0.00043415361 -12.512581 0 1663800 -12.512581 -12.512581 5.0410279e-05 -1.2586414e-05 6.0283644e-05 0.00010353361 -12.512581 0 1663811 -12.512581 -12.512581 -1.7825818e-08 1.0811432e-06 -8.2477977e-07 -3.0984092e-07 -12.512581 0 Loop time of 1.73313 on 1 procs for 706 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5123441061 -12.5125808999 -12.5125808999 Force two-norm initial, final = 0.0755347 6.66272e-08 Force max component initial, final = 0.0637848 1.96761e-08 Final line search alpha, max atom move = 0.5 9.83803e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 94.77 Neigh | 0.0092134 | 0.0092134 | 0.0092134 | 0.0 | 0.53 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 1.17 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.07 Other | | 0.05976 | | | 3.45 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1663811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663811 -12.508169 -12.508169 6.7634032 -5.3576573 7.6747794 17.973088 -12.508169 0 1663900 -12.508377 -12.508377 -0.00061504273 0.0096584584 -0.037674963 0.026171377 -12.508377 0 1664000 -12.508379 -12.508379 -0.006199801 -0.011147579 -0.0078498048 0.00039798088 -12.508379 0 1664100 -12.508379 -12.508379 -0.00057508928 0.0003475375 -9.9260354e-06 -0.0020628793 -12.508379 0 1664200 -12.508379 -12.508379 0.00019818957 0.0002804398 0.00020177169 0.00011235721 -12.508379 0 1664300 -12.508379 -12.508379 2.6408253e-05 2.2349808e-05 2.3357352e-05 3.3517599e-05 -12.508379 0 1664400 -12.508379 -12.508379 7.0596478e-06 -9.0709381e-06 1.9357156e-05 1.0892725e-05 -12.508379 0 1664500 -12.508379 -12.508379 -1.1096247e-07 3.1925195e-07 -1.8132964e-07 -4.7080973e-07 -12.508379 0 1664600 -12.508379 -12.508379 -4.878739e-08 3.9396745e-08 -2.1141601e-07 2.5657093e-08 -12.508379 0 1664700 -12.508379 -12.508379 -1.9029482e-11 -2.3596068e-11 -3.3745549e-11 2.5317076e-13 -12.508379 0 1664769 -12.508379 -12.508379 -6.0971145e-11 3.6525477e-11 -1.0630202e-10 -1.131369e-10 -12.508379 0 Loop time of 2.95048 on 1 procs for 958 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 = -12.5081690488 -12.5083790504 -12.5083790504 Force two-norm initial, final = 0.0674795 5.86942e-13 Force max component initial, final = 0.0588305 3.70304e-13 Final line search alpha, max atom move = 1 3.70304e-13 Iterations, force evaluations = 958 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7555 | 2.7555 | 2.7555 | 0.0 | 93.39 Neigh | 0.0080314 | 0.0080314 | 0.0080314 | 0.0 | 0.27 Comm | 0.030681 | 0.030681 | 0.030681 | 0.0 | 1.04 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.06 Other | | 0.1543 | | | 5.23 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1664769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664769 -12.504805 -12.504805 5.4937716 -3.8750552 5.7848501 14.57152 -12.504805 0 1664800 -12.50492 -12.50492 0.0092444823 -0.5579712 0.89579135 -0.31008671 -12.50492 0 1664900 -12.504933 -12.504933 -0.086916535 -0.56053353 -0.67611299 0.97589691 -12.504933 0 1665000 -12.504936 -12.504936 0.033959741 -0.09650871 0.074038213 0.12434972 -12.504936 0 1665100 -12.504936 -12.504936 -0.005864482 -0.013537612 -0.014403142 0.010347308 -12.504936 0 1665200 -12.504936 -12.504936 -0.00048012345 0.0034654711 0.0021257134 -0.0070315548 -12.504936 0 1665300 -12.504936 -12.504936 -0.008798231 -0.0097517028 -0.0058244555 -0.010818535 -12.504936 0 1665400 -12.504936 -12.504936 -0.0021822082 -0.0050691172 -0.0081722447 0.0066947373 -12.504936 0 1665500 -12.504936 -12.504936 0.0038419508 0.0027214649 0.0058275334 0.0029768542 -12.504936 0 1665600 -12.504936 -12.504936 -0.00014647886 -0.0001774523 -0.00014283012 -0.00011915416 -12.504936 0 1665631 -12.504936 -12.504936 -2.4169476e-05 -0.00020757332 8.2036357e-05 5.3028538e-05 -12.504936 0 Loop time of 2.3843 on 1 procs for 862 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 = -12.5048046834 -12.5049357268 -12.5049357268 Force two-norm initial, final = 0.0538093 8.03153e-07 Force max component initial, final = 0.0477082 6.7978e-07 Final line search alpha, max atom move = 1 6.7978e-07 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1939 | 2.1939 | 2.1939 | 0.0 | 92.01 Neigh | 0.0038235 | 0.0038235 | 0.0038235 | 0.0 | 0.16 Comm | 0.037385 | 0.037385 | 0.037385 | 0.0 | 1.57 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.05 Other | | 0.1477 | | | 6.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1665631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665631 -12.502403 -12.502403 3.5491772 -3.094785 3.554854 10.187463 -12.502403 0 1665700 -12.502467 -12.502467 0.18700721 0.20052276 -0.17257199 0.53307087 -12.502467 0 1665800 -12.502467 -12.502467 0.0028225875 -0.00024309012 -0.02118467 0.029895522 -12.502467 0 1665900 -12.502467 -12.502467 0.0040256922 0.022428651 -0.0057065169 -0.0046450573 -12.502467 0 1666000 -12.502467 -12.502467 0.0070384229 0.013917804 0.0040086928 0.0031887723 -12.502467 0 1666100 -12.502467 -12.502467 -0.0001831871 -0.00083012025 0.0010858067 -0.00080524776 -12.502467 0 1666200 -12.502467 -12.502467 -0.00028052725 -0.00024694122 -0.00036854617 -0.00022609435 -12.502467 0 1666300 -12.502467 -12.502467 0.00032984295 0.0011267769 -0.00057279108 0.00043554303 -12.502467 0 1666388 -12.502467 -12.502467 -7.9060032e-06 -1.4330749e-05 3.8591282e-06 -1.3246389e-05 -12.502467 0 Loop time of 2.15883 on 1 procs for 757 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 = -12.5024031014 -12.5024673678 -12.5024673678 Force two-norm initial, final = 0.0374048 8.06669e-08 Force max component initial, final = 0.0333606 4.69364e-08 Final line search alpha, max atom move = 1 4.69364e-08 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0169 | 2.0169 | 2.0169 | 0.0 | 93.43 Neigh | 0.025134 | 0.025134 | 0.025134 | 0.0 | 1.16 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 1.07 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.06 Other | | 0.09215 | | | 4.27 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1666388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666388 -12.501045 -12.501045 2.1318048 -1.2962888 2.0941532 5.5975499 -12.501045 0 1666400 -12.50106 -12.50106 -0.2482488 -0.41229736 -0.28948631 -0.042962741 -12.50106 0 1666500 -12.501064 -12.501064 0.0013802594 0.006555722 0.0029263237 -0.0053412674 -12.501064 0 1666600 -12.501064 -12.501064 0.0063257618 0.019903197 -0.02750355 0.026577639 -12.501064 0 1666700 -12.501064 -12.501064 -0.00043325603 0.00011581303 -0.00026036395 -0.0011552172 -12.501064 0 1666743 -12.501064 -12.501064 5.5070306e-08 -8.0031221e-07 2.3730761e-06 -1.4075529e-06 -12.501064 0 Loop time of 0.991504 on 1 procs for 355 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5010449022 -12.5010643139 -12.5010643139 Force two-norm initial, final = 0.0203795 2.17598e-07 Force max component initial, final = 0.0183323 4.62641e-08 Final line search alpha, max atom move = 0.5 2.31321e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91794 | 0.91794 | 0.91794 | 0.0 | 92.58 Neigh | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.25 Comm | 0.027004 | 0.027004 | 0.027004 | 0.0 | 2.72 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.04337 | | | 4.37 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1666743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666743 -12.500788 -12.500788 -0.023116785 -0.6206505 -0.076403997 0.62770415 -12.500788 0 1666800 -12.500788 -12.500788 -0.024777909 -0.0076553598 -0.032731365 -0.033947003 -12.500788 0 1666900 -12.500788 -12.500788 -0.0011886864 -0.0020773509 -0.001237089 -0.00025161921 -12.500788 0 1667000 -12.500788 -12.500788 0.00058485536 0.00042630876 0.0014654626 -0.00013720529 -12.500788 0 1667100 -12.500788 -12.500788 -0.0018025917 -0.0017572216 -0.0017877393 -0.001862814 -12.500788 0 1667157 -12.500788 -12.500788 1.1462783e-05 1.5745839e-05 1.4468713e-05 4.1737973e-06 -12.500788 0 Loop time of 1.09083 on 1 procs for 414 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5007878377 -12.5007880603 -12.5007880603 Force two-norm initial, final = 0.00292592 9.03964e-08 Force max component initial, final = 0.00205592 5.15729e-08 Final line search alpha, max atom move = 0.5 2.57865e-08 Iterations, force evaluations = 414 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 1.09 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.0355 | | | 3.25 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1667157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667157 -12.501649 -12.501649 -1.814414 1.117999 -1.7379298 -4.8233113 -12.501649 0 1667200 -12.50166 -12.50166 -0.0092936222 0.085882504 -0.079352823 -0.034410547 -12.50166 0 1667300 -12.501661 -12.501661 0.017721395 0.06661863 -0.009063779 -0.0043906643 -12.501661 0 1667400 -12.501661 -12.501661 0.0048225278 0.025820894 -0.020098424 0.0087451143 -12.501661 0 1667500 -12.501661 -12.501661 -0.0011629274 -0.0010487338 -0.022030408 0.01959036 -12.501661 0 1667597 -12.501661 -12.501661 0.00025390764 0.00042080654 0.0002432667 9.7649686e-05 -12.501661 0 Loop time of 1.76429 on 1 procs for 440 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 = -12.5016486705 -12.5016614917 -12.5016614917 Force two-norm initial, final = 0.0174255 2.32725e-06 Force max component initial, final = 0.0157978 1.37816e-06 Final line search alpha, max atom move = 1 1.37816e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 97.11 Neigh | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.06 Comm | 0.012128 | 0.012128 | 0.012128 | 0.0 | 0.69 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.04 Other | | 0.03682 | | | 2.09 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1667597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667597 -12.503629 -12.503629 -2.1649142 3.4739485 -2.4305207 -7.5381704 -12.503629 0 1667600 -12.503633 -12.503633 0.43753928 -3.3646703 2.6868511 1.990437 -12.503633 0 1667700 -12.503672 -12.503672 0.0013716308 -0.043624781 0.026351794 0.02138788 -12.503672 0 1667800 -12.503672 -12.503672 -0.011980875 -0.035885154 0.0093309143 -0.0093883857 -12.503672 0 1667900 -12.503672 -12.503672 0.0020230471 4.1586203e-05 0.0028261401 0.0032014149 -12.503672 0 1667952 -12.503672 -12.503672 -3.7108172e-06 -7.0901747e-06 -2.6226768e-06 -1.4196002e-06 -12.503672 0 Loop time of 1.49412 on 1 procs for 355 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5036290535 -12.5036721844 -12.5036721844 Force two-norm initial, final = 0.0288804 5.90551e-07 Force max component initial, final = 0.0246882 1.49467e-07 Final line search alpha, max atom move = 0.5 7.47335e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 92.88 Neigh | 0.018627 | 0.018627 | 0.018627 | 0.0 | 1.25 Comm | 0.055199 | 0.055199 | 0.055199 | 0.0 | 3.69 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.04 Other | | 0.03185 | | | 2.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1667952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667952 -12.506622 -12.506622 -4.3480367 3.8561359 -4.4575071 -12.442739 -12.506622 0 1668000 -12.506723 -12.506723 0.028748919 0.14452409 0.15515592 -0.21343326 -12.506723 0 1668100 -12.506726 -12.506726 0.046226785 0.07468762 0.047617676 0.016375058 -12.506726 0 1668200 -12.506726 -12.506726 0.12061009 0.052968561 0.20774735 0.10111437 -12.506726 0 1668300 -12.506727 -12.506727 0.11541202 0.11150807 0.018841737 0.21588624 -12.506727 0 1668400 -12.506727 -12.506727 0.013460259 0.010589284 0.0219617 0.0078297927 -12.506727 0 1668500 -12.506727 -12.506727 0.01637577 0.025819791 0.023797435 -0.0004899156 -12.506727 0 1668600 -12.506727 -12.506727 0.002280217 0.004031191 0.0020733566 0.00073610325 -12.506727 0 1668700 -12.506727 -12.506727 -0.0012855401 -0.0037409724 0.0018283018 -0.0019439496 -12.506727 0 1668800 -12.506727 -12.506727 0.0038750261 0.0021902441 0.0046584272 0.0047764072 -12.506727 0 1668900 -12.506727 -12.506727 3.1641826e-05 0.0017039571 -0.0011936385 -0.00041539318 -12.506727 0 1669000 -12.506727 -12.506727 -0.0008043361 -0.00098392474 -0.00040993587 -0.0010191477 -12.506727 0 1669009 -12.506727 -12.506727 -2.6278896e-07 -1.253288e-06 1.5901184e-07 3.0590927e-07 -12.506727 0 Loop time of 2.70954 on 1 procs for 1057 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5066222334 -12.5067271068 -12.5067271068 Force two-norm initial, final = 0.0458864 3.79582e-07 Force max component initial, final = 0.0407475 8.24249e-08 Final line search alpha, max atom move = 0.5 4.12125e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5374 | 2.5374 | 2.5374 | 0.0 | 93.65 Neigh | 0.0044491 | 0.0044491 | 0.0044491 | 0.0 | 0.16 Comm | 0.031802 | 0.031802 | 0.031802 | 0.0 | 1.17 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 0.06 Other | | 0.134 | | | 4.94 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1669009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669009 -12.510464 -12.510464 -5.8714692 5.0071268 -6.9065763 -15.714958 -12.510464 0 1669100 -12.510634 -12.510634 0.20032839 0.18884028 0.24598556 0.16615934 -12.510634 0 1669200 -12.510634 -12.510634 0.043724397 0.068193593 0.094092057 -0.031112459 -12.510634 0 1669300 -12.510634 -12.510634 -0.0022751892 0.003522713 0.010298134 -0.020646414 -12.510634 0 1669400 -12.510634 -12.510634 0.073371374 0.052364039 0.10267254 0.065077537 -12.510634 0 1669500 -12.510634 -12.510634 0.0012624219 0.00077722664 0.001942264 0.0010677752 -12.510634 0 1669600 -12.510634 -12.510634 0.00015672862 0.0003127819 5.7762323e-05 9.964163e-05 -12.510634 0 1669700 -12.510634 -12.510634 0.00035301105 0.00044333021 0.00043284444 0.00018285851 -12.510634 0 1669715 -12.510634 -12.510634 1.821654e-08 -1.9852803e-07 3.70387e-07 -1.1720935e-07 -12.510634 0 Loop time of 1.89482 on 1 procs for 706 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5104638472 -12.5106342897 -12.5106342897 Force two-norm initial, final = 0.0595346 8.8421e-08 Force max component initial, final = 0.0514553 2.07365e-08 Final line search alpha, max atom move = 0.5 1.03682e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7902 | 1.7902 | 1.7902 | 0.0 | 94.48 Neigh | 0.0091479 | 0.0091479 | 0.0091479 | 0.0 | 0.48 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 1.09 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.05 Other | | 0.07355 | | | 3.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1669715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669715 -12.51487 -12.51487 -7.2365827 4.6957014 -7.9712422 -18.434207 -12.51487 0 1669800 -12.515092 -12.515092 -0.24336072 -1.4153281 0.55453147 0.13071448 -12.515092 0 1669900 -12.515097 -12.515097 -0.0011176345 0.0060244676 -0.0046443165 -0.0047330545 -12.515097 0 1670000 -12.515097 -12.515097 -0.012428549 -0.0033571604 2.9648052e-05 -0.033958133 -12.515097 0 1670100 -12.515097 -12.515097 0.0021168413 0.0012341848 5.9192264e-05 0.0050571467 -12.515097 0 1670200 -12.515097 -12.515097 0.00096674837 0.00091598902 -0.00028547035 0.0022697264 -12.515097 0 1670300 -12.515097 -12.515097 0.00013416414 0.00016887434 -0.00077433224 0.0010079503 -12.515097 0 1670400 -12.515097 -12.515097 -9.7342255e-06 -4.8217992e-06 -5.618294e-05 3.1802063e-05 -12.515097 0 1670500 -12.515097 -12.515097 2.5419168e-06 5.5395725e-07 1.3584637e-06 5.7133294e-06 -12.515097 0 1670600 -12.515097 -12.515097 -9.2850225e-09 -2.8780978e-08 1.3611422e-08 -1.2685511e-08 -12.515097 0 1670700 -12.515097 -12.515097 -1.8113993e-09 7.3800943e-09 -1.1783406e-08 -1.0308856e-09 -12.515097 0 1670800 -12.515097 -12.515097 -2.3409668e-09 -1.5343216e-09 -2.0376717e-09 -3.4509071e-09 -12.515097 0 1670809 -12.515097 -12.515097 6.9745161e-10 8.8032703e-10 7.1234108e-10 4.9968672e-10 -12.515097 0 Loop time of 3.52015 on 1 procs for 1094 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 = -12.5148702384 -12.515096558 -12.515096558 Force two-norm initial, final = 0.0686209 4.20527e-12 Force max component initial, final = 0.0603464 2.88078e-12 Final line search alpha, max atom move = 1 2.88078e-12 Iterations, force evaluations = 1094 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2208 | 3.2208 | 3.2208 | 0.0 | 91.50 Neigh | 0.046963 | 0.046963 | 0.046963 | 0.0 | 1.33 Comm | 0.052501 | 0.052501 | 0.052501 | 0.0 | 1.49 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Modify | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 0.06 Other | | 0.1974 | | | 5.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1670809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670809 -12.519287 -12.519287 -6.4128429 7.2371361 -9.3195109 -17.156154 -12.519287 0 1670900 -12.519495 -12.519495 0.050427416 -0.024819882 0.015619104 0.16048303 -12.519495 0 1671000 -12.519497 -12.519497 -0.04433672 -0.07358899 -0.14777411 0.088352944 -12.519497 0 1671100 -12.519497 -12.519497 -0.057893348 -0.047445648 -0.069002032 -0.057232365 -12.519497 0 1671200 -12.519497 -12.519497 -0.00097002365 -0.00085580368 -0.0036139108 0.0015596436 -12.519497 0 1671300 -12.519497 -12.519497 0.015637889 0.014082911 0.013966252 0.018864505 -12.519497 0 1671400 -12.519497 -12.519497 -1.5022326e-05 -0.00029220662 2.7352337e-06 0.00024440441 -12.519497 0 1671431 -12.519497 -12.519497 5.6225172e-05 4.6237094e-06 0.00010107403 6.2977779e-05 -12.519497 0 Loop time of 2.00717 on 1 procs for 622 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5192870739 -12.5194970231 -12.5194970231 Force two-norm initial, final = 0.0691787 3.97917e-07 Force max component initial, final = 0.0561485 3.30766e-07 Final line search alpha, max atom move = 1 3.30766e-07 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 92.71 Neigh | 0.0047445 | 0.0047445 | 0.0047445 | 0.0 | 0.24 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 1.01 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.06 Other | | 0.12 | | | 5.98 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1671431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671431 -12.522782 -12.522782 -5.3360104 7.8162138 -10.267104 -13.557141 -12.522782 0 1671500 -12.522915 -12.522915 -0.38388985 -0.62025449 -0.5012103 -0.030204772 -12.522915 0 1671600 -12.522917 -12.522917 0.008779425 0.018781617 -0.0055918693 0.013148527 -12.522917 0 1671700 -12.522917 -12.522917 -0.0046190655 0.0099419466 -0.013524252 -0.010274891 -12.522917 0 1671800 -12.522917 -12.522917 0.0071697163 0.021837202 0.033068644 -0.033396697 -12.522917 0 1671900 -12.522917 -12.522917 -0.0010112457 -6.338652e-05 -0.0010231774 -0.0019471733 -12.522917 0 1672000 -12.522917 -12.522917 3.7838717e-05 0.0008451148 -0.00093545604 0.0002038574 -12.522917 0 1672100 -12.522917 -12.522917 1.6793119e-05 -0.00029716981 0.0002611515 8.6397669e-05 -12.522917 0 1672141 -12.522917 -12.522917 -3.2796113e-06 1.3624743e-05 5.7911203e-05 -8.1374779e-05 -12.522917 0 Loop time of 1.75747 on 1 procs for 710 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5227821077 -12.5229167606 -12.5229167606 Force two-norm initial, final = 0.0619708 3.81454e-07 Force max component initial, final = 0.04436 2.66275e-07 Final line search alpha, max atom move = 0.5 1.33138e-07 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 92.63 Neigh | 0.007524 | 0.007524 | 0.007524 | 0.0 | 0.43 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 1.34 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.07 Other | | 0.09684 | | | 5.51 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1672141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672141 -12.524256 -12.524256 -1.6447954 10.253585 -9.8930812 -5.2948903 -12.524256 0 1672200 -12.524284 -12.524284 -0.30209157 -0.54173618 -0.06861214 -0.2959264 -12.524284 0 1672300 -12.524284 -12.524284 -0.0030293338 -0.002095436 -0.004184627 -0.0028079386 -12.524284 0 1672400 -12.524284 -12.524284 -0.0019070813 0.00033855579 -0.0043804678 -0.001679332 -12.524284 0 1672500 -12.524284 -12.524284 -0.0069537411 -0.0066748087 -0.0067678507 -0.007418564 -12.524284 0 1672600 -12.524284 -12.524284 -0.00035282689 -0.0005897028 0.00066899329 -0.0011377712 -12.524284 0 1672675 -12.524284 -12.524284 2.8019763e-05 3.8345722e-05 3.8417005e-05 7.2965614e-06 -12.524284 0 Loop time of 1.34611 on 1 procs for 534 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.524256433 -12.5242840601 -12.5242840601 Force two-norm initial, final = 0.0498667 1.81652e-07 Force max component initial, final = 0.0335446 1.25703e-07 Final line search alpha, max atom move = 1 1.25703e-07 Iterations, force evaluations = 534 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2778 | 1.2778 | 1.2778 | 0.0 | 94.92 Neigh | 0.0032363 | 0.0032363 | 0.0032363 | 0.0 | 0.24 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 1.19 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.0481 | | | 3.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1672675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672675 -12.522481 -12.522481 2.7360702 10.928207 -9.9743951 7.2543987 -12.522481 0 1672700 -12.52252 -12.52252 0.7576412 1.6424938 0.49168297 0.13874683 -12.52252 0 1672800 -12.522523 -12.522523 -0.037593408 -0.11968178 -0.049313013 0.05621457 -12.522523 0 1672900 -12.522523 -12.522523 -0.0024669199 0.0029684305 0.010704603 -0.021073794 -12.522523 0 1673000 -12.522523 -12.522523 0.0032219533 0.0019101131 0.00027650993 0.0074792368 -12.522523 0 1673100 -12.522523 -12.522523 0.0011390297 0.0013842839 0.0015857214 0.00044708393 -12.522523 0 1673200 -12.522523 -12.522523 -4.8047096e-05 -0.00019658595 -1.2936178e-05 6.5380837e-05 -12.522523 0 1673300 -12.522523 -12.522523 -2.9571523e-05 -5.7157369e-05 3.1209894e-05 -6.2767095e-05 -12.522523 0 1673381 -12.522523 -12.522523 -8.8199484e-09 7.6168971e-09 -7.3291163e-08 3.9214421e-08 -12.522523 0 Loop time of 1.64581 on 1 procs for 706 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5224805275 -12.5225233212 -12.5225233212 Force two-norm initial, final = 0.0541483 5.79402e-08 Force max component initial, final = 0.0357497 1.0547e-08 Final line search alpha, max atom move = 0.5 5.27348e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5364 | 1.5364 | 1.5364 | 0.0 | 93.35 Neigh | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.15 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 1.99 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.07 Other | | 0.07267 | | | 4.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673381 -12.516897 -12.516897 8.4357556 10.857955 -8.4266364 22.875948 -12.516897 0 1673400 -12.517179 -12.517179 -0.17149788 -0.3309811 -0.61519902 0.43168649 -12.517179 0 1673500 -12.517219 -12.517219 0.1840939 0.061213002 0.35299165 0.13807705 -12.517219 0 1673600 -12.517224 -12.517224 0.33404377 0.42953712 -0.19190068 0.76449486 -12.517224 0 1673700 -12.517227 -12.517227 0.21100522 0.52470028 0.23710586 -0.12879048 -12.517227 0 1673800 -12.517228 -12.517228 0.0091245429 0.030668479 0.0022288673 -0.005523718 -12.517228 0 1673900 -12.517228 -12.517228 0.020400384 0.012161607 0.039779786 0.0092597598 -12.517228 0 1674000 -12.517228 -12.517228 0.0005415563 0.00051542485 0.00072886828 0.00038037577 -12.517228 0 1674100 -12.517228 -12.517228 -0.00058573329 -0.00084178935 -0.0011386927 0.00022328216 -12.517228 0 1674195 -12.517228 -12.517228 6.2171676e-05 8.9676021e-05 9.8421818e-05 -1.5828111e-06 -12.517228 0 Loop time of 2.00903 on 1 procs for 814 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5168968225 -12.517227923 -12.517227923 Force two-norm initial, final = 0.0887789 4.46845e-07 Force max component initial, final = 0.074841 3.22149e-07 Final line search alpha, max atom move = 1 3.22149e-07 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 94.67 Neigh | 0.0092907 | 0.0092907 | 0.0092907 | 0.0 | 0.46 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 1.24 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.06 Other | | 0.07136 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1674195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674195 -12.508091 -12.508091 13.70215 9.5528142 -6.3266952 37.88033 -12.508091 0 1674200 -12.508536 -12.508536 -47.812716 -50.32643 -67.571346 -25.540371 -12.508536 0 1674300 -12.508935 -12.508935 0.061132175 1.0845796 0.50050814 -1.4016912 -12.508935 0 1674400 -12.50894 -12.50894 -0.033647452 -0.028008045 -0.066590488 -0.0063438232 -12.50894 0 1674500 -12.50894 -12.50894 -0.011911908 -0.0069923509 0.019882508 -0.04862588 -12.50894 0 1674600 -12.50894 -12.50894 -0.011237926 -0.017148225 -0.014709964 -0.0018555908 -12.50894 0 1674700 -12.50894 -12.50894 -0.0016136022 -0.0048518461 -0.006546013 0.0065570524 -12.50894 0 1674800 -12.50894 -12.50894 0.00029881357 -0.00013013161 -0.00038312111 0.0014096934 -12.50894 0 1674900 -12.50894 -12.50894 -9.8393311e-06 0.00010535466 -0.00012148211 -1.3390544e-05 -12.50894 0 1675000 -12.50894 -12.50894 -8.4221667e-06 -2.658191e-05 -4.3089755e-06 5.624385e-06 -12.50894 0 1675100 -12.50894 -12.50894 -7.3513079e-06 -3.490674e-06 -2.1843543e-05 3.2802931e-06 -12.50894 0 1675200 -12.50894 -12.50894 -2.990238e-06 -2.4718054e-06 -3.2103036e-06 -3.2886049e-06 -12.50894 0 1675300 -12.50894 -12.50894 -2.7004435e-07 -1.0732637e-06 -1.4913663e-06 1.7544969e-06 -12.50894 0 1675400 -12.50894 -12.50894 -3.8447226e-08 -6.5202088e-07 -9.2198547e-07 1.4586647e-06 -12.50894 0 1675500 -12.50894 -12.50894 -9.7746404e-09 3.3912791e-07 2.7251464e-07 -6.4096648e-07 -12.50894 0 1675503 -12.50894 -12.50894 5.686853e-07 5.2279448e-07 4.5921906e-07 7.2404238e-07 -12.50894 0 Loop time of 4.2056 on 1 procs for 1308 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 = -12.5080905328 -12.508939877 -12.508939877 Force two-norm initial, final = 0.132172 4.11229e-09 Force max component initial, final = 0.123961 2.36916e-09 Final line search alpha, max atom move = 1 2.36916e-09 Iterations, force evaluations = 1308 2613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9754 | 3.9754 | 3.9754 | 0.0 | 94.53 Neigh | 0.011711 | 0.011711 | 0.011711 | 0.0 | 0.28 Comm | 0.052953 | 0.052953 | 0.052953 | 0.0 | 1.26 Output | 0.016046 | 0.016046 | 0.016046 | 0.0 | 0.38 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.06 Other | | 0.1471 | | | 3.50 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1675503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675503 -12.497615 -12.497615 17.841656 7.554713 -3.4817349 49.451991 -12.497615 0 1675600 -12.498933 -12.498933 0.28787548 0.29803131 0.27253353 0.29306161 -12.498933 0 1675700 -12.498945 -12.498945 -0.012017394 0.024602929 -0.0070522327 -0.053602879 -12.498945 0 1675800 -12.498945 -12.498945 0.044719127 0.11453573 -0.083134154 0.1027558 -12.498945 0 1675900 -12.498945 -12.498945 0.003639418 -0.004058118 0.0064801301 0.008496242 -12.498945 0 1676000 -12.498945 -12.498945 0.00037950663 0.0001431791 0.0019166252 -0.00092128438 -12.498945 0 1676100 -12.498945 -12.498945 -9.7654109e-05 -0.00010981805 -0.00099527272 0.00081212844 -12.498945 0 1676200 -12.498945 -12.498945 -4.1664951e-05 0.00022873358 -0.00068016579 0.00032643735 -12.498945 0 1676300 -12.498945 -12.498945 -0.00030702209 -0.00036138574 -0.0003059774 -0.00025370314 -12.498945 0 1676400 -12.498945 -12.498945 -1.1746967e-06 -6.0643677e-05 -1.1218154e-05 6.8337741e-05 -12.498945 0 1676500 -12.498945 -12.498945 0.00023014539 0.00021947234 0.00029084265 0.00018012118 -12.498945 0 1676570 -12.498945 -12.498945 7.4579177e-07 2.7490864e-07 1.0364936e-06 9.2597306e-07 -12.498945 0 Loop time of 3.4673 on 1 procs for 1067 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4976150547 -12.4989453133 -12.4989453133 Force two-norm initial, final = 0.167574 2.18236e-08 Force max component initial, final = 0.161901 4.97942e-09 Final line search alpha, max atom move = 0.5 2.48971e-09 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2197 | 3.2197 | 3.2197 | 0.0 | 92.86 Neigh | 0.018229 | 0.018229 | 0.018229 | 0.0 | 0.53 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 1.08 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.06 Other | | 0.1898 | | | 5.47 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1676570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676570 -12.486809 -12.486809 17.911459 3.8408119 -2.9329502 52.826514 -12.486809 0 1676600 -12.488191 -12.488191 0.6800645 1.4760059 1.8277076 -1.26352 -12.488191 0 1676700 -12.488319 -12.488319 1.1255555 1.6381505 1.6870271 0.051488858 -12.488319 0 1676800 -12.488323 -12.488323 -0.46782884 -0.69422766 0.18225689 -0.89151576 -12.488323 0 1676900 -12.488329 -12.488329 0.026250448 0.35737928 -0.24664746 -0.031980469 -12.488329 0 1677000 -12.48833 -12.48833 0.015055579 -0.011024225 0.042549827 0.013641133 -12.48833 0 1677100 -12.48833 -12.48833 0.026416895 -0.010612145 0.037464027 0.052398802 -12.48833 0 1677200 -12.48833 -12.48833 0.015015096 0.011499445 -0.0014087007 0.034954545 -12.48833 0 1677300 -12.48833 -12.48833 0.0023773419 0.0022547395 0.0030804975 0.0017967886 -12.48833 0 1677400 -12.48833 -12.48833 -0.00082423689 -0.00094807327 -0.00066310088 -0.00086153653 -12.48833 0 1677500 -12.48833 -12.48833 0.00075825394 0.00050374377 0.00067072749 0.0011002906 -12.48833 0 1677600 -12.48833 -12.48833 -0.00057625267 -0.00027819764 -0.0003512144 -0.001099346 -12.48833 0 1677700 -12.48833 -12.48833 -0.00014313769 -2.1709314e-05 -9.7754271e-05 -0.0003099495 -12.48833 0 1677744 -12.48833 -12.48833 6.0935768e-05 -3.3952903e-05 3.8890557e-05 0.00017786965 -12.48833 0 Loop time of 3.45529 on 1 procs for 1174 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 = -12.486809336 -12.4883298035 -12.4883298035 Force two-norm initial, final = 0.17751 6.07323e-07 Force max component initial, final = 0.173046 5.82598e-07 Final line search alpha, max atom move = 1 5.82598e-07 Iterations, force evaluations = 1174 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.148 | 3.148 | 3.148 | 0.0 | 91.11 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 0.47 Comm | 0.065796 | 0.065796 | 0.065796 | 0.0 | 1.90 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.05 Other | | 0.2232 | | | 6.46 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1677744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677744 -12.476498 -12.476498 18.042817 1.1714646 -1.2415882 54.198574 -12.476498 0 1677800 -12.477949 -12.477949 -0.41752656 0.16819454 -0.39037304 -1.0304012 -12.477949 0 1677900 -12.478017 -12.478017 0.01853599 0.024391871 0.053477938 -0.022261839 -12.478017 0 1678000 -12.478017 -12.478017 0.040687372 0.021499978 0.04958987 0.050972268 -12.478017 0 1678100 -12.478018 -12.478018 0.00017789731 0.056581102 -0.05792529 0.0018778799 -12.478018 0 1678200 -12.478018 -12.478018 0.0052826189 0.0093341795 -0.00078221922 0.0072958963 -12.478018 0 1678300 -12.478018 -12.478018 0.00098080345 0.001529524 0.0002486534 0.001164233 -12.478018 0 1678400 -12.478018 -12.478018 7.4753395e-05 6.4146903e-06 0.00018005237 3.7793126e-05 -12.478018 0 1678432 -12.478018 -12.478018 0.00014539794 0.00033181692 -0.00010646677 0.00021084366 -12.478018 0 Loop time of 1.86149 on 1 procs for 688 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 = -12.476498133 -12.4780175818 -12.4780175818 Force two-norm initial, final = 0.181362 1.34185e-06 Force max component initial, final = 0.177648 1.08842e-06 Final line search alpha, max atom move = 1 1.08842e-06 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7293 | 1.7293 | 1.7293 | 0.0 | 92.90 Neigh | 0.019281 | 0.019281 | 0.019281 | 0.0 | 1.04 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 1.13 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.020786 | 0.020786 | 0.020786 | 0.0 | 1.12 Other | | 0.07098 | | | 3.81 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1678432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678432 -12.467218 -12.467218 17.438086 1.4459166 -0.8916301 51.759972 -12.467218 0 1678500 -12.468553 -12.468553 0.12202385 0.016016692 0.18351938 0.16653547 -12.468553 0 1678600 -12.468584 -12.468584 0.013341805 0.0042469993 0.034354399 0.0014240152 -12.468584 0 1678700 -12.468584 -12.468584 -0.0072948523 0.011670613 -0.020104126 -0.013451043 -12.468584 0 1678800 -12.468584 -12.468584 -0.00030353116 -0.0015425932 0.0012735047 -0.00064150497 -12.468584 0 1678900 -12.468584 -12.468584 7.7823153e-05 -0.00097969111 0.00088891342 0.00032424715 -12.468584 0 1679000 -12.468584 -12.468584 -0.0007322045 0.00057737536 -0.0022716118 -0.00050237708 -12.468584 0 1679100 -12.468584 -12.468584 -0.00017333038 0.00044052625 -0.000628244 -0.00033227339 -12.468584 0 1679142 -12.468584 -12.468584 1.0569798e-06 -3.0324738e-06 -9.4601768e-06 1.566359e-05 -12.468584 0 Loop time of 3.12757 on 1 procs for 710 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4672181644 -12.4685843256 -12.4685843256 Force two-norm initial, final = 0.173199 3.00261e-07 Force max component initial, final = 0.169759 6.61438e-08 Final line search alpha, max atom move = 0.5 3.30719e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9401 | 2.9401 | 2.9401 | 0.0 | 94.01 Neigh | 0.013398 | 0.013398 | 0.013398 | 0.0 | 0.43 Comm | 0.057502 | 0.057502 | 0.057502 | 0.0 | 1.84 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.05 Other | | 0.1147 | | | 3.67 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1679142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679142 -12.459125 -12.459125 14.589072 -1.5238894 -0.72941669 46.020521 -12.459125 0 1679200 -12.460211 -12.460211 -1.0186462 -3.502058 -0.1338535 0.57997274 -12.460211 0 1679300 -12.460232 -12.460232 -0.21813337 0.0038881729 -0.42941444 -0.22887386 -12.460232 0 1679400 -12.460233 -12.460233 -0.24974706 -0.16768646 -0.22749762 -0.3540571 -12.460233 0 1679500 -12.460234 -12.460234 -0.0010167608 -0.0064841582 0.006131134 -0.0026972581 -12.460234 0 1679600 -12.460234 -12.460234 0.032460304 0.0096384013 0.043480871 0.044261639 -12.460234 0 1679700 -12.460234 -12.460234 0.0017248332 5.201554e-05 0.003838798 0.0012836862 -12.460234 0 1679800 -12.460234 -12.460234 -2.7815696e-05 0.00038920176 -0.00036891073 -0.00010373811 -12.460234 0 1679876 -12.460234 -12.460234 -0.00026111412 -0.00083313784 0.00025236941 -0.00020257394 -12.460234 0 Loop time of 2.89331 on 1 procs for 734 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 = -12.4591252554 -12.4602341475 -12.4602341475 Force two-norm initial, final = 0.154103 3.03344e-06 Force max component initial, final = 0.151029 2.73597e-06 Final line search alpha, max atom move = 1 2.73597e-06 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6979 | 2.6979 | 2.6979 | 0.0 | 93.25 Neigh | 0.039665 | 0.039665 | 0.039665 | 0.0 | 1.37 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 0.87 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.05 Other | | 0.1287 | | | 4.45 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1679876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679876 -12.452151 -12.452151 12.586702 -2.2160269 -0.49127501 40.467409 -12.452151 0 1679900 -12.452909 -12.452909 -1.1462608 -2.1279785 -0.27334199 -1.0374619 -12.452909 0 1680000 -12.453 -12.453 0.085889738 0.34037183 0.10982868 -0.1925313 -12.453 0 1680100 -12.453004 -12.453004 0.082237093 0.39766598 -0.14346639 -0.0074883135 -12.453004 0 1680200 -12.453004 -12.453004 -0.0095297782 0.014364715 0.078286275 -0.12124032 -12.453004 0 1680300 -12.453004 -12.453004 0.041066732 0.070870842 0.052137658 0.00019169657 -12.453004 0 1680400 -12.453004 -12.453004 0.0055997907 0.0090076487 -0.0052685478 0.013060271 -12.453004 0 1680500 -12.453004 -12.453004 -0.0040299134 -0.0024851151 -0.0089759415 -0.00062868352 -12.453004 0 1680600 -12.453004 -12.453004 -0.0042419275 -0.0057566888 -0.0068878859 -8.120788e-05 -12.453004 0 1680700 -12.453004 -12.453004 0.0016729437 0.0019893662 0.0018846466 0.0011448182 -12.453004 0 1680800 -12.453004 -12.453004 -8.4354327e-05 2.2226224e-05 -3.415879e-05 -0.00024113042 -12.453004 0 1680826 -12.453004 -12.453004 -6.4086825e-05 -5.4016304e-05 -6.6144918e-05 -7.2099253e-05 -12.453004 0 Loop time of 3.30345 on 1 procs for 950 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 = -12.4521507819 -12.4530042487 -12.4530042487 Force two-norm initial, final = 0.13564 4.15639e-07 Force max component initial, final = 0.132881 2.36743e-07 Final line search alpha, max atom move = 1 2.36743e-07 Iterations, force evaluations = 950 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1013 | 3.1013 | 3.1013 | 0.0 | 93.88 Neigh | 0.019103 | 0.019103 | 0.019103 | 0.0 | 0.58 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 1.35 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.05 Other | | 0.1364 | | | 4.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1680826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680826 -12.446237 -12.446237 11.272773 -1.865362 -0.0086393031 35.692321 -12.446237 0 1680900 -12.446854 -12.446854 -0.75668317 -0.27680216 -1.7626878 -0.23055954 -12.446854 0 1681000 -12.446873 -12.446873 -0.73030768 -0.76402112 -0.1555813 -1.2713206 -12.446873 0 1681100 -12.44688 -12.44688 -0.19888701 -0.26391945 0.29828713 -0.6310287 -12.44688 0 1681200 -12.446888 -12.446888 -0.12574154 0.026207302 -0.2181517 -0.18528021 -12.446888 0 1681300 -12.446889 -12.446889 0.08264356 0.094544898 0.16912809 -0.015742309 -12.446889 0 1681400 -12.446889 -12.446889 -0.0085288524 -0.013332221 0.0045196712 -0.016774007 -12.446889 0 1681500 -12.446889 -12.446889 -0.0036929045 -0.0040325822 -0.0079716415 0.00092551013 -12.446889 0 1681600 -12.446889 -12.446889 -0.0015273216 -0.0095733253 -0.0060290776 0.011020438 -12.446889 0 1681700 -12.446889 -12.446889 -0.0024821862 -0.0030911608 -0.0043647329 9.335228e-06 -12.446889 0 1681800 -12.446889 -12.446889 -0.00014437091 -0.00013992856 -0.00012480785 -0.0001683763 -12.446889 0 1681858 -12.446889 -12.446889 1.3675335e-05 1.2970323e-05 1.7694162e-05 1.036152e-05 -12.446889 0 Loop time of 3.97305 on 1 procs for 1032 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 = -12.4462367979 -12.4468893295 -12.4468893295 Force two-norm initial, final = 0.119537 8.68591e-08 Force max component initial, final = 0.117259 5.81538e-08 Final line search alpha, max atom move = 1 5.81538e-08 Iterations, force evaluations = 1032 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7182 | 3.7182 | 3.7182 | 0.0 | 93.58 Neigh | 0.010688 | 0.010688 | 0.010688 | 0.0 | 0.27 Comm | 0.061573 | 0.061573 | 0.061573 | 0.0 | 1.55 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.01 Modify | 0.018718 | 0.018718 | 0.018718 | 0.0 | 0.47 Other | | 0.1635 | | | 4.11 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1681858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681858 -12.441376 -12.441376 9.3093956 -1.9088883 0.050960185 29.786115 -12.441376 0 1681900 -12.441799 -12.441799 -0.5792623 -1.6007412 -0.058014642 -0.079031068 -12.441799 0 1682000 -12.441834 -12.441834 0.076135731 0.42331764 0.12790632 -0.32281677 -12.441834 0 1682100 -12.441835 -12.441835 -0.044081874 -0.10650378 -0.040460026 0.014718181 -12.441835 0 1682200 -12.441835 -12.441835 0.0026224655 -0.00074552203 3.9445837e-05 0.0085734728 -12.441835 0 1682289 -12.441835 -12.441835 -1.9517738e-05 0.00012720431 -0.00019466478 8.9072589e-06 -12.441835 0 Loop time of 0.827975 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4413758527 -12.4418351102 -12.4418351102 Force two-norm initial, final = 0.0998286 1.00423e-06 Force max component initial, final = 0.0979001 6.40043e-07 Final line search alpha, max atom move = 1 6.40043e-07 Iterations, force evaluations = 431 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77019 | 0.77019 | 0.77019 | 0.0 | 93.02 Neigh | 0.0093749 | 0.0093749 | 0.0093749 | 0.0 | 1.13 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 1.51 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.08 Other | | 0.03509 | | | 4.24 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1682289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682289 -12.437482 -12.437482 7.4421697 -1.7560204 0.068608448 24.013921 -12.437482 0 1682300 -12.437722 -12.437722 0.48878012 -1.2751201 -0.97795603 3.7194165 -12.437722 0 1682400 -12.437784 -12.437784 0.019747317 0.053443776 -0.044561233 0.050359409 -12.437784 0 1682500 -12.437784 -12.437784 0.0092615033 -0.017851232 0.016161929 0.029473813 -12.437784 0 1682600 -12.437784 -12.437784 0.00757245 -0.0082057298 0.027863856 0.003059224 -12.437784 0 1682700 -12.437784 -12.437784 -0.0013815081 -0.004355535 0.0035180119 -0.0033070011 -12.437784 0 1682800 -12.437784 -12.437784 -0.00096939131 -0.00012138488 0.0014216081 -0.0042083971 -12.437784 0 1682842 -12.437784 -12.437784 -0.00050903788 0.00011117782 -0.0023860083 0.00074771681 -12.437784 0 Loop time of 1.96218 on 1 procs for 553 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4374815434 -12.4377839234 -12.4377839234 Force two-norm initial, final = 0.0805365 8.42427e-06 Force max component initial, final = 0.0789591 7.8476e-06 Final line search alpha, max atom move = 1 7.8476e-06 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8454 | 1.8454 | 1.8454 | 0.0 | 94.05 Neigh | 0.011164 | 0.011164 | 0.011164 | 0.0 | 0.57 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.95 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.06 Other | | 0.0857 | | | 4.37 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1682842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682842 -12.434497 -12.434497 5.67908 -1.4707434 0.060638151 18.447345 -12.434497 0 1682900 -12.43467 -12.43467 0.093952369 0.36937584 0.25169076 -0.33920949 -12.43467 0 1683000 -12.434674 -12.434674 0.21093885 0.18909914 0.17346502 0.27025237 -12.434674 0 1683100 -12.434676 -12.434676 0.11023478 0.018686771 0.020873686 0.29114389 -12.434676 0 1683200 -12.434677 -12.434677 -0.010804051 -0.012922537 0.016270035 -0.035759651 -12.434677 0 1683300 -12.434678 -12.434678 -0.015351527 2.4180703e-06 -0.040256356 -0.0058006443 -12.434678 0 1683400 -12.434678 -12.434678 0.0051484187 0.0057585719 0.0062146257 0.0034720584 -12.434678 0 1683500 -12.434678 -12.434678 -7.7466469e-05 -6.9495302e-05 -6.3904744e-05 -9.8999361e-05 -12.434678 0 1683548 -12.434678 -12.434678 2.516688e-07 2.0079164e-07 3.2197106e-07 2.322437e-07 -12.434678 0 Loop time of 1.9021 on 1 procs for 706 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4344972182 -12.4346782604 -12.4346782604 Force two-norm initial, final = 0.0619016 6.7591e-09 Force max component initial, final = 0.0606754 1.28095e-09 Final line search alpha, max atom move = 0.5 6.40475e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.802 | 1.802 | 1.802 | 0.0 | 94.74 Neigh | 0.0070591 | 0.0070591 | 0.0070591 | 0.0 | 0.37 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 1.09 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.06 Other | | 0.07082 | | | 3.72 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 1683548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683548 -12.432376 -12.432376 4.0148142 -1.1011001 0.044278016 13.101265 -12.432376 0 1683600 -12.432465 -12.432465 -0.052762299 0.19119897 -0.12200215 -0.22748372 -12.432465 0 1683700 -12.432467 -12.432467 0.0088645653 -0.097962657 0.0703014 0.054254954 -12.432467 0 1683800 -12.432467 -12.432467 0.094299969 0.026011709 0.13662964 0.12025856 -12.432467 0 1683900 -12.432468 -12.432468 -0.067243111 0.015222873 -0.11296499 -0.10398721 -12.432468 0 1684000 -12.432469 -12.432469 0.0059728947 0.010130698 0.010368239 -0.0025802529 -12.432469 0 1684100 -12.432469 -12.432469 0.0037264346 0.0047782909 0.003044083 0.00335693 -12.432469 0 1684200 -12.432469 -12.432469 0.0010197541 0.00066149661 0.00098112187 0.0014166438 -12.432469 0 1684270 -12.432469 -12.432469 -5.4161449e-06 0.0002069007 -0.00023722056 1.4071426e-05 -12.432469 0 Loop time of 1.70189 on 1 procs for 722 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 = -12.4323758969 -12.4324686579 -12.4324686579 Force two-norm initial, final = 0.0439798 1.21456e-06 Force max component initial, final = 0.0431025 7.80572e-07 Final line search alpha, max atom move = 1 7.80572e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6126 | 1.6126 | 1.6126 | 0.0 | 94.75 Neigh | 0.0046399 | 0.0046399 | 0.0046399 | 0.0 | 0.27 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 1.25 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.07 Other | | 0.06213 | | | 3.65 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: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1684270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684270 -12.431083 -12.431083 2.4340394 -0.68304379 0.01856563 7.9665963 -12.431083 0 1684300 -12.431114 -12.431114 -0.11785126 0.010836765 -0.098247571 -0.26614296 -12.431114 0 1684400 -12.431116 -12.431116 -0.14927633 -0.042410422 -0.27083092 -0.13458765 -12.431116 0 1684500 -12.431117 -12.431117 -0.052711418 -0.09542076 -0.023999142 -0.038714353 -12.431117 0 1684600 -12.431117 -12.431117 -0.079254434 -0.15322267 0.028877949 -0.11341859 -12.431117 0 1684700 -12.431118 -12.431118 0.0023013937 -0.00051577377 -0.00055834632 0.0079783011 -12.431118 0 1684773 -12.431118 -12.431118 -0.00013381802 -0.00026324106 -0.00025616328 0.00011795028 -12.431118 0 Loop time of 1.53514 on 1 procs for 503 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 = -12.431082702 -12.4311175771 -12.4311175771 Force two-norm initial, final = 0.026748 1.35601e-06 Force max component initial, final = 0.0262145 8.66312e-07 Final line search alpha, max atom move = 1 8.66312e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 93.03 Neigh | 0.0029106 | 0.0029106 | 0.0029106 | 0.0 | 0.19 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 0.96 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.08832 | | | 5.75 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1684773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684773 -12.430596 -12.430596 0.92035338 -0.24572291 -0.010005176 3.0167882 -12.430596 0 1684800 -12.430601 -12.430601 0.014807203 0.017456171 0.03826689 -0.011301452 -12.430601 0 1684900 -12.430601 -12.430601 0.015128916 0.026273879 0.036075348 -0.016962481 -12.430601 0 1685000 -12.430601 -12.430601 -0.0056871054 -0.0055902103 -0.0047511855 -0.0067199203 -12.430601 0 1685100 -12.430601 -12.430601 0.00070674646 -0.0021759974 -0.0013368317 0.0056330684 -12.430601 0 1685195 -12.430601 -12.430601 0.00028434008 0.00033821317 -0.00012930635 0.00064411341 -12.430601 0 Loop time of 1.06511 on 1 procs for 422 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 = -12.4305960997 -12.4306011899 -12.4306011899 Force two-norm initial, final = 0.0101257 2.59555e-06 Force max component initial, final = 0.00992801 2.11973e-06 Final line search alpha, max atom move = 1 2.11973e-06 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 94.86 Neigh | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.14 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 1.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.08 Other | | 0.03855 | | | 3.62 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685195 -12.430908 -12.430908 -0.54306842 0.18973023 -0.039245896 -1.7796896 -12.430908 0 1685200 -12.430909 -12.430909 0.12630615 -0.4810385 0.82828435 0.03167261 -12.430909 0 1685300 -12.43091 -12.43091 -0.0078646344 -0.0072387984 -0.010468656 -0.0058864484 -12.43091 0 1685400 -12.43091 -12.43091 0.0051630129 0.010063165 0.002359762 0.003066112 -12.43091 0 1685500 -12.43091 -12.43091 -9.535693e-06 -5.3366689e-05 3.6551048e-05 -1.1791437e-05 -12.43091 0 1685550 -12.43091 -12.43091 -2.1183619e-09 -1.1424622e-08 1.7512505e-09 3.3182861e-09 -12.43091 0 Loop time of 1.1073 on 1 procs for 355 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.430908312 -12.4309101179 -12.4309101179 Force two-norm initial, final = 0.00598854 9.7615e-09 Force max component initial, final = 0.00585707 2.05419e-09 Final line search alpha, max atom move = 0.5 1.0271e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 93.06 Neigh | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.10 Comm | 0.042569 | 0.042569 | 0.042569 | 0.0 | 3.84 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.03243 | | | 2.93 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1685550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685550 -12.432025 -12.432025 -1.9745084 0.60132644 -0.067592506 -6.4572591 -12.432025 0 1685600 -12.432049 -12.432049 -0.11822149 -0.05916161 0.053873758 -0.34937662 -12.432049 0 1685700 -12.43205 -12.43205 -0.12809928 -0.10710552 -0.18944502 -0.087747297 -12.43205 0 1685800 -12.43205 -12.43205 -0.03238329 -0.018285949 -0.041094545 -0.037769377 -12.43205 0 1685900 -12.43205 -12.43205 -0.018579924 -0.015801553 -0.0094241699 -0.030514049 -12.43205 0 1686000 -12.43205 -12.43205 -0.0017036982 -0.0015440066 0.0037413235 -0.0073084114 -12.43205 0 1686100 -12.43205 -12.43205 -0.00027669547 -0.00085930805 -0.00012703765 0.00015625927 -12.43205 0 1686200 -12.43205 -12.43205 -0.00017292626 7.8247338e-05 -0.00025923281 -0.0003377933 -12.43205 0 1686300 -12.43205 -12.43205 0.00038379304 6.4609554e-05 0.00015298837 0.00093378118 -12.43205 0 1686400 -12.43205 -12.43205 -0.00014512385 -0.00026910414 0.0001218922 -0.0002881596 -12.43205 0 1686422 -12.43205 -12.43205 9.3050177e-05 -0.00036673122 1.6466063e-05 0.00062941569 -12.43205 0 Loop time of 3.71343 on 1 procs for 872 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4320254449 -12.4320496442 -12.4320496442 Force two-norm initial, final = 0.0216959 2.44904e-06 Force max component initial, final = 0.0212507 2.07139e-06 Final line search alpha, max atom move = 1 2.07139e-06 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3807 | 3.3807 | 3.3807 | 0.0 | 91.04 Neigh | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.04 Comm | 0.060421 | 0.060421 | 0.060421 | 0.0 | 1.63 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.04 Other | | 0.2689 | | | 7.24 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686422 -12.433967 -12.433967 -3.3887432 0.97088794 -0.093325734 -11.043792 -12.433967 0 1686500 -12.434039 -12.434039 0.15815656 -0.0169034 0.36390858 0.12746451 -12.434039 0 1686600 -12.43404 -12.43404 -0.0061281664 -0.0045246221 -0.01352419 -0.00033568711 -12.43404 0 1686700 -12.43404 -12.43404 0.00041624632 0.0061745206 -0.0052371986 0.00031141698 -12.43404 0 1686800 -12.43404 -12.43404 0.0014338365 0.0012653028 0.0010431979 0.0019930086 -12.43404 0 1686872 -12.43404 -12.43404 0.00036248436 -0.00077907039 0.0018010552 6.54683e-05 -12.43404 0 Loop time of 2.00609 on 1 procs for 450 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 = -12.4339673856 -12.4340395763 -12.4340395763 Force two-norm initial, final = 0.0370882 6.71523e-06 Force max component initial, final = 0.0363414 5.92579e-06 Final line search alpha, max atom move = 1 5.92579e-06 Iterations, force evaluations = 450 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8603 | 1.8603 | 1.8603 | 0.0 | 92.73 Neigh | 0.020421 | 0.020421 | 0.020421 | 0.0 | 1.02 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 1.63 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.09158 | | | 4.57 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1686872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686872 -12.436767 -12.436767 -4.7998546 1.2782985 -0.11191283 -15.565949 -12.436767 0 1686900 -12.436895 -12.436895 -0.71563097 0.15770898 -1.6544039 -0.65019801 -12.436895 0 1687000 -12.436912 -12.436912 -0.13073142 -0.10085672 -0.16621726 -0.12512027 -12.436912 0 1687100 -12.436913 -12.436913 -0.048627506 -0.10701102 -0.029909421 -0.0089620775 -12.436913 0 1687200 -12.436913 -12.436913 -0.063753691 -0.12664113 0.0096936623 -0.074313603 -12.436913 0 1687300 -12.436914 -12.436914 0.017221279 0.01695848 0.0097269975 0.02497836 -12.436914 0 1687400 -12.436914 -12.436914 -0.0017488865 0.00093778486 0.014258855 -0.020443299 -12.436914 0 1687500 -12.436914 -12.436914 0.00050998604 -0.00049503947 0.00014015133 0.0018848463 -12.436914 0 1687600 -12.436914 -12.436914 9.9450848e-07 0.00016419076 0.0001259569 -0.00028716414 -12.436914 0 1687700 -12.436914 -12.436914 1.451069e-05 2.6710657e-05 6.141527e-05 -4.4593857e-05 -12.436914 0 1687800 -12.436914 -12.436914 5.5220214e-06 6.3525687e-06 5.7463596e-06 4.467136e-06 -12.436914 0 1687896 -12.436914 -12.436914 1.4024218e-07 2.6097977e-07 3.2148295e-07 -1.6173617e-07 -12.436914 0 Loop time of 3.10029 on 1 procs for 1024 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 = -12.4367672858 -12.4369136535 -12.4369136535 Force two-norm initial, final = 0.0522479 1.46761e-09 Force max component initial, final = 0.0512138 1.05749e-09 Final line search alpha, max atom move = 1 1.05749e-09 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9064 | 2.9064 | 2.9064 | 0.0 | 93.75 Neigh | 0.0067401 | 0.0067401 | 0.0067401 | 0.0 | 0.22 Comm | 0.067139 | 0.067139 | 0.067139 | 0.0 | 2.17 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.06 Other | | 0.1179 | | | 3.80 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1687896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687896 -12.44047 -12.44047 -6.2196059 1.5018344 -0.12437701 -20.036275 -12.44047 0 1687900 -12.440565 -12.440565 4.157495 11.794396 19.141734 -18.463645 -12.440565 0 1688000 -12.440716 -12.440716 0.37087549 -0.14763709 1.0870906 0.17317292 -12.440716 0 1688100 -12.440718 -12.440718 -0.074336928 -0.026322901 -0.13015987 -0.066528014 -12.440718 0 1688200 -12.440718 -12.440718 -0.097035776 -0.053459508 -0.10836005 -0.12928777 -12.440718 0 1688300 -12.440718 -12.440718 -0.02791955 -0.044879745 -0.020576269 -0.018302636 -12.440718 0 1688400 -12.440718 -12.440718 0.0022201661 0.00060044193 -0.00091546264 0.006975519 -12.440718 0 1688500 -12.440718 -12.440718 -3.3019899e-05 5.3920986e-05 -0.00043899561 0.00028601493 -12.440718 0 1688599 -12.440718 -12.440718 -1.6555977e-06 -3.9382897e-06 1.9752079e-06 -3.0037113e-06 -12.440718 0 Loop time of 2.74145 on 1 procs for 703 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 = -12.440470475 -12.4407180759 -12.4407180759 Force two-norm initial, final = 0.0672126 1.91741e-08 Force max component initial, final = 0.0659062 1.29501e-08 Final line search alpha, max atom move = 1 1.29501e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6157 | 2.6157 | 2.6157 | 0.0 | 95.41 Neigh | 0.0084164 | 0.0084164 | 0.0084164 | 0.0 | 0.31 Comm | 0.039637 | 0.039637 | 0.039637 | 0.0 | 1.45 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.05 Other | | 0.07609 | | | 2.78 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1688599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688599 -12.445131 -12.445131 -7.6525072 1.6114233 -0.11808337 -24.450861 -12.445131 0 1688600 -12.445148 -12.445148 3.3165684 5.4874581 4.7640953 -0.30184823 -12.445148 0 1688700 -12.445507 -12.445507 0.052009263 0.028070068 0.035904628 0.092053091 -12.445507 0 1688800 -12.445508 -12.445508 0.02373524 0.038417786 0.026688594 0.0060993397 -12.445508 0 1688900 -12.445508 -12.445508 0.027718629 0.037918189 0.039009196 0.0062285003 -12.445508 0 1689000 -12.445508 -12.445508 0.013282719 0.014731072 0.081934448 -0.056817362 -12.445508 0 1689100 -12.445508 -12.445508 0.0078086877 0.0099156694 0.0080651087 0.0054452849 -12.445508 0 1689200 -12.445508 -12.445508 0.00047703196 -0.014460448 -0.00058355371 0.016475098 -12.445508 0 1689300 -12.445508 -12.445508 0.00091697747 0.0032926492 -0.0067228216 0.0061811048 -12.445508 0 1689400 -12.445508 -12.445508 -4.1885989e-05 -0.00038379975 0.00011577874 0.00014236305 -12.445508 0 1689500 -12.445508 -12.445508 -1.5761573e-05 -3.3870202e-05 -2.5027774e-05 1.1613256e-05 -12.445508 0 1689600 -12.445508 -12.445508 -3.4405036e-08 1.1881899e-07 -1.8095206e-07 -4.1082047e-08 -12.445508 0 1689613 -12.445508 -12.445508 5.5707724e-08 2.6279668e-07 -1.6446359e-07 6.8790083e-08 -12.445508 0 Loop time of 4.91508 on 1 procs for 1014 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 = -12.4451314092 -12.445508265 -12.445508265 Force two-norm initial, final = 0.0819661 1.04611e-09 Force max component initial, final = 0.0804028 8.63811e-10 Final line search alpha, max atom move = 1 8.63811e-10 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.474 | 4.474 | 4.474 | 0.0 | 91.03 Neigh | 0.015592 | 0.015592 | 0.015592 | 0.0 | 0.32 Comm | 0.16246 | 0.16246 | 0.16246 | 0.0 | 3.31 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Modify | 0.0023794 | 0.0023794 | 0.0023794 | 0.0 | 0.05 Other | | 0.2602 | | | 5.29 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1689613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689613 -12.450856 -12.450856 -7.7701658 3.3990353 0.078076892 -26.78761 -12.450856 0 1689700 -12.451362 -12.451362 -0.20448333 -0.21609096 -0.25737091 -0.13998811 -12.451362 0 1689800 -12.451367 -12.451367 0.0041897167 -0.097928705 0.037936253 0.072561602 -12.451367 0 1689900 -12.451368 -12.451368 -0.11331079 -0.024595531 -0.14062019 -0.17471665 -12.451368 0 1690000 -12.451368 -12.451368 -0.019419771 0.0073977341 -0.016870911 -0.048786135 -12.451368 0 1690100 -12.451369 -12.451369 -0.01930028 -0.022953358 -0.015644683 -0.0193028 -12.451369 0 1690200 -12.451369 -12.451369 -0.0074006165 -0.0083350612 -0.013529635 -0.00033715304 -12.451369 0 1690300 -12.451369 -12.451369 -0.0039129532 -0.0040442814 -0.0018469717 -0.0058476064 -12.451369 0 1690400 -12.451369 -12.451369 -0.0010327181 -0.00084610469 -0.0013962499 -0.00085579962 -12.451369 0 1690500 -12.451369 -12.451369 0.0002951872 9.0390449e-06 0.00022164418 0.00065487836 -12.451369 0 1690598 -12.451369 -12.451369 8.1373643e-07 6.9936684e-07 3.0211081e-07 1.4397316e-06 -12.451369 0 Loop time of 4.72705 on 1 procs for 985 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 = -12.450855621 -12.4513686922 -12.4513686922 Force two-norm initial, final = 0.090471 8.08119e-09 Force max component initial, final = 0.088054 4.73262e-09 Final line search alpha, max atom move = 1 4.73262e-09 Iterations, force evaluations = 985 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3224 | 4.3224 | 4.3224 | 0.0 | 91.44 Neigh | 0.029045 | 0.029045 | 0.029045 | 0.0 | 0.61 Comm | 0.041991 | 0.041991 | 0.041991 | 0.0 | 0.89 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.01 Modify | 0.0023723 | 0.0023723 | 0.0023723 | 0.0 | 0.05 Other | | 0.3308 | | | 7.00 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1690598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690598 -12.457666 -12.457666 -9.8886202 2.2282994 0.059699462 -31.95386 -12.457666 0 1690600 -12.457698 -12.457698 -3.1701544 -4.1240953 -4.1961875 -1.1901803 -12.457698 0 1690700 -12.458356 -12.458356 -1.109376 -1.0839757 -1.0699347 -1.1742177 -12.458356 0 1690800 -12.45836 -12.45836 -0.015964703 -0.050227959 0.02133529 -0.01900144 -12.45836 0 1690900 -12.45836 -12.45836 0.027287261 0.056731158 0.0019855657 0.023145059 -12.45836 0 1691000 -12.45836 -12.45836 -0.0021124856 0.005420246 -0.0050783022 -0.0066794007 -12.45836 0 1691100 -12.45836 -12.45836 -4.7304354e-05 -0.0002388283 2.1177307e-05 7.5737934e-05 -12.45836 0 1691200 -12.45836 -12.45836 -1.3346087e-05 -0.00010312196 0.00018918794 -0.00012610424 -12.45836 0 1691300 -12.45836 -12.45836 1.7130724e-06 2.3872561e-06 1.0181538e-06 1.7338073e-06 -12.45836 0 1691324 -12.45836 -12.45836 -2.2093095e-08 2.5252675e-08 -3.0196295e-08 -6.1335664e-08 -12.45836 0 Loop time of 2.82641 on 1 procs for 726 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4576662057 -12.45836027 -12.45836027 Force two-norm initial, final = 0.10721 4.21016e-09 Force max component initial, final = 0.104992 8.64022e-10 Final line search alpha, max atom move = 0.5 4.32011e-10 Iterations, force evaluations = 726 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6312 | 2.6312 | 2.6312 | 0.0 | 93.09 Neigh | 0.021332 | 0.021332 | 0.021332 | 0.0 | 0.75 Comm | 0.052332 | 0.052332 | 0.052332 | 0.0 | 1.85 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.05 Other | | 0.1198 | | | 4.24 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1691324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691324 -12.465555 -12.465555 -12.59828 -0.18196339 0.082507535 -37.695384 -12.465555 0 1691400 -12.466483 -12.466483 2.1367518 3.5764114 3.4346792 -0.60083526 -12.466483 0 1691500 -12.466493 -12.466493 -0.0040837521 -0.022058554 0.036752843 -0.026945545 -12.466493 0 1691600 -12.466493 -12.466493 0.029688974 0.080043488 0.06087983 -0.051856397 -12.466493 0 1691700 -12.466493 -12.466493 -0.007778779 -0.0045401326 -0.012504601 -0.006291603 -12.466493 0 1691800 -12.466493 -12.466493 -0.0041288669 -0.0066021623 0.0035128361 -0.0092972745 -12.466493 0 1691900 -12.466493 -12.466493 -0.00038312637 -0.0012272058 0.0016594312 -0.0015816045 -12.466493 0 1692000 -12.466493 -12.466493 0.00011388617 0.00013227328 0.00019515302 1.4232224e-05 -12.466493 0 1692100 -12.466493 -12.466493 -9.7094216e-05 2.7033465e-05 5.3393936e-05 -0.00037171005 -12.466493 0 1692200 -12.466493 -12.466493 4.6424817e-06 -1.9005541e-06 -1.7787241e-06 1.7606723e-05 -12.466493 0 1692300 -12.466493 -12.466493 -8.0171332e-07 4.8083461e-08 2.4261743e-07 -2.6958409e-06 -12.466493 0 1692381 -12.466493 -12.466493 -1.3042138e-09 -5.5213214e-08 5.0297057e-08 1.0035147e-09 -12.466493 0 Loop time of 3.45931 on 1 procs for 1057 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4655552042 -12.4664931754 -12.4664931754 Force two-norm initial, final = 0.125986 8.84319e-10 Force max component initial, final = 0.123798 1.81211e-10 Final line search alpha, max atom move = 0.5 9.06056e-11 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2172 | 3.2172 | 3.2172 | 0.0 | 93.00 Neigh | 0.01399 | 0.01399 | 0.01399 | 0.0 | 0.40 Comm | 0.052247 | 0.052247 | 0.052247 | 0.0 | 1.51 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.06 Other | | 0.1734 | | | 5.01 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1692381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692381 -12.474712 -12.474712 -13.961829 -1.2203582 0.47410666 -41.139237 -12.474712 0 1692400 -12.475705 -12.475705 -10.934912 -14.815863 -8.4684135 -9.5204593 -12.475705 0 1692500 -12.475853 -12.475853 0.54558119 0.47116506 0.43798258 0.72759591 -12.475853 0 1692600 -12.475853 -12.475853 -0.012831273 0.0065650276 -0.027379137 -0.01767971 -12.475853 0 1692700 -12.475854 -12.475854 0.043768026 -0.012926999 0.033073542 0.11115753 -12.475854 0 1692800 -12.475854 -12.475854 0.0074821443 0.011278759 0.0096920231 0.0014756513 -12.475854 0 1692900 -12.475854 -12.475854 -0.00055196025 -0.00080501837 -0.00022322606 -0.00062763632 -12.475854 0 1693000 -12.475854 -12.475854 6.2052306e-05 0.00014713227 -8.5983125e-05 0.00012500778 -12.475854 0 1693055 -12.475854 -12.475854 -1.1466866e-05 -0.00012860251 -9.8993043e-05 0.00019319495 -12.475854 0 Loop time of 2.45127 on 1 procs for 674 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4747121315 -12.4758536466 -12.4758536466 Force two-norm initial, final = 0.137552 9.06559e-07 Force max component initial, final = 0.135029 6.34124e-07 Final line search alpha, max atom move = 1 6.34124e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2836 | 2.2836 | 2.2836 | 0.0 | 93.16 Neigh | 0.024314 | 0.024314 | 0.024314 | 0.0 | 0.99 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 1.62 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.05 Other | | 0.1023 | | | 4.17 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1693055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693055 -12.484922 -12.484922 -14.007916 -0.72602054 1.0647338 -42.36246 -12.484922 0 1693100 -12.486113 -12.486113 0.16134156 1.0560927 0.58274213 -1.1548101 -12.486113 0 1693200 -12.486185 -12.486185 0.057550667 -0.044571485 0.11883509 0.098388398 -12.486185 0 1693300 -12.486186 -12.486186 0.027997425 0.001526052 -0.0019824791 0.084448702 -12.486186 0 1693400 -12.486186 -12.486186 0.010871002 0.046558013 -0.0016686651 -0.012276341 -12.486186 0 1693500 -12.486186 -12.486186 0.0050056064 0.002121937 0.010096498 0.0027983838 -12.486186 0 1693600 -12.486186 -12.486186 0.015374846 -0.0016988058 0.038534186 0.0092891567 -12.486186 0 1693700 -12.486186 -12.486186 0.0051013199 0.010534229 0.0086203132 -0.0038505825 -12.486186 0 1693800 -12.486186 -12.486186 0.00074071351 0.00059958869 3.5669408e-05 0.0015868824 -12.486186 0 1693900 -12.486186 -12.486186 -0.0025628321 -0.0024506331 -0.0021082283 -0.0031296348 -12.486186 0 1693940 -12.486186 -12.486186 0.00010999486 0.00011517953 0.00016411806 5.068699e-05 -12.486186 0 Loop time of 2.75719 on 1 procs for 885 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 = -12.4849221474 -12.4861863169 -12.4861863169 Force two-norm initial, final = 0.141724 7.66526e-07 Force max component initial, final = 0.138955 5.38028e-07 Final line search alpha, max atom move = 1 5.38028e-07 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5125 | 2.5125 | 2.5125 | 0.0 | 91.13 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.68 Comm | 0.046406 | 0.046406 | 0.046406 | 0.0 | 1.68 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.06 Other | | 0.1774 | | | 6.44 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1693940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693940 -12.495634 -12.495634 -14.733378 -3.1182844 1.7217958 -42.803645 -12.495634 0 1694000 -12.496926 -12.496926 -0.31916035 -0.29928384 -0.617761 -0.040436222 -12.496926 0 1694100 -12.496951 -12.496951 0.097551628 0.19770241 0.059758719 0.035193754 -12.496951 0 1694200 -12.496952 -12.496952 -0.0092830153 -0.025937191 -0.036246581 0.034334726 -12.496952 0 1694300 -12.496952 -12.496952 0.00097104335 -0.019424554 0.0072382339 0.01509945 -12.496952 0 1694400 -12.496952 -12.496952 0.0030591716 0.02505701 0.005858187 -0.021737683 -12.496952 0 1694495 -12.496952 -12.496952 1.3953636e-05 1.2571795e-05 1.2752025e-05 1.6537089e-05 -12.496952 0 Loop time of 1.78501 on 1 procs for 555 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.495633663 -12.496951626 -12.496951626 Force two-norm initial, final = 0.143622 1.09649e-07 Force max component initial, final = 0.140316 5.42154e-08 Final line search alpha, max atom move = 1 5.42154e-08 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6323 | 1.6323 | 1.6323 | 0.0 | 91.44 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 2.35 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 1.02 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.05 Other | | 0.0915 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1694495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694495 -12.506137 -12.506137 -14.156822 -5.1300622 2.9822661 -40.322671 -12.506137 0 1694500 -12.506863 -12.506863 10.84255 32.042985 21.731278 -21.246612 -12.506863 0 1694600 -12.507305 -12.507305 -0.63696118 -0.74700804 -0.44762132 -0.71625418 -12.507305 0 1694700 -12.507319 -12.507319 0.2993434 0.21004803 0.16900075 0.51898144 -12.507319 0 1694800 -12.507323 -12.507323 -0.078663736 -0.068867397 -0.11779 -0.049333814 -12.507323 0 1694900 -12.507324 -12.507324 -0.013737379 -0.011984181 -0.017712886 -0.011515071 -12.507324 0 1695000 -12.507324 -12.507324 0.0011623671 -0.00061521665 0.00069325894 0.0034090591 -12.507324 0 1695100 -12.507324 -12.507324 2.5879197e-05 -0.00064374126 0.00044341891 0.00027795994 -12.507324 0 1695113 -12.507324 -12.507324 0.0011228858 0.0011572088 0.00090910875 0.0013023398 -12.507324 0 Loop time of 1.79657 on 1 procs for 618 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5061373547 -12.507323881 -12.507323881 Force two-norm initial, final = 0.136259 7.56922e-06 Force max component initial, final = 0.132101 4.26708e-06 Final line search alpha, max atom move = 1 4.26708e-06 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 93.54 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 1.24 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 1.14 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.07211 | | | 4.01 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1695113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695113 -12.51533 -12.51533 -12.542514 -7.5800941 4.1063242 -34.153771 -12.51533 0 1695200 -12.516223 -12.516223 0.13351678 0.29881419 0.13224173 -0.030505592 -12.516223 0 1695300 -12.516232 -12.516232 -0.095038126 -0.078291459 -0.32506382 0.11824091 -12.516232 0 1695400 -12.516232 -12.516232 -0.046497243 -0.082971343 -0.0065805288 -0.049939857 -12.516232 0 1695500 -12.516232 -12.516232 0.019903045 0.019373603 0.01575384 0.024581691 -12.516232 0 1695600 -12.516232 -12.516232 -0.010321905 -0.0031944504 -0.0090890141 -0.018682251 -12.516232 0 1695700 -12.516232 -12.516232 0.00036117208 -0.0021935455 0.00091222646 0.0023648353 -12.516232 0 1695800 -12.516232 -12.516232 0.00028315184 0.001400848 0.0008462834 -0.0013976759 -12.516232 0 1695888 -12.516232 -12.516232 -3.5598179e-05 -9.6065309e-05 -6.5021932e-05 5.4292705e-05 -12.516232 0 Loop time of 1.87894 on 1 procs for 775 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5153297262 -12.5162318245 -12.5162318245 Force two-norm initial, final = 0.117687 5.63448e-07 Force max component initial, final = 0.111829 3.14382e-07 Final line search alpha, max atom move = 0.5 1.57191e-07 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7602 | 1.7602 | 1.7602 | 0.0 | 93.68 Neigh | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.99 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 1.39 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.08 Other | | 0.07211 | | | 3.84 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 45 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 : 1695888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695888 -12.521985 -12.521985 -8.6995716 -9.3101877 6.9793946 -23.767922 -12.521985 0 1695900 -12.522321 -12.522321 -1.2247306 -0.78306501 -0.73059506 -2.1605317 -12.522321 0 1696000 -12.522394 -12.522394 0.042790033 0.14819532 0.47095319 -0.49077841 -12.522394 0 1696100 -12.522395 -12.522395 -0.029691615 -0.074529846 -0.0040370921 -0.010507908 -12.522395 0 1696200 -12.522395 -12.522395 0.0073185666 -0.00076647077 0.019091802 0.0036303681 -12.522395 0 1696300 -12.522395 -12.522395 -0.00037413382 -0.00023127563 -0.00029751141 -0.00059361441 -12.522395 0 1696400 -12.522395 -12.522395 -4.8548925e-06 4.1954838e-07 1.172423e-06 -1.6156649e-05 -12.522395 0 1696469 -12.522395 -12.522395 1.0917292e-06 2.9583347e-06 -2.6359807e-06 2.9528334e-06 -12.522395 0 Loop time of 1.62802 on 1 procs for 581 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 = -12.5219854913 -12.5223946333 -12.5223946333 Force two-norm initial, final = 0.0881674 1.631e-08 Force max component initial, final = 0.077784 9.6797e-09 Final line search alpha, max atom move = 1 9.6797e-09 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 93.51 Neigh | 0.0097661 | 0.0097661 | 0.0097661 | 0.0 | 0.60 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 1.18 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.07542 | | | 4.63 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 23 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 : 1696469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696469 -12.52497 -12.52497 -3.8983085 -10.476278 9.2084314 -10.427079 -12.52497 0 1696500 -12.525048 -12.525048 -0.022912571 -0.26609178 0.14909738 0.048256681 -12.525048 0 1696600 -12.525053 -12.525053 -0.085723749 -0.19750701 0.0026064925 -0.062270732 -12.525053 0 1696700 -12.525053 -12.525053 -0.0096408238 -0.0039078114 0.0053970918 -0.030411752 -12.525053 0 1696800 -12.525053 -12.525053 -0.0090424179 -0.0041502657 -0.0064618778 -0.01651511 -12.525053 0 1696900 -12.525053 -12.525053 -0.017333155 -0.039649211 -0.0091651583 -0.003185096 -12.525053 0 1697000 -12.525053 -12.525053 -0.00039761082 -8.2625472e-05 -0.0008796195 -0.00023058749 -12.525053 0 1697100 -12.525053 -12.525053 -3.3397509e-06 4.453702e-05 -6.3499122e-05 8.9428489e-06 -12.525053 0 1697175 -12.525053 -12.525053 1.8487939e-09 6.8959064e-08 -9.1867139e-08 2.8454457e-08 -12.525053 0 Loop time of 2.32047 on 1 procs for 706 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5249700654 -12.5250531712 -12.5250531712 Force two-norm initial, final = 0.0574436 1.05806e-08 Force max component initial, final = 0.0342749 2.04503e-09 Final line search alpha, max atom move = 0.5 1.02251e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2042 | 2.2042 | 2.2042 | 0.0 | 94.99 Neigh | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 0.13 Comm | 0.033163 | 0.033163 | 0.033163 | 0.0 | 1.43 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.05 Other | | 0.07864 | | | 3.39 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1697175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697175 -12.52437 -12.52437 0.65263168 -10.78707 10.100956 2.6440095 -12.52437 0 1697200 -12.524383 -12.524383 0.097547573 0.12767644 0.058304682 0.1066616 -12.524383 0 1697300 -12.524384 -12.524384 -0.031498987 -0.043801632 -0.019280617 -0.031414712 -12.524384 0 1697400 -12.524384 -12.524384 -0.0069034109 0.0050146247 -0.014029588 -0.01169527 -12.524384 0 1697500 -12.524384 -12.524384 0.0014731808 0.0053138768 -0.001294747 0.0004004127 -12.524384 0 1697600 -12.524384 -12.524384 0.003734786 -0.00023947789 0.0049449511 0.0064988847 -12.524384 0 1697700 -12.524384 -12.524384 0.00055346831 0.0032139313 0.00024330078 -0.0017968271 -12.524384 0 1697800 -12.524384 -12.524384 -0.0011742086 -0.0015282119 -0.00073869039 -0.0012557236 -12.524384 0 1697900 -12.524384 -12.524384 0.0013023874 -0.00080102091 0.0013204479 0.003387735 -12.524384 0 1698000 -12.524384 -12.524384 8.2742963e-05 8.4088113e-05 0.0001096647 5.4476077e-05 -12.524384 0 1698100 -12.524384 -12.524384 5.5670253e-07 1.2415326e-06 5.8601591e-06 -5.4315841e-06 -12.524384 0 1698200 -12.524384 -12.524384 -1.7912853e-07 -2.1265471e-07 -1.4800398e-08 -3.0993048e-07 -12.524384 0 1698230 -12.524384 -12.524384 -3.5956314e-08 -4.9641588e-08 -4.8339872e-08 -9.8874828e-09 -12.524384 0 Loop time of 2.66784 on 1 procs for 1055 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5243703393 -12.5243836385 -12.5243836385 Force two-norm initial, final = 0.0491457 4.17804e-10 Force max component initial, final = 0.0352872 1.62436e-10 Final line search alpha, max atom move = 0.5 8.12182e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4916 | 2.4916 | 2.4916 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051148 | 0.051148 | 0.051148 | 0.0 | 1.92 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.02 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.06 Other | | 0.1228 | | | 4.60 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1698230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698230 -12.526096 -12.526096 -2.5656591 -0.46268192 -0.34601074 -6.8882847 -12.526096 0 1698300 -12.526127 -12.526127 -0.29736877 -0.38397731 -0.060891333 -0.44723767 -12.526127 0 1698400 -12.526128 -12.526128 -0.0040670242 -0.153794 0.091577857 0.050015072 -12.526128 0 1698500 -12.526128 -12.526128 -0.041899958 0.0007529655 0.015384385 -0.14183722 -12.526128 0 1698600 -12.526129 -12.526129 -0.0051960922 0.002853141 -0.014325617 -0.0041158004 -12.526129 0 1698700 -12.526129 -12.526129 0.0073850313 0.00046209853 0.025650009 -0.0039570134 -12.526129 0 1698800 -12.526129 -12.526129 5.712361e-05 0.00021675038 0.00069911902 -0.00074449857 -12.526129 0 1698900 -12.526129 -12.526129 -0.00014208177 -9.2565832e-05 -0.00026053079 -7.3148692e-05 -12.526129 0 1698936 -12.526129 -12.526129 -1.324922e-07 2.45283e-06 -5.2051517e-06 2.3548451e-06 -12.526129 0 Loop time of 1.63936 on 1 procs for 706 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5260956346 -12.5261285196 -12.5261285196 Force two-norm initial, final = 0.0231279 2.85642e-07 Force max component initial, final = 0.0225338 6.21117e-08 Final line search alpha, max atom move = 0.5 3.10558e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 93.89 Neigh | 0.0022166 | 0.0022166 | 0.0022166 | 0.0 | 0.14 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 1.21 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.07 Other | | 0.07687 | | | 4.69 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1698936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698936 -12.523304 -12.523304 4.6122031 -9.2802742 11.683001 11.433883 -12.523304 0 1699000 -12.523395 -12.523395 -0.26269603 -0.20196507 -0.30201791 -0.2841051 -12.523395 0 1699100 -12.523396 -12.523396 0.0077625984 0.027301007 0.05711955 -0.061132762 -12.523396 0 1699200 -12.523396 -12.523396 0.0060041894 0.0043551549 0.0069485927 0.0067088206 -12.523396 0 1699300 -12.523396 -12.523396 4.9434249e-07 9.2758737e-06 -9.5713112e-07 -6.8357151e-06 -12.523396 0 1699331 -12.523396 -12.523396 -1.504624e-06 6.8601687e-06 -1.4405657e-06 -9.933475e-06 -12.523396 0 Loop time of 0.997751 on 1 procs for 395 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5233035611 -12.5233961741 -12.5233961741 Force two-norm initial, final = 0.0620162 1.9209e-07 Force max component initial, final = 0.0382157 4.01655e-08 Final line search alpha, max atom move = 0.5 2.00827e-08 Iterations, force evaluations = 395 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90905 | 0.90905 | 0.90905 | 0.0 | 91.11 Neigh | 0.003077 | 0.003077 | 0.003077 | 0.0 | 0.31 Comm | 0.035899 | 0.035899 | 0.035899 | 0.0 | 3.60 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.04895 | | | 4.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1699331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699331 -12.519112 -12.519112 6.5115422 -8.7861599 11.145598 17.175189 -12.519112 0 1699400 -12.519294 -12.519294 -0.30176254 -0.45222154 -0.04874862 -0.40431746 -12.519294 0 1699500 -12.519299 -12.519299 -0.17851076 -0.34558797 0.17132389 -0.36126821 -12.519299 0 1699600 -12.519301 -12.519301 -0.046466278 0.13408288 -0.069492734 -0.20398898 -12.519301 0 1699700 -12.519304 -12.519304 -0.2390284 -0.66125944 -0.11099652 0.055170766 -12.519304 0 1699800 -12.519304 -12.519304 0.0012562223 0.00091088439 0.0016305939 0.0012271886 -12.519304 0 1699900 -12.519304 -12.519304 0.00054216791 0.00020067215 0.00087693212 0.00054889946 -12.519304 0 1700000 -12.519304 -12.519304 0.00013897149 6.0262562e-05 0.00022879591 0.00012785598 -12.519304 0 1700037 -12.519304 -12.519304 -8.3944058e-09 -5.2344521e-07 -2.0411283e-07 7.0237482e-07 -12.519304 0 Loop time of 2.46545 on 1 procs for 706 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5191117993 -12.5193040282 -12.5193040282 Force two-norm initial, final = 0.0738834 3.18903e-08 Force max component initial, final = 0.0561888 6.53047e-09 Final line search alpha, max atom move = 0.5 3.26523e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3093 | 2.3093 | 2.3093 | 0.0 | 93.67 Neigh | 0.0090487 | 0.0090487 | 0.0090487 | 0.0 | 0.37 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 1.50 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.05 Other | | 0.1084 | | | 4.39 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1700037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700037 -12.514606 -12.514606 7.1750508 -7.1615705 9.8045903 18.882133 -12.514606 0 1700100 -12.514825 -12.514825 -0.30215654 -0.31559827 -0.11340555 -0.4774658 -12.514825 0 1700200 -12.51483 -12.51483 0.031672324 0.11445155 0.079110872 -0.098545453 -12.51483 0 1700300 -12.51483 -12.51483 -0.0072338566 -0.031435051 -0.029886274 0.039619756 -12.51483 0 1700400 -12.51483 -12.51483 0.021009862 0.010797293 -0.081862025 0.13409432 -12.51483 0 1700500 -12.51483 -12.51483 -0.018387034 -0.0064930336 -0.017829801 -0.030838269 -12.51483 0 1700600 -12.51483 -12.51483 -8.4026001e-05 -5.6737453e-05 -7.3335007e-05 -0.00012200554 -12.51483 0 1700619 -12.51483 -12.51483 2.7404027e-05 5.7875458e-05 4.823357e-05 -2.3896946e-05 -12.51483 0 Loop time of 2.06248 on 1 procs for 582 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5146056179 -12.5148304372 -12.5148304372 Force two-norm initial, final = 0.0746298 3.73521e-07 Force max component initial, final = 0.0617853 1.8945e-07 Final line search alpha, max atom move = 1 1.8945e-07 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.937 | 1.937 | 1.937 | 0.0 | 93.91 Neigh | 0.032815 | 0.032815 | 0.032815 | 0.0 | 1.59 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 1.11 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.05 Other | | 0.06855 | | | 3.32 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1700619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700619 -12.510468 -12.510468 6.6883413 -5.5490683 8.0296262 17.584466 -12.510468 0 1700700 -12.510658 -12.510658 -0.09855241 -0.30985991 -0.42241276 0.43661543 -12.510658 0 1700800 -12.510661 -12.510661 0.0044176419 -0.010727911 0.032478013 -0.0084971765 -12.510661 0 1700900 -12.510661 -12.510661 0.0093302877 0.0048496264 0.057636903 -0.034495667 -12.510661 0 1701000 -12.510661 -12.510661 0.0017869878 -0.001544462 0.0088229304 -0.0019175051 -12.510661 0 1701034 -12.510661 -12.510661 -0.00020836698 -2.6868779e-05 -0.00035550583 -0.00024272634 -12.510661 0 Loop time of 1.76023 on 1 procs for 415 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 = -12.5104682851 -12.5106605394 -12.5106605394 Force two-norm initial, final = 0.0669405 1.60632e-06 Force max component initial, final = 0.057552 1.1637e-06 Final line search alpha, max atom move = 1 1.1637e-06 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 95.02 Neigh | 0.022815 | 0.022815 | 0.022815 | 0.0 | 1.30 Comm | 0.012846 | 0.012846 | 0.012846 | 0.0 | 0.73 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.05122 | | | 2.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1701034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701034 -12.507084 -12.507084 6.5095291 -4.0141208 6.0897889 17.452919 -12.507084 0 1701100 -12.507228 -12.507228 0.020623922 -0.07509298 0.31266035 -0.1756956 -12.507228 0 1701200 -12.507233 -12.507233 0.030715283 0.014267469 -0.0070163225 0.084894704 -12.507233 0 1701300 -12.507234 -12.507234 0.010267214 0.018684422 -0.010856292 0.022973512 -12.507234 0 1701400 -12.507234 -12.507234 -0.0039237845 0.019696917 -0.0041287236 -0.027339547 -12.507234 0 1701500 -12.507234 -12.507234 0.003655691 0.0030223717 0.0026318136 0.0053128877 -12.507234 0 1701600 -12.507234 -12.507234 -0.0065184614 -0.010719129 -0.0058207593 -0.0030154954 -12.507234 0 1701700 -12.507234 -12.507234 8.3733963e-05 9.930448e-05 0.00027453117 -0.00012263376 -12.507234 0 1701712 -12.507234 -12.507234 -0.00012467854 -3.1179202e-05 -0.00012282501 -0.00022003141 -12.507234 0 Loop time of 2.04897 on 1 procs for 678 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 = -12.507084297 -12.5072335511 -12.5072335511 Force two-norm initial, final = 0.0627486 8.68848e-07 Force max component initial, final = 0.0571336 7.20258e-07 Final line search alpha, max atom move = 1 7.20258e-07 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9065 | 1.9065 | 1.9065 | 0.0 | 93.05 Neigh | 0.0067825 | 0.0067825 | 0.0067825 | 0.0 | 0.33 Comm | 0.052559 | 0.052559 | 0.052559 | 0.0 | 2.57 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.06 Other | | 0.08173 | | | 3.99 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1701712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701712 -12.504698 -12.504698 3.5387331 -3.1504468 3.7341156 10.032531 -12.504698 0 1701800 -12.50476 -12.50476 -0.13263061 -0.13393922 0.016701255 -0.28065386 -12.50476 0 1701900 -12.504761 -12.504761 0.025659418 0.10973323 -0.076551339 0.043796365 -12.504761 0 1702000 -12.504761 -12.504761 0.0071271996 0.0039407386 0.049648967 -0.032208107 -12.504761 0 1702100 -12.504761 -12.504761 0.00089320784 0.00027171825 0.00056958313 0.0018383221 -12.504761 0 1702141 -12.504761 -12.504761 0.0005159108 0.00025380914 0.00040606333 0.00088785992 -12.504761 0 Loop time of 1.21872 on 1 procs for 429 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.504697879 -12.504760757 -12.504760757 Force two-norm initial, final = 0.0371733 5.07139e-06 Force max component initial, final = 0.0328493 2.90701e-06 Final line search alpha, max atom move = 1 2.90701e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 94.86 Neigh | 0.0040941 | 0.0040941 | 0.0040941 | 0.0 | 0.34 Comm | 0.01313 | 0.01313 | 0.01313 | 0.0 | 1.08 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.04459 | | | 3.66 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1702141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702141 -12.503359 -12.503359 1.768774 -1.8490325 1.7837332 5.3716213 -12.503359 0 1702200 -12.503377 -12.503377 -0.26246854 0.05042937 -0.28645808 -0.55137692 -12.503377 0 1702300 -12.503377 -12.503377 -0.0091725429 -0.0033965486 -0.011645756 -0.012475324 -12.503377 0 1702400 -12.503377 -12.503377 -0.0084798427 0.0072943363 -0.024152974 -0.0085808902 -12.503377 0 1702500 -12.503377 -12.503377 -0.00035325547 0.00096362094 0.00036092049 -0.0023843078 -12.503377 0 1702600 -12.503377 -12.503377 -0.0039121621 0.00021028471 -0.0039894876 -0.0079572835 -12.503377 0 1702700 -12.503377 -12.503377 -0.000305376 -0.00071372793 -0.00088500463 0.00068260454 -12.503377 0 1702800 -12.503377 -12.503377 0.00013012519 0.00014783518 0.00018088606 6.1654331e-05 -12.503377 0 1702846 -12.503377 -12.503377 -3.7880628e-07 -1.0228721e-05 1.8888609e-05 -9.7963074e-06 -12.503377 0 Loop time of 2.51414 on 1 procs for 705 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5033592952 -12.5033773133 -12.5033773133 Force two-norm initial, final = 0.0198331 9.20516e-08 Force max component initial, final = 0.0175903 6.18572e-08 Final line search alpha, max atom move = 0.5 3.09286e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.355 | 2.355 | 2.355 | 0.0 | 93.67 Neigh | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 0.07 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 2.14 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.05 Other | | 0.1019 | | | 4.05 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702846 -12.503121 -12.503121 0.29102881 -0.11056909 0.30153951 0.68211601 -12.503121 0 1702900 -12.503122 -12.503122 0.018810061 0.0084064252 0.070068931 -0.022045174 -12.503122 0 1703000 -12.503122 -12.503122 0.001150119 0.017009256 -0.031736069 0.01817717 -12.503122 0 1703100 -12.503122 -12.503122 -0.0048623346 -3.497656e-05 0.005558854 -0.020110881 -12.503122 0 1703200 -12.503122 -12.503122 -0.00030987539 -0.0018107869 0.0012867447 -0.00040558401 -12.503122 0 1703300 -12.503122 -12.503122 -8.9557588e-05 -0.00021414124 3.0194785e-05 -8.4726311e-05 -12.503122 0 1703400 -12.503122 -12.503122 -1.3961252e-05 1.12432e-05 -3.3901907e-05 -1.9225049e-05 -12.503122 0 1703500 -12.503122 -12.503122 -1.7348767e-05 -3.9960981e-06 -4.2555071e-05 -5.4951307e-06 -12.503122 0 1703552 -12.503122 -12.503122 1.2092469e-09 -8.6008827e-09 -2.8088806e-08 4.0317429e-08 -12.503122 0 Loop time of 1.6566 on 1 procs for 706 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.503121356 -12.5031216129 -12.5031216129 Force two-norm initial, final = 0.00250319 2.51662e-09 Force max component initial, final = 0.00223384 5.47524e-10 Final line search alpha, max atom move = 0.5 2.73762e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 1.21 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.07 Other | | 0.07603 | | | 4.59 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1703552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703552 -12.503979 -12.503979 -1.1484974 1.5954093 -1.1228544 -3.9180469 -12.503979 0 1703600 -12.503989 -12.503989 0.0057901609 -0.038599167 0.056318071 -0.00034842117 -12.503989 0 1703700 -12.503989 -12.503989 0.0066233507 0.0059410514 0.014455066 -0.00052606522 -12.503989 0 1703800 -12.503989 -12.503989 0.0072277382 0.012368014 0.0079950701 0.0013201304 -12.503989 0 1703900 -12.50399 -12.50399 0.001019578 0.0047343182 -0.00018428641 -0.0014912977 -12.50399 0 1704000 -12.50399 -12.50399 -0.0002093276 0.00051691633 0.00042991026 -0.0015748094 -12.50399 0 1704100 -12.50399 -12.50399 -0.00066824521 -0.00013526669 0.00071348138 -0.0025829503 -12.50399 0 1704200 -12.50399 -12.50399 -7.6861104e-05 2.1210987e-05 -2.0261841e-05 -0.00023153246 -12.50399 0 1704300 -12.50399 -12.50399 -4.0002544e-05 -4.4870703e-06 5.8017342e-06 -0.0001213223 -12.50399 0 1704400 -12.50399 -12.50399 1.0822587e-05 2.0220115e-05 2.8653147e-05 -1.6405501e-05 -12.50399 0 1704500 -12.50399 -12.50399 2.2348041e-05 1.749323e-05 2.6358161e-05 2.3192732e-05 -12.50399 0 1704600 -12.50399 -12.50399 1.1403654e-05 -1.0554005e-05 1.2424118e-06 4.3522554e-05 -12.50399 0 1704653 -12.50399 -12.50399 2.1178369e-07 1.5204199e-06 1.2113288e-06 -2.0963977e-06 -12.50399 0 Loop time of 3.36877 on 1 procs for 1101 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5039791288 -12.5039895016 -12.5039895016 Force two-norm initial, final = 0.0145926 1.12162e-08 Force max component initial, final = 0.0128312 6.86563e-09 Final line search alpha, max atom move = 0.5 3.43281e-09 Iterations, force evaluations = 1101 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0944 | 3.0944 | 3.0944 | 0.0 | 91.85 Neigh | 0.0022364 | 0.0022364 | 0.0022364 | 0.0 | 0.07 Comm | 0.040472 | 0.040472 | 0.040472 | 0.0 | 1.20 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.06 Other | | 0.2293 | | | 6.81 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1704653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704653 -12.505932 -12.505932 -3.5192263 2.3978957 -3.6698622 -9.2857123 -12.505932 0 1704700 -12.505984 -12.505984 -0.27145309 -0.28465464 -0.21222712 -0.3174775 -12.505984 0 1704800 -12.505985 -12.505985 0.089403876 0.020844658 0.18668478 0.060682187 -12.505985 0 1704900 -12.505985 -12.505985 0.017722122 0.040843697 -4.5226246e-05 0.012367894 -12.505985 0 1705000 -12.505985 -12.505985 0.02629064 0.046676824 -0.011635356 0.043830451 -12.505985 0 1705100 -12.505985 -12.505985 -0.0017752968 0.00047119035 0.0045948503 -0.010391931 -12.505985 0 1705200 -12.505985 -12.505985 0.0016537095 0.0022858391 0.0017682337 0.00090705552 -12.505985 0 1705300 -12.505985 -12.505985 0.00021043776 0.00017352053 9.8986662e-05 0.00035880608 -12.505985 0 1705359 -12.505985 -12.505985 -1.5364547e-07 -8.106356e-08 -1.9608537e-07 -1.8378749e-07 -12.505985 0 Loop time of 2.10267 on 1 procs for 706 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5059324579 -12.5059852798 -12.5059852798 Force two-norm initial, final = 0.0341474 1.75148e-08 Force max component initial, final = 0.0304085 3.67487e-09 Final line search alpha, max atom move = 0.5 1.83744e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 94.91 Neigh | 0.003391 | 0.003391 | 0.003391 | 0.0 | 0.16 Comm | 0.037974 | 0.037974 | 0.037974 | 0.0 | 1.81 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.06 Other | | 0.06409 | | | 3.05 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1705359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705359 -12.50895 -12.50895 -3.347485 5.0362733 -4.4300379 -10.64869 -12.50895 0 1705400 -12.509041 -12.509041 -0.019492796 1.0322257 -1.174701 0.083996922 -12.509041 0 1705500 -12.509047 -12.509047 -0.21525493 0.017918854 -0.64183401 -0.021849633 -12.509047 0 1705600 -12.509048 -12.509048 0.13437508 0.13664136 -0.037419378 0.30390325 -12.509048 0 1705700 -12.509048 -12.509048 0.0087787172 0.037283521 0.018844475 -0.029791844 -12.509048 0 1705800 -12.509048 -12.509048 0.011606079 0.055670921 0.0041594453 -0.025012131 -12.509048 0 1705900 -12.509048 -12.509048 -0.012161854 0.0037016351 -0.029753157 -0.01043404 -12.509048 0 1706000 -12.509048 -12.509048 0.00069304884 -0.004068391 0.0027839674 0.0033635701 -12.509048 0 1706100 -12.509048 -12.509048 -0.00063692482 0.0019740462 -0.0021478048 -0.0017370159 -12.509048 0 1706200 -12.509048 -12.509048 4.4752103e-08 5.1211788e-07 2.0391684e-07 -5.8177841e-07 -12.509048 0 1706207 -12.509048 -12.509048 5.4321857e-07 1.7252509e-06 9.8371301e-07 -1.0793082e-06 -12.509048 0 Loop time of 2.32922 on 1 procs for 848 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5089497404 -12.5090483523 -12.5090483523 Force two-norm initial, final = 0.0420298 7.95923e-09 Force max component initial, final = 0.0348676 5.64779e-09 Final line search alpha, max atom move = 0.5 2.8239e-09 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1998 | 2.1998 | 2.1998 | 0.0 | 94.44 Neigh | 0.0063317 | 0.0063317 | 0.0063317 | 0.0 | 0.27 Comm | 0.037152 | 0.037152 | 0.037152 | 0.0 | 1.60 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.06 Other | | 0.08437 | | | 3.62 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1706207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706207 -12.512816 -12.512816 -5.8748447 4.7255274 -6.8126927 -15.537369 -12.512816 0 1706300 -12.512982 -12.512982 0.067087228 -0.20893764 0.22735743 0.1828419 -12.512982 0 1706400 -12.512982 -12.512982 -0.028891583 -0.059070539 -0.084033779 0.056429568 -12.512982 0 1706500 -12.512983 -12.512983 -0.10994114 -0.065895967 -0.21485197 -0.049075472 -12.512983 0 1706600 -12.512983 -12.512983 -0.0090222856 -0.019627153 -0.03402838 0.026588676 -12.512983 0 1706700 -12.512983 -12.512983 -0.00057160389 -0.0033484533 -0.0017917126 0.0034253542 -12.512983 0 1706800 -12.512983 -12.512983 -0.00020542435 -0.00054753801 -0.00034240394 0.00027366891 -12.512983 0 1706867 -12.512983 -12.512983 4.3407804e-06 -8.6140848e-06 -2.5199301e-05 4.6835727e-05 -12.512983 0 Loop time of 2.21798 on 1 procs for 660 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.512816167 -12.5129833287 -12.5129833287 Force two-norm initial, final = 0.0586394 1.85427e-07 Force max component initial, final = 0.0508676 1.53341e-07 Final line search alpha, max atom move = 1 1.53341e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0909 | 2.0909 | 2.0909 | 0.0 | 94.27 Neigh | 0.010755 | 0.010755 | 0.010755 | 0.0 | 0.48 Comm | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.99 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.06 Other | | 0.09291 | | | 4.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1706867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706867 -12.517166 -12.517166 -7.147593 4.9581974 -8.392769 -18.008207 -12.517166 0 1706900 -12.517368 -12.517368 0.24671548 4.5108794 -2.0147469 -1.7559861 -12.517368 0 1707000 -12.517382 -12.517382 0.1022938 0.1648423 0.24513924 -0.10310013 -12.517382 0 1707100 -12.517383 -12.517383 -0.11003357 -0.057024986 -0.10656639 -0.16650933 -12.517383 0 1707200 -12.517383 -12.517383 0.013438149 0.011213651 -0.0027074503 0.031808245 -12.517383 0 1707300 -12.517383 -12.517383 -0.0061831364 -0.0044142938 -0.0087389847 -0.0053961306 -12.517383 0 1707400 -12.517383 -12.517383 0.00054322957 0.0011676367 0.0003619719 0.00010008008 -12.517383 0 1707500 -12.517383 -12.517383 -0.00015268774 -0.00027779764 -0.0002017429 2.1477336e-05 -12.517383 0 1707510 -12.517383 -12.517383 -9.8505431e-05 -0.0001377928 8.1756639e-06 -0.00016589915 -12.517383 0 Loop time of 1.59304 on 1 procs for 643 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 = -12.5171660849 -12.5173834004 -12.5173834004 Force two-norm initial, final = 0.068091 7.70296e-07 Force max component initial, final = 0.0589448 5.43047e-07 Final line search alpha, max atom move = 1 5.43047e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 91.70 Neigh | 0.011119 | 0.011119 | 0.011119 | 0.0 | 0.70 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 1.24 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.07 Other | | 0.1001 | | | 6.28 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 25 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 : 1707510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707510 -12.521433 -12.521433 -6.2005483 7.5944123 -9.7872923 -16.408765 -12.521433 0 1707600 -12.521625 -12.521625 0.38709261 0.38483979 0.74639825 0.030039782 -12.521625 0 1707700 -12.521627 -12.521627 -0.04388236 -0.1300464 0.089769885 -0.091370562 -12.521627 0 1707800 -12.521627 -12.521627 -0.065833034 -0.093060479 -0.046021577 -0.058417045 -12.521627 0 1707900 -12.521627 -12.521627 0.013861276 0.018830827 -0.0076518314 0.030404832 -12.521627 0 1708000 -12.521627 -12.521627 -0.0061888162 0.013242311 -0.013356961 -0.018451799 -12.521627 0 1708100 -12.521627 -12.521627 -0.00076690772 0.002740901 -0.0094183826 0.0043767585 -12.521627 0 1708200 -12.521627 -12.521627 0.00070703888 0.0028198076 -0.00032498867 -0.00037370229 -12.521627 0 1708300 -12.521627 -12.521627 -0.00011308766 7.3732264e-06 -6.6255408e-05 -0.0002803808 -12.521627 0 1708400 -12.521627 -12.521627 -1.8502057e-05 -9.1770217e-06 -1.3912765e-05 -3.2416385e-05 -12.521627 0 1708407 -12.521627 -12.521627 -2.1516252e-06 3.9115522e-06 1.694139e-06 -1.2060567e-05 -12.521627 0 Loop time of 2.39469 on 1 procs for 897 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 = -12.5214334223 -12.5216272171 -12.5216272171 Force two-norm initial, final = 0.0682446 5.66995e-08 Force max component initial, final = 0.0536964 3.94695e-08 Final line search alpha, max atom move = 1 3.94695e-08 Iterations, force evaluations = 897 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2049 | 2.2049 | 2.2049 | 0.0 | 92.08 Neigh | 0.0031343 | 0.0031343 | 0.0031343 | 0.0 | 0.13 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 1.58 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.07 Other | | 0.1468 | | | 6.13 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1708407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708407 -12.524653 -12.524653 -4.9478143 8.2556626 -10.739168 -12.359937 -12.524653 0 1708500 -12.524766 -12.524766 -0.03087345 -0.11624609 0.0019030632 0.02172268 -12.524766 0 1708600 -12.524767 -12.524767 -0.046100731 -0.04221598 -0.067050522 -0.029035689 -12.524767 0 1708700 -12.524767 -12.524767 -0.0052253533 0.0051111633 -0.0036245625 -0.017162661 -12.524767 0 1708800 -12.524767 -12.524767 0.0067481955 0.0072837247 0.0060868367 0.0068740251 -12.524767 0 1708900 -12.524767 -12.524767 0.00046376861 6.0615687e-07 0.00025636591 0.0011343338 -12.524767 0 1708922 -12.524767 -12.524767 0.00054544763 0.0010540763 0.00037961603 0.00020265055 -12.524767 0 Loop time of 1.43213 on 1 procs for 515 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 = -12.5246529687 -12.5247668526 -12.5247668526 Force two-norm initial, final = 0.0606181 3.8498e-06 Force max component initial, final = 0.0404385 3.44729e-06 Final line search alpha, max atom move = 1 3.44729e-06 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3651 | 1.3651 | 1.3651 | 0.0 | 95.32 Neigh | 0.0055244 | 0.0055244 | 0.0055244 | 0.0 | 0.39 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 1.10 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.04474 | | | 3.12 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1708922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708922 -12.525682 -12.525682 -1.3686286 10.543041 -10.985927 -3.6629995 -12.525682 0 1709000 -12.5257 -12.5257 -0.0020914133 0.11897365 -0.068441122 -0.056806765 -12.5257 0 1709100 -12.5257 -12.5257 0.0031214324 0.025323667 0.0059560783 -0.021915448 -12.5257 0 1709200 -12.525701 -12.525701 0.019508884 0.013082683 0.046548769 -0.0011048012 -12.525701 0 1709300 -12.525701 -12.525701 0.0017007293 0.0016995923 0.0011539415 0.002248654 -12.525701 0 1709400 -12.525701 -12.525701 0.00647361 0.0063521033 0.0087804081 0.0042883186 -12.525701 0 1709500 -12.525701 -12.525701 0.00023276115 0.00037943547 0.00029442171 2.4426257e-05 -12.525701 0 1709517 -12.525701 -12.525701 -0.0010978714 -0.0012381603 -0.00090024468 -0.0011552092 -12.525701 0 Loop time of 2.04648 on 1 procs for 595 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.525681893 -12.5257005137 -12.5257005137 Force two-norm initial, final = 0.0512953 6.30882e-06 Force max component initial, final = 0.0359373 4.04901e-06 Final line search alpha, max atom move = 1 4.04901e-06 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8868 | 1.8868 | 1.8868 | 0.0 | 92.20 Neigh | 0.0022209 | 0.0022209 | 0.0022209 | 0.0 | 0.11 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 0.96 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.06 Other | | 0.1365 | | | 6.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1709517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709517 -12.52334 -12.52334 3.8822651 11.668871 -9.6035394 9.5814641 -12.52334 0 1709600 -12.523408 -12.523408 -0.0053962914 -0.0034526933 -0.0018527915 -0.010883389 -12.523408 0 1709700 -12.523408 -12.523408 0.0016413121 0.012111896 -0.0028870412 -0.0043009188 -12.523408 0 1709800 -12.523408 -12.523408 0.0020613465 0.0014860154 0.0051629765 -0.00046495227 -12.523408 0 1709900 -12.523408 -12.523408 -0.00048245049 -0.00086219701 -0.00026694717 -0.0003182073 -12.523408 0 1710000 -12.523408 -12.523408 -7.5705079e-05 -3.8841029e-05 0.00021650525 -0.00040477946 -12.523408 0 1710082 -12.523408 -12.523408 -8.695388e-05 -0.00013932481 0.00015567536 -0.0002772122 -12.523408 0 Loop time of 1.34407 on 1 procs for 565 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5233396564 -12.5234082178 -12.5234082178 Force two-norm initial, final = 0.0589229 1.1386e-06 Force max component initial, final = 0.0381697 9.06757e-07 Final line search alpha, max atom move = 1 9.06757e-07 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 91.61 Neigh | 0.0042892 | 0.0042892 | 0.0042892 | 0.0 | 0.32 Comm | 0.018578 | 0.018578 | 0.018578 | 0.0 | 1.38 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.08 Other | | 0.08858 | | | 6.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1710082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710082 -12.517197 -12.517197 9.2943367 11.273987 -8.6284553 25.237479 -12.517197 0 1710100 -12.517538 -12.517538 -1.3241435 -2.0534908 -1.1324442 -0.78649538 -12.517538 0 1710200 -12.517597 -12.517597 -0.057406142 -0.034346064 -0.093772201 -0.044100163 -12.517597 0 1710300 -12.517597 -12.517597 -0.011810654 -0.059894571 0.08376866 -0.059306051 -12.517597 0 1710400 -12.517597 -12.517597 0.05308596 0.059406264 0.031839162 0.068012452 -12.517597 0 1710500 -12.517597 -12.517597 0.00034247939 0.00045119248 0.00037343293 0.00020281276 -12.517597 0 1710600 -12.517597 -12.517597 -4.1444036e-06 5.9341247e-05 0.00015106802 -0.00022284248 -12.517597 0 1710700 -12.517597 -12.517597 -1.4659415e-05 -2.0886367e-05 -1.6632704e-05 -6.4591725e-06 -12.517597 0 1710798 -12.517597 -12.517597 6.9774138e-08 4.1640041e-09 -2.1650826e-08 2.2680924e-07 -12.517597 0 Loop time of 1.98106 on 1 procs for 716 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5171969784 -12.5175970287 -12.5175970287 Force two-norm initial, final = 0.0963825 1.13961e-09 Force max component initial, final = 0.0825634 7.41929e-10 Final line search alpha, max atom move = 0.5 3.70964e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8631 | 1.8631 | 1.8631 | 0.0 | 94.04 Neigh | 0.013933 | 0.013933 | 0.013933 | 0.0 | 0.70 Comm | 0.023065 | 0.023065 | 0.023065 | 0.0 | 1.16 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.06 Other | | 0.07957 | | | 4.02 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1710798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710798 -12.507974 -12.507974 14.778237 10.086039 -5.8214749 40.070148 -12.507974 0 1710800 -12.508027 -12.508027 -0.65689048 1.0586431 2.2470156 -5.2763301 -12.508027 0 1710900 -12.50891 -12.50891 0.25003945 -0.57532996 0.40769316 0.91775515 -12.50891 0 1711000 -12.508916 -12.508916 0.056110556 0.10366714 0.084337577 -0.019673049 -12.508916 0 1711100 -12.508916 -12.508916 0.03368927 -0.040172748 0.059283085 0.081957473 -12.508916 0 1711200 -12.508916 -12.508916 -0.0035683361 -0.0011567753 -4.1464439e-05 -0.0095067685 -12.508916 0 1711300 -12.508916 -12.508916 0.0013654824 0.0018775894 0.0029274276 -0.00070856987 -12.508916 0 1711400 -12.508916 -12.508916 2.5452494e-07 9.578003e-06 1.2108637e-05 -2.0923065e-05 -12.508916 0 1711500 -12.508916 -12.508916 -1.5110468e-06 -1.2740248e-06 -1.7563285e-06 -1.502787e-06 -12.508916 0 1711504 -12.508916 -12.508916 1.4241038e-09 2.3496765e-07 1.1243458e-07 -3.4312991e-07 -12.508916 0 Loop time of 1.88873 on 1 procs for 706 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5079737293 -12.5089161076 -12.5089161076 Force two-norm initial, final = 0.139381 8.15934e-09 Force max component initial, final = 0.131125 1.55758e-09 Final line search alpha, max atom move = 0.5 7.7879e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 92.69 Neigh | 0.029514 | 0.029514 | 0.029514 | 0.0 | 1.56 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 1.29 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.02 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.07 Other | | 0.08237 | | | 4.36 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1711504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711504 -12.497235 -12.497235 17.697884 7.3659292 -4.3420152 50.069737 -12.497235 0 1711600 -12.498606 -12.498606 0.093452177 0.011909995 0.18112132 0.087325218 -12.498606 0 1711700 -12.498614 -12.498614 -0.051184982 -0.14587978 -0.092332566 0.084657399 -12.498614 0 1711800 -12.498614 -12.498614 -0.01677959 0.0065828651 0.0069959444 -0.063917578 -12.498614 0 1711900 -12.498615 -12.498615 0.10129835 0.18051409 0.13128139 -0.007900447 -12.498615 0 1712000 -12.498615 -12.498615 -0.029376442 -0.010848324 -0.011064773 -0.06621623 -12.498615 0 1712100 -12.498615 -12.498615 0.0054837481 0.01344904 0.018529337 -0.015527134 -12.498615 0 1712200 -12.498615 -12.498615 0.0053476709 0.011844733 0.0097359681 -0.005537689 -12.498615 0 1712300 -12.498615 -12.498615 0.00020737576 0.00018603726 0.00020267847 0.00023341154 -12.498615 0 Loop time of 1.8437 on 1 procs for 796 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4972349543 -12.4986152421 -12.4986152421 Force two-norm initial, final = 0.169831 1.77335e-06 Force max component initial, final = 0.163924 7.64078e-07 Final line search alpha, max atom move = 1 7.64078e-07 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6938 | 1.6938 | 1.6938 | 0.0 | 91.87 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 0.88 Comm | 0.045241 | 0.045241 | 0.045241 | 0.0 | 2.45 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.07 Other | | 0.0868 | | | 4.71 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1712300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712300 -12.486224 -12.486224 19.650586 5.0821014 -1.928136 55.797794 -12.486224 0 1712400 -12.487814 -12.487814 0.59126288 1.8574789 1.0568999 -1.1405901 -12.487814 0 1712500 -12.487843 -12.487843 -0.044595953 -0.0014542597 -0.14946068 0.017127081 -12.487843 0 1712600 -12.487843 -12.487843 -0.0033830744 -0.043072089 0.046404001 -0.013481135 -12.487843 0 1712700 -12.487843 -12.487843 -0.0092207538 0.0086122095 0.014101428 -0.050375899 -12.487843 0 1712800 -12.487843 -12.487843 0.014122278 0.00033286844 -0.00052735479 0.04256132 -12.487843 0 1712900 -12.487843 -12.487843 -0.0064405169 -0.0016842037 -0.0011688467 -0.0164685 -12.487843 0 1712969 -12.487843 -12.487843 0.0012170281 0.0015114841 0.0015674751 0.00057212517 -12.487843 0 Loop time of 1.94996 on 1 procs for 669 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 = -12.4862237144 -12.487843304 -12.487843304 Force two-norm initial, final = 0.187394 7.75024e-06 Force max component initial, final = 0.182778 5.13781e-06 Final line search alpha, max atom move = 1 5.13781e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 91.69 Neigh | 0.082201 | 0.082201 | 0.082201 | 0.0 | 4.22 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.07 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.05 Other | | 0.05779 | | | 2.96 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1712969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712969 -12.475946 -12.475946 17.485365 0.86376978 -2.0407914 53.633117 -12.475946 0 1713000 -12.477347 -12.477347 -4.305434 -10.670703 -3.7493128 1.5037136 -12.477347 0 1713100 -12.477458 -12.477458 -0.082648708 -0.24784782 -0.22176007 0.22166177 -12.477458 0 1713200 -12.477463 -12.477463 0.33104445 0.55203483 0.15611113 0.2849874 -12.477463 0 1713300 -12.477463 -12.477463 0.00015401086 0.0041347723 -0.0010215914 -0.0026511484 -12.477463 0 1713400 -12.477463 -12.477463 0.0057844177 0.011954901 0.0073781915 -0.0019798395 -12.477463 0 1713500 -12.477463 -12.477463 4.2210141e-05 0.00010014104 6.0624765e-05 -3.4135379e-05 -12.477463 0 1713600 -12.477463 -12.477463 7.0906846e-05 8.9190075e-05 8.2460368e-05 4.1070093e-05 -12.477463 0 1713675 -12.477463 -12.477463 -1.3160666e-10 -6.9560446e-08 8.0421087e-08 -1.125546e-08 -12.477463 0 Loop time of 1.65702 on 1 procs for 706 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4759455003 -12.4774633906 -12.4774633906 Force two-norm initial, final = 0.179628 3.44563e-09 Force max component initial, final = 0.175803 7.32661e-10 Final line search alpha, max atom move = 0.5 3.6633e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 93.87 Neigh | 0.015186 | 0.015186 | 0.015186 | 0.0 | 0.92 Comm | 0.031153 | 0.031153 | 0.031153 | 0.0 | 1.88 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.05412 | | | 3.27 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1713675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713675 -12.466673 -12.466673 16.099277 -0.033718118 -1.611325 49.942873 -12.466673 0 1713700 -12.467872 -12.467872 6.756381 2.1889086 11.762314 6.3179206 -12.467872 0 1713800 -12.468009 -12.468009 0.15534739 -0.0066915606 0.47924653 -0.0065127913 -12.468009 0 1713900 -12.468011 -12.468011 0.01958663 0.080803636 0.043583934 -0.06562768 -12.468011 0 1714000 -12.468011 -12.468011 -0.00019301122 -0.0011336878 0.0015113793 -0.00095672522 -12.468011 0 1714031 -12.468011 -12.468011 -1.1432978e-06 -1.8196942e-07 -3.9670211e-06 7.1909725e-07 -12.468011 0 Loop time of 1.53361 on 1 procs for 356 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4666725901 -12.468010703 -12.468010703 Force two-norm initial, final = 0.167303 2.61535e-07 Force max component initial, final = 0.163809 7.4082e-08 Final line search alpha, max atom move = 0.5 3.7041e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 93.20 Neigh | 0.012266 | 0.012266 | 0.012266 | 0.0 | 0.80 Comm | 0.044914 | 0.044914 | 0.044914 | 0.0 | 2.93 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.04637 | | | 3.02 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1714031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714031 -12.458573 -12.458573 14.592272 -1.5217946 -0.78178672 46.080397 -12.458573 0 1714100 -12.459644 -12.459644 0.55641519 0.93027332 0.33193087 0.40704138 -12.459644 0 1714200 -12.459661 -12.459661 -0.05313728 0.23824361 0.21023146 -0.6078869 -12.459661 0 1714300 -12.459664 -12.459664 0.0045163604 -0.28438644 0.33424538 -0.036309857 -12.459664 0 1714400 -12.45967 -12.45967 -0.0079233351 -0.28488147 -0.5408285 0.80193996 -12.45967 0 1714500 -12.459672 -12.459672 0.0020174505 0.0026945029 0.0016377805 0.0017200682 -12.459672 0 1714600 -12.459672 -12.459672 -0.00014943895 -0.00011994735 9.6171948e-06 -0.00033798668 -12.459672 0 1714700 -12.459672 -12.459672 0.00010470483 -7.8337705e-05 0.00011431183 0.00027814036 -12.459672 0 1714753 -12.459672 -12.459672 1.2512517e-07 5.7688214e-07 4.1502749e-08 -2.4300938e-07 -12.459672 0 Loop time of 3.14907 on 1 procs for 722 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4585728022 -12.4596718852 -12.4596718852 Force two-norm initial, final = 0.154308 1.7624e-08 Force max component initial, final = 0.151231 4.10668e-09 Final line search alpha, max atom move = 0.5 2.05334e-09 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9739 | 2.9739 | 2.9739 | 0.0 | 94.44 Neigh | 0.011769 | 0.011769 | 0.011769 | 0.0 | 0.37 Comm | 0.04291 | 0.04291 | 0.04291 | 0.0 | 1.36 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.05 Other | | 0.1187 | | | 3.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1714753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714753 -12.451592 -12.451592 13.282602 -1.5240564 -0.19034266 41.562205 -12.451592 0 1714800 -12.452412 -12.452412 -0.88492811 -1.4660489 -1.6066254 0.41789002 -12.452412 0 1714900 -12.452468 -12.452468 0.025808576 -0.47230988 0.56296854 -0.01323293 -12.452468 0 1715000 -12.452469 -12.452469 0.057189126 -0.10092267 0.24976849 0.022721566 -12.452469 0 1715100 -12.452469 -12.452469 0.01893173 -0.072760071 0.13410442 -0.0045491568 -12.452469 0 1715200 -12.452469 -12.452469 0.0031229066 -0.011052373 0.017299359 0.0031217338 -12.452469 0 1715300 -12.452469 -12.452469 0.0040307321 -0.0034549982 0.0069103534 0.0086368412 -12.452469 0 1715400 -12.452469 -12.452469 -0.0018648922 -0.00062876435 -0.0041151198 -0.0008507926 -12.452469 0 1715486 -12.452469 -12.452469 -0.0003017847 -0.00078164795 0.00012120813 -0.0002449143 -12.452469 0 Loop time of 3.34869 on 1 procs for 733 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 = -12.4515915958 -12.4524692269 -12.4524692269 Force two-norm initial, final = 0.139098 2.73397e-06 Force max component initial, final = 0.136478 2.5682e-06 Final line search alpha, max atom move = 1 2.5682e-06 Iterations, force evaluations = 733 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.117 | 3.117 | 3.117 | 0.0 | 93.08 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 0.60 Comm | 0.072874 | 0.072874 | 0.072874 | 0.0 | 2.18 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.05 Other | | 0.137 | | | 4.09 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1715486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715486 -12.445725 -12.445725 11.246887 -1.8483008 -0.051818548 35.640781 -12.445725 0 1715500 -12.446248 -12.446248 1.2215733 0.72276328 0.70878782 2.2331688 -12.446248 0 1715600 -12.446374 -12.446374 0.26557847 0.067175159 1.3564784 -0.62691814 -12.446374 0 1715700 -12.446375 -12.446375 -0.012724536 -0.034585198 -0.0090894335 0.0055010242 -12.446375 0 1715800 -12.446375 -12.446375 -0.0030624699 -0.0007913525 -0.0023656968 -0.0060303604 -12.446375 0 1715900 -12.446375 -12.446375 -4.6108638e-06 -5.8247415e-05 6.2177533e-05 -1.776271e-05 -12.446375 0 1716000 -12.446375 -12.446375 -1.1863053e-05 2.7321287e-06 -2.9963309e-05 -8.3579792e-06 -12.446375 0 1716033 -12.446375 -12.446375 -1.6834812e-06 -2.4400894e-07 -3.445583e-06 -1.3608516e-06 -12.446375 0 Loop time of 2.48678 on 1 procs for 547 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 = -12.4457252007 -12.4463754275 -12.4463754275 Force two-norm initial, final = 0.119362 1.22133e-08 Force max component initial, final = 0.117094 1.13247e-08 Final line search alpha, max atom move = 1 1.13247e-08 Iterations, force evaluations = 547 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2673 | 2.2673 | 2.2673 | 0.0 | 91.18 Neigh | 0.039974 | 0.039974 | 0.039974 | 0.0 | 1.61 Comm | 0.037133 | 0.037133 | 0.037133 | 0.0 | 1.49 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.05 Other | | 0.1409 | | | 5.66 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716033 -12.440887 -12.440887 9.2786382 -1.8921207 0.015060297 29.712975 -12.440887 0 1716100 -12.441321 -12.441321 -0.6648245 -1.049502 -0.1898906 -0.75508089 -12.441321 0 1716200 -12.441342 -12.441342 -0.076713342 -0.32643119 0.16417315 -0.067881981 -12.441342 0 1716300 -12.441342 -12.441342 0.0056238062 -0.15533374 0.090574832 0.08163033 -12.441342 0 1716400 -12.441343 -12.441343 0.22096653 0.37925509 0.1039723 0.17967219 -12.441343 0 1716500 -12.441344 -12.441344 0.0044806459 0.037677243 -0.015958904 -0.008276402 -12.441344 0 1716600 -12.441344 -12.441344 -0.0034025014 -0.00050673533 -0.0052011276 -0.0044996413 -12.441344 0 1716700 -12.441344 -12.441344 -0.0001401319 0.00020104613 -0.00095002178 0.00032857996 -12.441344 0 1716749 -12.441344 -12.441344 7.518643e-05 3.8887972e-05 6.2508955e-05 0.00012416236 -12.441344 0 Loop time of 2.32752 on 1 procs for 716 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4408867943 -12.4413435794 -12.4413435794 Force two-norm initial, final = 0.0995814 6.07489e-07 Force max component initial, final = 0.0976636 4.0811e-07 Final line search alpha, max atom move = 0.5 2.04055e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1581 | 2.1581 | 2.1581 | 0.0 | 92.72 Neigh | 0.015483 | 0.015483 | 0.015483 | 0.0 | 0.67 Comm | 0.037266 | 0.037266 | 0.037266 | 0.0 | 1.60 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.017242 | 0.017242 | 0.017242 | 0.0 | 0.74 Other | | 0.09914 | | | 4.26 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716749 -12.437014 -12.437014 7.4109806 -1.7407813 0.04021951 23.933504 -12.437014 0 1716800 -12.437305 -12.437305 0.24003955 -0.024344652 0.63058205 0.11388125 -12.437305 0 1716900 -12.437314 -12.437314 -0.12989227 -0.15804592 -0.14663061 -0.085000262 -12.437314 0 1717000 -12.437314 -12.437314 -0.003907692 -0.0060368981 -0.0049887512 -0.00069742667 -12.437314 0 1717100 -12.437314 -12.437314 0.00027648092 0.00030563172 0.0005186822 5.1288351e-06 -12.437314 0 1717200 -12.437314 -12.437314 -0.00018368913 -4.6963833e-05 8.7761221e-05 -0.00059186478 -12.437314 0 1717300 -12.437314 -12.437314 3.6325576e-06 4.827013e-06 5.3109994e-06 7.5966025e-07 -12.437314 0 1717343 -12.437314 -12.437314 3.2303808e-09 -4.5863447e-09 -2.0688236e-08 3.4965723e-08 -12.437314 0 Loop time of 1.86335 on 1 procs for 594 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 = -12.4370135526 -12.4373137818 -12.4373137818 Force two-norm initial, final = 0.0802649 1.9334e-10 Force max component initial, final = 0.0786977 1.14974e-10 Final line search alpha, max atom move = 1 1.14974e-10 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7546 | 1.7546 | 1.7546 | 0.0 | 94.17 Neigh | 0.025045 | 0.025045 | 0.025045 | 0.0 | 1.34 Comm | 0.021108 | 0.021108 | 0.021108 | 0.0 | 1.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.06 Other | | 0.06119 | | | 3.28 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1717343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717343 -12.434048 -12.434048 5.650126 -1.4573483 0.041203147 18.366523 -12.434048 0 1717400 -12.434223 -12.434223 -0.25943973 -0.22158972 -0.13637845 -0.42035102 -12.434223 0 1717500 -12.434227 -12.434227 -0.24658438 -0.25004476 -0.26286156 -0.22684683 -12.434227 0 1717600 -12.434227 -12.434227 -0.079815323 -0.082466957 -0.091592848 -0.065386165 -12.434227 0 1717700 -12.434227 -12.434227 -0.18727033 -0.31497244 -0.086642786 -0.16019575 -12.434227 0 1717800 -12.434227 -12.434227 0.005013816 0.0076480693 0.00016695619 0.0072264226 -12.434227 0 1717900 -12.434227 -12.434227 -0.0045881583 -0.005835647 -0.002973726 -0.004955102 -12.434227 0 1717931 -12.434227 -12.434227 0.00014479295 0.00020450867 0.00021360004 1.6270153e-05 -12.434227 0 Loop time of 1.35084 on 1 procs for 588 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4340480376 -12.4342274449 -12.4342274449 Force two-norm initial, final = 0.0616289 1.14898e-06 Force max component initial, final = 0.0604119 7.02742e-07 Final line search alpha, max atom move = 1 7.02742e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2674 | 1.2674 | 1.2674 | 0.0 | 93.82 Neigh | 0.0073118 | 0.0073118 | 0.0073118 | 0.0 | 0.54 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 1.45 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.09 Other | | 0.05513 | | | 4.08 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: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1717931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717931 -12.431943 -12.431943 3.9884227 -1.0894653 0.02906348 13.02567 -12.431943 0 1718000 -12.432029 -12.432029 0.016523888 -0.080419775 -0.11087881 0.24087025 -12.432029 0 1718100 -12.432033 -12.432033 0.12508538 -0.10302807 0.39896956 0.079314663 -12.432033 0 1718200 -12.432034 -12.432034 0.044941134 -0.065801462 -0.21030855 0.41093341 -12.432034 0 1718300 -12.432035 -12.432035 0.21758218 0.1701587 0.19642128 0.28616656 -12.432035 0 1718400 -12.432035 -12.432035 0.00030884172 -0.00083946902 0.00061923014 0.001146764 -12.432035 0 1718500 -12.432035 -12.432035 0.00027820058 0.0003386624 0.00020198274 0.00029395661 -12.432035 0 1718600 -12.432035 -12.432035 9.223437e-06 8.4417617e-05 -5.8347048e-06 -5.0912601e-05 -12.432035 0 1718637 -12.432035 -12.432035 -1.5238258e-08 6.2416216e-08 -4.9756237e-08 -5.8374753e-08 -12.432035 0 Loop time of 2.34655 on 1 procs for 706 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4319429814 -12.4320346496 -12.4320346496 Force two-norm initial, final = 0.0437247 5.11285e-08 Force max component initial, final = 0.0428553 1.08183e-08 Final line search alpha, max atom move = 0.5 5.40915e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2389 | 2.2389 | 2.2389 | 0.0 | 95.41 Neigh | 0.0052371 | 0.0052371 | 0.0052371 | 0.0 | 0.22 Comm | 0.036017 | 0.036017 | 0.036017 | 0.0 | 1.53 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.05 Other | | 0.0649 | | | 2.77 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1718637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718637 -12.430663 -12.430663 2.410834 -0.67406675 0.009377454 7.8971912 -12.430663 0 1718700 -12.430697 -12.430697 -0.25617056 -0.11697714 -0.10913275 -0.5424018 -12.430697 0 1718800 -12.430698 -12.430698 0.004420562 -0.014711128 0.022601283 0.0053715304 -12.430698 0 1718900 -12.430698 -12.430698 0.00015581632 -0.0017598514 0.00094990161 0.0012773987 -12.430698 0 1719000 -12.430698 -12.430698 -3.0891379e-05 -4.9993705e-05 -0.00029259484 0.00024991441 -12.430698 0 1719002 -12.430698 -12.430698 1.1183513e-07 -6.9323803e-09 2.1277744e-06 -1.7853366e-06 -12.430698 0 Loop time of 1.08515 on 1 procs for 365 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4306634681 -12.4306977324 -12.4306977324 Force two-norm initial, final = 0.0265142 1.191e-07 Force max component initial, final = 0.025987 2.32605e-08 Final line search alpha, max atom move = 0.5 1.16303e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 92.28 Neigh | 0.0040057 | 0.0040057 | 0.0040057 | 0.0 | 0.37 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 1.29 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.08 Other | | 0.06469 | | | 5.96 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: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1719002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719002 -12.430188 -12.430188 0.9006258 -0.23866288 -0.013486416 2.9540267 -12.430188 0 1719100 -12.430193 -12.430193 0.027253418 0.031770844 0.0054754347 0.044513975 -12.430193 0 1719200 -12.430193 -12.430193 -0.0056643994 -0.0038038276 -0.022926554 0.0097371839 -12.430193 0 1719300 -12.430193 -12.430193 -0.0039114532 -0.0032998303 -0.00023177131 -0.0082027579 -12.430193 0 1719400 -12.430193 -12.430193 -0.0043263778 -0.0055064119 -0.0064112562 -0.0010614655 -12.430193 0 1719500 -12.430193 -12.430193 -0.00051378753 -0.00088206973 -0.00071771169 5.8418821e-05 -12.430193 0 1719600 -12.430193 -12.430193 -3.2579285e-06 -4.1243296e-06 -4.6613983e-06 -9.8805746e-07 -12.430193 0 1719700 -12.430193 -12.430193 -1.2583178e-06 -1.4932657e-06 -1.5771983e-06 -7.0448939e-07 -12.430193 0 1719708 -12.430193 -12.430193 2.7654508e-09 4.2807064e-08 -3.9378668e-08 4.8679558e-09 -12.430193 0 Loop time of 2.59798 on 1 procs for 706 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4301880333 -12.4301929122 -12.4301929122 Force two-norm initial, final = 0.00991468 1.2841e-09 Force max component initial, final = 0.00972181 2.68156e-10 Final line search alpha, max atom move = 0.5 1.34078e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3904 | 2.3904 | 2.3904 | 0.0 | 92.01 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.82 Comm | 0.073513 | 0.073513 | 0.073513 | 0.0 | 2.83 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.05 Other | | 0.1111 | | | 4.28 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719708 -12.430509 -12.430509 -0.56004385 0.19364727 -0.037399175 -1.8363796 -12.430509 0 1719800 -12.430511 -12.430511 -0.00045937532 0.011153926 -0.032719003 0.020186951 -12.430511 0 1719900 -12.430511 -12.430511 0.0090195741 0.015353845 0.0075880169 0.0041168599 -12.430511 0 1720000 -12.430511 -12.430511 0.0026072477 0.0073185167 0.011869588 -0.011366362 -12.430511 0 1720100 -12.430511 -12.430511 -0.015862805 -0.022547803 -0.0096616133 -0.015378999 -12.430511 0 1720200 -12.430511 -12.430511 0.0011005841 0.00066246025 0.0019435512 0.00069574084 -12.430511 0 1720300 -12.430511 -12.430511 -0.0014016001 -0.00047446104 -0.002931421 -0.00079891822 -12.430511 0 1720377 -12.430511 -12.430511 -0.00079304631 -0.0015386273 -0.00032217444 -0.00051833717 -12.430511 0 Loop time of 2.6601 on 1 procs for 669 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4305090293 -12.43051095 -12.43051095 Force two-norm initial, final = 0.00617832 5.49696e-06 Force max component initial, final = 0.00604385 5.06375e-06 Final line search alpha, max atom move = 1 5.06375e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5524 | 2.5524 | 2.5524 | 0.0 | 95.95 Neigh | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.04 Comm | 0.033106 | 0.033106 | 0.033106 | 0.0 | 1.24 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.05 Other | | 0.07206 | | | 2.71 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1720377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720377 -12.431633 -12.431633 -1.9891587 0.60131032 -0.060875934 -6.5079105 -12.431633 0 1720400 -12.431655 -12.431655 -0.13664092 -0.069446353 -0.20258886 -0.13788754 -12.431655 0 1720500 -12.431657 -12.431657 0.010808955 0.018742274 0.0039362422 0.0097483481 -12.431657 0 1720600 -12.431657 -12.431657 0.026365653 0.047785459 0.027933861 0.00337764 -12.431657 0 1720700 -12.431657 -12.431657 0.019171624 0.009844265 0.035769827 0.011900779 -12.431657 0 1720800 -12.431657 -12.431657 -0.0001723263 0.011373719 0.00039188953 -0.012282587 -12.431657 0 1720900 -12.431657 -12.431657 0.0029449502 0.0028427414 0.0034683683 0.002523741 -12.431657 0 1721000 -12.431657 -12.431657 -0.00026133458 -0.0041442917 0.00022482054 0.0031354674 -12.431657 0 1721100 -12.431657 -12.431657 -0.0002173165 -0.00019014142 -0.00027769924 -0.00018410885 -12.431657 0 1721200 -12.431657 -12.431657 0.00068174192 0.00089376516 0.00091703549 0.00023442511 -12.431657 0 1721300 -12.431657 -12.431657 0.00011317655 0.00013081717 0.0001294468 7.9265673e-05 -12.431657 0 1721350 -12.431657 -12.431657 1.7892315e-05 1.9376339e-05 1.9818199e-05 1.4482408e-05 -12.431657 0 Loop time of 3.19164 on 1 procs for 973 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 = -12.4316327581 -12.4316573325 -12.4316573325 Force two-norm initial, final = 0.0218646 1.07284e-07 Force max component initial, final = 0.0214181 6.52178e-08 Final line search alpha, max atom move = 1 6.52178e-08 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.979 | 2.979 | 2.979 | 0.0 | 93.34 Neigh | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.06 Comm | 0.0774 | 0.0774 | 0.0774 | 0.0 | 2.43 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.06 Other | | 0.1312 | | | 4.11 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721350 -12.433579 -12.433579 -3.4003314 0.96980991 -0.081003983 -11.0898 -12.433579 0 1721400 -12.43365 -12.43365 0.2219416 0.25500423 0.45259123 -0.041770655 -12.43365 0 1721500 -12.433652 -12.433652 0.017965955 0.072791448 -0.042681911 0.023788328 -12.433652 0 1721600 -12.433652 -12.433652 0.017573491 0.0037576174 0.025138251 0.023824604 -12.433652 0 1721700 -12.433652 -12.433652 0.0021511077 0.0011310902 0.0037505212 0.0015717118 -12.433652 0 1721800 -12.433652 -12.433652 1.523638e-05 2.1368893e-05 1.7496486e-05 6.8437606e-06 -12.433652 0 1721836 -12.433652 -12.433652 4.5609099e-07 1.4495201e-06 8.6295937e-07 -9.4420653e-07 -12.433652 0 Loop time of 1.76052 on 1 procs for 486 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 = -12.433579366 -12.4336521447 -12.4336521447 Force two-norm initial, final = 0.0372412 1.15253e-08 Force max component initial, final = 0.036494 4.76919e-09 Final line search alpha, max atom move = 1 4.76919e-09 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6018 | 1.6018 | 1.6018 | 0.0 | 90.98 Neigh | 0.0068195 | 0.0068195 | 0.0068195 | 0.0 | 0.39 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 3.88 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.08274 | | | 4.70 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1721836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721836 -12.436382 -12.436382 -4.8101251 1.2743024 -0.096064301 -15.608614 -12.436382 0 1721900 -12.436522 -12.436522 -0.41706025 -0.13984475 -0.57547245 -0.53586357 -12.436522 0 1722000 -12.436526 -12.436526 0.23443766 -0.097622001 0.52565626 0.27527873 -12.436526 0 1722100 -12.436528 -12.436528 -0.11677213 -0.078778264 -0.26870806 -0.0028300652 -12.436528 0 1722200 -12.436529 -12.436529 0.027109731 0.032035024 0.02888653 0.02040764 -12.436529 0 1722300 -12.43653 -12.43653 0.013019365 0.0055564307 0.086690329 -0.053188666 -12.43653 0 1722400 -12.43653 -12.43653 1.4166612e-05 0.00079404317 -0.0079408996 0.0071893563 -12.43653 0 1722500 -12.43653 -12.43653 0.00041650216 0.0034349899 -0.00036339165 -0.0018220918 -12.43653 0 1722600 -12.43653 -12.43653 -6.0099508e-05 -0.00010629832 -9.685986e-05 2.2859653e-05 -12.43653 0 1722673 -12.43653 -12.43653 -8.8215867e-06 6.1062504e-06 -4.790423e-06 -2.7780588e-05 -12.43653 0 Loop time of 2.39333 on 1 procs for 837 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4363824058 -12.4365295288 -12.4365295288 Force two-norm initial, final = 0.052389 1.21043e-07 Force max component initial, final = 0.0513558 9.14039e-08 Final line search alpha, max atom move = 0.5 4.5702e-08 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2308 | 2.2308 | 2.2308 | 0.0 | 93.21 Neigh | 0.00576 | 0.00576 | 0.00576 | 0.0 | 0.24 Comm | 0.025531 | 0.025531 | 0.025531 | 0.0 | 1.07 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.06 Other | | 0.1295 | | | 5.41 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 1722673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722673 -12.440088 -12.440088 -6.2288589 1.4932661 -0.1012641 -20.078579 -12.440088 0 1722700 -12.440311 -12.440311 -3.2757433 -4.6139968 -0.34928804 -4.8639451 -12.440311 0 1722800 -12.440334 -12.440334 0.00051175638 0.21561939 -0.028725847 -0.18535827 -12.440334 0 1722900 -12.440336 -12.440336 -0.068841877 -0.034489226 -0.19261016 0.020573751 -12.440336 0 1723000 -12.440336 -12.440336 0.0086184323 -0.087120559 0.10732895 0.0056469079 -12.440336 0 1723100 -12.440336 -12.440336 -0.019746683 -0.012035124 -0.014573735 -0.032631191 -12.440336 0 1723200 -12.440336 -12.440336 0.0012394917 0.01367729 0.0051571732 -0.015115988 -12.440336 0 1723300 -12.440336 -12.440336 0.007028528 0.0098245603 0.0066568451 0.0046041786 -12.440336 0 1723400 -12.440336 -12.440336 -0.00069879146 4.2380931e-05 -0.0026948287 0.00055607341 -12.440336 0 1723500 -12.440336 -12.440336 -0.00048258394 0.00032385153 -0.0017711694 -4.3391483e-07 -12.440336 0 1723600 -12.440336 -12.440336 -0.00017474093 8.7518167e-05 -0.0005418018 -6.9939158e-05 -12.440336 0 1723700 -12.440336 -12.440336 -5.5543917e-05 1.2478968e-06 -0.00014675287 -2.1126776e-05 -12.440336 0 1723749 -12.440336 -12.440336 -2.1113362e-08 5.4292037e-07 9.4059695e-07 -1.5468574e-06 -12.440336 0 Loop time of 2.92849 on 1 procs for 1076 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 = -12.4400877013 -12.4403363198 -12.4403363198 Force two-norm initial, final = 0.0673517 7.8539e-09 Force max component initial, final = 0.0660474 5.08828e-09 Final line search alpha, max atom move = 1 5.08828e-09 Iterations, force evaluations = 1076 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6926 | 2.6926 | 2.6926 | 0.0 | 91.95 Neigh | 0.017018 | 0.017018 | 0.017018 | 0.0 | 0.58 Comm | 0.035269 | 0.035269 | 0.035269 | 0.0 | 1.20 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.07 Other | | 0.1811 | | | 6.18 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1723749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723749 -12.444751 -12.444751 -7.6626988 1.5984678 -0.089283753 -24.49728 -12.444751 0 1723800 -12.445115 -12.445115 -1.938784 -2.7827656 -0.98067292 -2.0529135 -12.445115 0 1723900 -12.445129 -12.445129 -0.079976995 0.081497146 -0.12194815 -0.19947998 -12.445129 0 1724000 -12.445129 -12.445129 -0.0096620653 -0.011819492 -0.024976719 0.0078100149 -12.445129 0 1724100 -12.445129 -12.445129 -0.0092112474 -0.0060982569 -0.012234868 -0.0093006173 -12.445129 0 1724200 -12.445129 -12.445129 0.0040171605 -0.0037555432 0.0059371171 0.0098699075 -12.445129 0 1724300 -12.445129 -12.445129 -0.0018544476 -0.0012289668 -0.0033837934 -0.00095058277 -12.445129 0 1724396 -12.445129 -12.445129 0.00015736667 0.0001189255 0.00024176464 0.00011140987 -12.445129 0 Loop time of 1.90418 on 1 procs for 647 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 = -12.4447507563 -12.4451290025 -12.4451290025 Force two-norm initial, final = 0.0821184 1.10514e-06 Force max component initial, final = 0.0805579 7.94763e-07 Final line search alpha, max atom move = 1 7.94763e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7555 | 1.7555 | 1.7555 | 0.0 | 92.19 Neigh | 0.013095 | 0.013095 | 0.013095 | 0.0 | 0.69 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 1.16 Output | 0.017484 | 0.017484 | 0.017484 | 0.0 | 0.92 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.06 Other | | 0.09493 | | | 4.99 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1724396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724396 -12.450482 -12.450482 -7.7856423 3.378206 0.11245001 -26.847583 -12.450482 0 1724400 -12.45069 -12.45069 9.9066733 16.819893 32.188706 -19.288579 -12.45069 0 1724500 -12.450979 -12.450979 0.03133232 -0.3934263 0.11388807 0.37353519 -12.450979 0 1724600 -12.450984 -12.450984 -0.023169614 0.27906785 -0.1858575 -0.16271919 -12.450984 0 1724700 -12.450984 -12.450984 -0.014912714 0.016501321 0.03478561 -0.096025072 -12.450984 0 1724800 -12.450984 -12.450984 0.0013333326 0.0012480912 0.0052903504 -0.0025384438 -12.450984 0 1724900 -12.450984 -12.450984 -0.0028054579 -0.0049343482 0.004208984 -0.0076910094 -12.450984 0 1725000 -12.450984 -12.450984 -0.0082739308 -0.0067549557 -0.0079484931 -0.010118344 -12.450984 0 1725100 -12.450984 -12.450984 0.00047330706 -0.019173993 0.016658853 0.0039350611 -12.450984 0 1725200 -12.450984 -12.450984 -0.00054809328 -0.00033632871 -0.00098726346 -0.00032068766 -12.450984 0 1725300 -12.450984 -12.450984 -6.3099286e-05 8.5403753e-05 -0.00039119511 0.0001164935 -12.450984 0 1725400 -12.450984 -12.450984 3.4807975e-05 7.5071019e-05 -5.4212649e-05 8.3565554e-05 -12.450984 0 1725453 -12.450984 -12.450984 -1.2128024e-08 2.8624117e-08 3.0964251e-07 -3.746507e-07 -12.450984 0 Loop time of 4.37586 on 1 procs for 1057 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4504819519 -12.4509844513 -12.4509844513 Force two-norm initial, final = 0.090662 4.46116e-08 Force max component initial, final = 0.0882537 1.18864e-08 Final line search alpha, max atom move = 0.5 5.94318e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1314 | 4.1314 | 4.1314 | 0.0 | 94.41 Neigh | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.50 Comm | 0.061175 | 0.061175 | 0.061175 | 0.0 | 1.40 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Modify | 0.0021925 | 0.0021925 | 0.0021925 | 0.0 | 0.05 Other | | 0.159 | | | 3.63 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1725453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725453 -12.4573 -12.4573 -9.9168825 2.1902357 0.10583401 -32.046717 -12.4573 0 1725500 -12.457941 -12.457941 0.95509529 2.4047328 0.98197317 -0.52142004 -12.457941 0 1725600 -12.457988 -12.457988 0.2216791 -0.23108386 0.85672881 0.039392339 -12.457988 0 1725700 -12.457996 -12.457996 0.00052421753 -0.15303862 -0.10596959 0.26058086 -12.457996 0 1725800 -12.457997 -12.457997 0.010435251 0.31346792 0.01987937 -0.30204154 -12.457997 0 1725900 -12.457998 -12.457998 -0.036866217 -0.049770146 -0.029110389 -0.031718116 -12.457998 0 1726000 -12.457998 -12.457998 0.0052174994 0.0033907436 0.007243722 0.0050180326 -12.457998 0 1726100 -12.457998 -12.457998 1.8347468e-05 2.8228191e-05 8.8522603e-06 1.7961951e-05 -12.457998 0 1726159 -12.457998 -12.457998 -9.8171318e-09 2.0932444e-09 -2.1513652e-09 -2.9393274e-08 -12.457998 0 Loop time of 2.2163 on 1 procs for 706 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4573002999 -12.457998019 -12.457998019 Force two-norm initial, final = 0.107511 4.00535e-09 Force max component initial, final = 0.1053 7.51254e-10 Final line search alpha, max atom move = 0.5 3.75627e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0332 | 2.0332 | 2.0332 | 0.0 | 91.74 Neigh | 0.025015 | 0.025015 | 0.025015 | 0.0 | 1.13 Comm | 0.055073 | 0.055073 | 0.055073 | 0.0 | 2.48 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.07 Other | | 0.1011 | | | 4.56 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1726159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726159 -12.465206 -12.465206 -11.955112 0.75101104 0.19938422 -36.815732 -12.465206 0 1726200 -12.466086 -12.466086 -0.74968873 -0.37399352 -0.81932044 -1.0557522 -12.466086 0 1726300 -12.46614 -12.46614 -0.037074101 -0.027939733 -0.054137104 -0.029145467 -12.46614 0 1726400 -12.46614 -12.46614 -0.01764342 -0.022320514 -0.022910763 -0.0076989819 -12.46614 0 1726500 -12.46614 -12.46614 -0.011365468 0.0080232582 -0.018756951 -0.02336271 -12.46614 0 1726600 -12.46614 -12.46614 -0.0023092281 0.0022759015 0.00095364525 -0.010157231 -12.46614 0 1726700 -12.46614 -12.46614 5.9307925e-05 0.00012686278 0.00012997894 -7.8917945e-05 -12.46614 0 1726800 -12.46614 -12.46614 0.00010666343 0.00013497244 0.00016317576 2.1842079e-05 -12.46614 0 1726858 -12.46614 -12.46614 -1.9841894e-06 -5.3855109e-06 -5.2176139e-06 4.6505567e-06 -12.46614 0 Loop time of 2.06788 on 1 procs for 699 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 = -12.4652060914 -12.4661401233 -12.4661401233 Force two-norm initial, final = 0.123156 3.31205e-08 Force max component initial, final = 0.120912 1.76758e-08 Final line search alpha, max atom move = 1 1.76758e-08 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.943 | 1.943 | 1.943 | 0.0 | 93.96 Neigh | 0.015576 | 0.015576 | 0.015576 | 0.0 | 0.75 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 1.96 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.07 Other | | 0.06704 | | | 3.24 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1726858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726858 -12.474385 -12.474385 -14.019329 -1.2471813 0.52816298 -41.338969 -12.474385 0 1726900 -12.475483 -12.475483 0.25473222 -0.24119133 0.25701685 0.74837114 -12.475483 0 1727000 -12.475542 -12.475542 0.027167777 -0.20652338 0.027225972 0.26080074 -12.475542 0 1727100 -12.475543 -12.475543 -3.7150077e-06 -0.0015037971 0.00044366244 0.0010489897 -12.475543 0 1727200 -12.475543 -12.475543 0.037256924 -0.028445236 0.083506737 0.056709272 -12.475543 0 1727300 -12.475543 -12.475543 0.0055458484 0.0094708469 0.0048918474 0.0022748509 -12.475543 0 1727400 -12.475543 -12.475543 -0.00038474659 -0.00072104255 -0.00029502889 -0.00013816834 -12.475543 0 1727444 -12.475543 -12.475543 0.0002561187 0.00019465792 8.9827908e-05 0.00048387028 -12.475543 0 Loop time of 1.71308 on 1 procs for 586 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 = -12.4743845594 -12.4755434105 -12.4755434105 Force two-norm initial, final = 0.138224 1.77731e-06 Force max component initial, final = 0.135688 1.58824e-06 Final line search alpha, max atom move = 1 1.58824e-06 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 92.16 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 1.13 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 1.26 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.013441 | 0.013441 | 0.013441 | 0.0 | 0.78 Other | | 0.07954 | | | 4.64 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1727444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727444 -12.484682 -12.484682 -14.118203 -0.80383409 1.1271166 -42.677892 -12.484682 0 1727500 -12.485919 -12.485919 2.2014938 4.3547707 4.3037571 -2.0540462 -12.485919 0 1727600 -12.485965 -12.485965 0.024980748 0.025126081 0.034313972 0.015502193 -12.485965 0 1727700 -12.485965 -12.485965 -0.066957703 -0.12341486 -0.026047508 -0.051410741 -12.485965 0 1727800 -12.485965 -12.485965 0.00045426184 0.00099952162 0.0016394243 -0.0012761604 -12.485965 0 1727835 -12.485965 -12.485965 -0.00094498186 -0.0022190529 -0.00054494128 -7.095138e-05 -12.485965 0 Loop time of 1.10979 on 1 procs for 391 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 = -12.4846815244 -12.4859652702 -12.4859652702 Force two-norm initial, final = 0.142788 7.95131e-06 Force max component initial, final = 0.139993 7.27352e-06 Final line search alpha, max atom move = 1 7.27352e-06 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98554 | 0.98554 | 0.98554 | 0.0 | 88.80 Neigh | 0.055422 | 0.055422 | 0.055422 | 0.0 | 4.99 Comm | 0.030706 | 0.030706 | 0.030706 | 0.0 | 2.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.07 Other | | 0.03718 | | | 3.35 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1727835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727835 -12.495517 -12.495517 -14.906941 -3.2012435 1.7868728 -43.306452 -12.495517 0 1727900 -12.496818 -12.496818 -1.2927881 -0.64641048 -1.8338907 -1.398063 -12.496818 0 1728000 -12.496865 -12.496865 0.039872071 0.020170284 -0.015496543 0.11494247 -12.496865 0 1728100 -12.496867 -12.496867 0.04932115 0.015654099 0.075105588 0.057203764 -12.496867 0 1728200 -12.496867 -12.496867 0.017604197 0.023666041 -0.051559054 0.080705605 -12.496867 0 1728300 -12.496867 -12.496867 -0.01490961 0.0096811327 -0.023431923 -0.03097804 -12.496867 0 1728400 -12.496867 -12.496867 0.0098728915 0.0140894 0.0061684659 0.0093608082 -12.496867 0 1728500 -12.496867 -12.496867 -0.01724996 -0.0094900274 -0.024180613 -0.01807924 -12.496867 0 1728600 -12.496867 -12.496867 -0.0011500579 -0.0037529445 -0.0005710401 0.00087381089 -12.496867 0 1728700 -12.496867 -12.496867 -5.592065e-05 -2.3988369e-05 -3.6303089e-05 -0.00010747049 -12.496867 0 1728800 -12.496867 -12.496867 -6.6038672e-06 -9.4839343e-06 -1.3387765e-05 3.0600974e-06 -12.496867 0 1728841 -12.496867 -12.496867 5.8069009e-06 6.7661591e-06 5.0311876e-07 1.0151425e-05 -12.496867 0 Loop time of 4.13132 on 1 procs for 1006 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4955167151 -12.4968674575 -12.4968674575 Force two-norm initial, final = 0.145325 4.01723e-08 Force max component initial, final = 0.141966 3.3281e-08 Final line search alpha, max atom move = 1 3.3281e-08 Iterations, force evaluations = 1006 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.821 | 3.821 | 3.821 | 0.0 | 92.49 Neigh | 0.042876 | 0.042876 | 0.042876 | 0.0 | 1.04 Comm | 0.070341 | 0.070341 | 0.070341 | 0.0 | 1.70 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.0026495 | 0.0026495 | 0.0026495 | 0.0 | 0.06 Other | | 0.1941 | | | 4.70 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1728841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728841 -12.506229 -12.506229 -14.432646 -5.2482639 3.0560563 -41.10573 -12.506229 0 1728900 -12.507403 -12.507403 -0.097194801 -0.14139925 0.14294513 -0.29313029 -12.507403 0 1729000 -12.507464 -12.507464 0.085417296 -0.46300173 -0.13217744 0.85143106 -12.507464 0 1729100 -12.507465 -12.507465 -0.088276393 -0.051000757 -0.13365111 -0.080177316 -12.507465 0 1729200 -12.507465 -12.507465 2.4177124e-05 -0.0015102855 0.00082736315 0.00075545369 -12.507465 0 1729300 -12.507465 -12.507465 0.0026799971 0.0051250984 -0.00074712561 0.0036620184 -12.507465 0 1729400 -12.507465 -12.507465 0.00042210384 -0.00014967178 0.0010433208 0.00037266256 -12.507465 0 1729500 -12.507465 -12.507465 -0.00015384227 -0.00024114335 4.3877681e-05 -0.00026426115 -12.507465 0 1729515 -12.507465 -12.507465 -0.00017878097 -0.00012239606 -7.9509584e-05 -0.00033443727 -12.507465 0 Loop time of 3.28923 on 1 procs for 674 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 = -12.5062285248 -12.5074645841 -12.5074645841 Force two-norm initial, final = 0.138916 1.31662e-06 Force max component initial, final = 0.134667 1.09578e-06 Final line search alpha, max atom move = 1 1.09578e-06 Iterations, force evaluations = 674 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0056 | 3.0056 | 3.0056 | 0.0 | 91.38 Neigh | 0.086836 | 0.086836 | 0.086836 | 0.0 | 2.64 Comm | 0.099879 | 0.099879 | 0.099879 | 0.0 | 3.04 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.05 Other | | 0.09499 | | | 2.89 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1729515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729515 -12.515725 -12.515725 -12.604489 -7.4937651 4.8560864 -35.175787 -12.515725 0 1729600 -12.516666 -12.516666 -0.43133794 -0.1682504 -0.59774484 -0.52801858 -12.516666 0 1729700 -12.516686 -12.516686 -0.065397057 -0.31369041 0.05592575 0.061573495 -12.516686 0 1729800 -12.516687 -12.516687 -0.0024011364 -0.0014646075 -0.010290244 0.0045514428 -12.516687 0 1729900 -12.516687 -12.516687 0.0059210788 0.0090394915 0.0011396154 0.0075841295 -12.516687 0 1730000 -12.516687 -12.516687 -0.0010752035 0.00048478937 0.0053947343 -0.0091051342 -12.516687 0 1730100 -12.516687 -12.516687 -0.001019255 -0.0041149775 0.0011297556 -7.2542991e-05 -12.516687 0 1730200 -12.516687 -12.516687 0.00057432835 -0.00016107906 0.0013680417 0.00051602241 -12.516687 0 1730219 -12.516687 -12.516687 2.9225902e-05 8.4461398e-05 -1.3334571e-05 1.6550879e-05 -12.516687 0 Loop time of 3.22793 on 1 procs for 704 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5157248472 -12.5166867042 -12.5166867042 Force two-norm initial, final = 0.121248 5.08669e-07 Force max component initial, final = 0.115174 2.76403e-07 Final line search alpha, max atom move = 0.5 1.38201e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9495 | 2.9495 | 2.9495 | 0.0 | 91.37 Neigh | 0.057193 | 0.057193 | 0.057193 | 0.0 | 1.77 Comm | 0.048004 | 0.048004 | 0.048004 | 0.0 | 1.49 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.01 Modify | 0.0036125 | 0.0036125 | 0.0036125 | 0.0 | 0.11 Other | | 0.1692 | | | 5.24 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1730219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730219 -12.522802 -12.522802 -9.5784567 -9.8208544 6.4613925 -25.375908 -12.522802 0 1730300 -12.523266 -12.523266 -0.033144722 -0.074812071 -0.053585523 0.028963428 -12.523266 0 1730400 -12.52327 -12.52327 -0.012877398 -0.036183052 0.10069718 -0.10314632 -12.52327 0 1730500 -12.523271 -12.523271 0.036216275 0.021924915 0.069649012 0.017074896 -12.523271 0 1730600 -12.523271 -12.523271 0.0056850733 0.0068710227 0.0073980266 0.0027861706 -12.523271 0 1730700 -12.523271 -12.523271 -0.01384204 -0.0087986119 0.008721462 -0.041448969 -12.523271 0 1730781 -12.523271 -12.523271 -0.00100667 -0.00087076893 -0.0020833121 -6.5928897e-05 -12.523271 0 Loop time of 2.44492 on 1 procs for 562 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 = -12.5228016719 -12.5232707415 -12.5232707415 Force two-norm initial, final = 0.0932114 7.40305e-06 Force max component initial, final = 0.0830452 6.81429e-06 Final line search alpha, max atom move = 1 6.81429e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2063 | 2.2063 | 2.2063 | 0.0 | 90.24 Neigh | 0.019439 | 0.019439 | 0.019439 | 0.0 | 0.80 Comm | 0.033429 | 0.033429 | 0.033429 | 0.0 | 1.37 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.04 Other | | 0.1846 | | | 7.55 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730781 -12.526267 -12.526267 -4.8535161 -11.055427 8.7360794 -12.2412 -12.526267 0 1730800 -12.526354 -12.526354 -0.74309211 0.20042295 -1.9903574 -0.43934191 -12.526354 0 1730900 -12.526379 -12.526379 -0.079688108 -0.038343381 -0.12743661 -0.073284331 -12.526379 0 1731000 -12.52638 -12.52638 -0.0443923 0.026622103 -0.15513056 -0.004668449 -12.52638 0 1731100 -12.52638 -12.52638 -0.015985277 0.029712691 -0.026640574 -0.051027947 -12.52638 0 1731200 -12.52638 -12.52638 -0.0020183727 -0.0010680288 -0.00041149828 -0.0045755909 -12.52638 0 1731300 -12.52638 -12.52638 0.00039060113 0.0012196138 0.00011951774 -0.00016732816 -12.52638 0 1731400 -12.52638 -12.52638 0.00032756169 0.00037706312 -0.00082208437 0.0014277063 -12.52638 0 1731500 -12.52638 -12.52638 -0.00014896756 -0.00055777535 -0.00032206507 0.00043293773 -12.52638 0 1731566 -12.52638 -12.52638 -0.00012346936 -7.9497973e-05 -7.5251208e-05 -0.0002156589 -12.52638 0 Loop time of 2.05647 on 1 procs for 785 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.526267037 -12.5263797396 -12.5263797396 Force two-norm initial, final = 0.0616674 8.08478e-07 Force max component initial, final = 0.0400474 7.05562e-07 Final line search alpha, max atom move = 1 7.05562e-07 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9637 | 1.9637 | 1.9637 | 0.0 | 95.49 Neigh | 0.0042856 | 0.0042856 | 0.0042856 | 0.0 | 0.21 Comm | 0.021889 | 0.021889 | 0.021889 | 0.0 | 1.06 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.06 Other | | 0.06509 | | | 3.16 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1731566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731566 -12.526097 -12.526097 0.42121072 -10.972617 11.093343 1.1429059 -12.526097 0 1731600 -12.526108 -12.526108 -0.001603196 -0.0030523847 -0.0061846485 0.0044274452 -12.526108 0 1731700 -12.526108 -12.526108 -6.6798469e-05 -0.00010984458 0.00035054077 -0.00044109159 -12.526108 0 1731800 -12.526108 -12.526108 0.00020213222 0.00024287996 -0.00016303137 0.00052654806 -12.526108 0 1731900 -12.526108 -12.526108 -1.0469721e-05 -1.4365139e-05 -6.5049269e-06 -1.0539097e-05 -12.526108 0 1731921 -12.526108 -12.526108 1.1115023e-09 -1.2825748e-08 1.9792515e-08 -3.6322596e-09 -12.526108 0 Loop time of 0.808156 on 1 procs for 355 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5260971468 -12.5261076882 -12.5261076882 Force two-norm initial, final = 0.0511815 7.45379e-09 Force max component initial, final = 0.0362865 1.75785e-09 Final line search alpha, max atom move = 0.5 8.78927e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77145 | 0.77145 | 0.77145 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088065 | 0.0088065 | 0.0088065 | 0.0 | 1.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.02728 | | | 3.38 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: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 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 : 1731921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731921 -12.526691 -12.526691 -0.8721225 -0.15673886 -0.12426717 -2.3353615 -12.526691 0 1732000 -12.526694 -12.526694 0.016051852 0.037587839 -0.029511254 0.040078972 -12.526694 0 1732100 -12.526694 -12.526694 0.0005551363 0.00079875969 -0.0004638215 0.0013304707 -12.526694 0 1732200 -12.526694 -12.526694 0.00011098274 0.00014012136 0.00012469096 6.8135892e-05 -12.526694 0 1732276 -12.526694 -12.526694 -4.0627803e-08 5.0353913e-07 -7.2058835e-07 9.5165809e-08 -12.526694 0 Loop time of 1.03145 on 1 procs for 355 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5266906842 -12.526694426 -12.526694426 Force two-norm initial, final = 0.00784263 6.10896e-08 Force max component initial, final = 0.00763909 1.17792e-08 Final line search alpha, max atom move = 0.5 5.88961e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9397 | 0.9397 | 0.9397 | 0.0 | 91.10 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.10 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 5.36 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.03471 | | | 3.37 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1732276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732276 -12.523953 -12.523953 4.4912504 -9.4045084 11.82201 11.05625 -12.523953 0 1732300 -12.524033 -12.524033 -0.11118023 -0.32276239 -0.72797208 0.71719377 -12.524033 0 1732400 -12.52404 -12.52404 -0.00076166454 -0.013135282 0.010013063 0.00083722468 -12.52404 0 1732500 -12.524041 -12.524041 -0.00032646935 -0.0014974296 5.8336003e-05 0.00045968556 -12.524041 0 1732600 -12.524041 -12.524041 -0.00025847511 -0.00051908528 -9.6421461e-05 -0.00015991858 -12.524041 0 1732632 -12.524041 -12.524041 3.8010631e-05 3.7888778e-05 3.7551076e-05 3.8592041e-05 -12.524041 0 Loop time of 0.957604 on 1 procs for 356 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5239529599 -12.5240405184 -12.5240405184 Force two-norm initial, final = 0.0617301 2.57303e-07 Force max component initial, final = 0.0386694 1.26229e-07 Final line search alpha, max atom move = 0.5 6.31147e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87821 | 0.87821 | 0.87821 | 0.0 | 91.71 Neigh | 0.0042858 | 0.0042858 | 0.0042858 | 0.0 | 0.45 Comm | 0.010548 | 0.010548 | 0.010548 | 0.0 | 1.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.06392 | | | 6.67 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732632 -12.519813 -12.519813 6.4287959 -8.8894672 11.28909 16.886765 -12.519813 0 1732700 -12.519997 -12.519997 0.15111459 0.14145618 0.2319263 0.0799613 -12.519997 0 1732800 -12.519999 -12.519999 -0.070759292 -0.27369472 0.011292003 0.050124842 -12.519999 0 1732900 -12.52 -12.52 -0.020147512 0.078552821 -0.01470256 -0.1242928 -12.52 0 1733000 -12.52 -12.52 0.016201057 0.0095444886 0.016468541 0.02259014 -12.52 0 1733100 -12.52 -12.52 -0.0072199686 -0.0076273351 -0.0096380697 -0.0043945009 -12.52 0 1733200 -12.52 -12.52 0.0029205404 0.0040101486 0.00079173722 0.0039597354 -12.52 0 1733300 -12.52 -12.52 -0.0013089762 -0.00013626659 -0.0028784582 -0.0009122039 -12.52 0 1733400 -12.52 -12.52 -5.2700352e-05 -2.0749754e-05 -4.9644204e-05 -8.7707098e-05 -12.52 0 1733425 -12.52 -12.52 5.4193373e-05 -7.46299e-06 9.4814342e-05 7.5228766e-05 -12.52 0 Loop time of 2.87125 on 1 procs for 793 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 = -12.5198129917 -12.5199997495 -12.5199997495 Force two-norm initial, final = 0.0735032 5.66305e-07 Force max component initial, final = 0.0552435 3.10186e-07 Final line search alpha, max atom move = 1 3.10186e-07 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7218 | 2.7218 | 2.7218 | 0.0 | 94.80 Neigh | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 0.31 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.86 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.05 Other | | 0.1143 | | | 3.98 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733425 -12.515337 -12.515337 7.1225195 -7.2394064 9.9357321 18.671233 -12.515337 0 1733500 -12.515554 -12.515554 0.13684976 0.45591426 0.13864294 -0.18400792 -12.515554 0 1733600 -12.515558 -12.515558 0.0013873779 0.042151368 -0.015303012 -0.022686223 -12.515558 0 1733700 -12.515558 -12.515558 0.017524954 0.057983775 -0.01717 0.011761088 -12.515558 0 1733800 -12.515558 -12.515558 -1.2262407e-05 -0.00051658367 0.00048151177 -1.7153189e-06 -12.515558 0 1733900 -12.515558 -12.515558 0.00036171884 -0.0020774724 -0.0017892724 0.0049519014 -12.515558 0 1734000 -12.515558 -12.515558 0.0013981726 0.00043609191 0.00067949723 0.0030789287 -12.515558 0 1734100 -12.515558 -12.515558 0.00012699334 0.00017749963 0.00017020249 3.3277906e-05 -12.515558 0 1734200 -12.515558 -12.515558 9.2051827e-05 0.00026776135 -1.076212e-05 1.9156253e-05 -12.515558 0 1734289 -12.515558 -12.515558 -8.1534396e-07 -2.6404935e-06 3.2532489e-07 -1.3086325e-07 -12.515558 0 Loop time of 2.95122 on 1 procs for 864 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5153371143 -12.5155577952 -12.5155577952 Force two-norm initial, final = 0.0743013 1.1877e-08 Force max component initial, final = 0.0610932 8.64314e-09 Final line search alpha, max atom move = 1 8.64314e-09 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7687 | 2.7687 | 2.7687 | 0.0 | 93.81 Neigh | 0.0053487 | 0.0053487 | 0.0053487 | 0.0 | 0.18 Comm | 0.053752 | 0.053752 | 0.053752 | 0.0 | 1.82 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.05 Other | | 0.1218 | | | 4.13 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1734289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734289 -12.511218 -12.511218 6.6546617 -5.6027166 8.1368066 17.429895 -12.511218 0 1734300 -12.511364 -12.511364 -3.5598146 -3.7325391 4.0071083 -10.954013 -12.511364 0 1734400 -12.511406 -12.511406 0.16104041 1.7716989 -0.15220783 -1.1363698 -12.511406 0 1734500 -12.511408 -12.511408 -0.041071375 -0.039159329 -0.13689607 0.052841275 -12.511408 0 1734600 -12.511408 -12.511408 0.010441077 0.031638256 0.0052779203 -0.0055929456 -12.511408 0 1734700 -12.511408 -12.511408 0.00059749701 0.00090559878 0.00065061343 0.00023627882 -12.511408 0 1734745 -12.511408 -12.511408 -6.7731673e-05 0.00014701451 2.8750337e-05 -0.00037895987 -12.511408 0 Loop time of 1.51156 on 1 procs for 456 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 = -12.5112181476 -12.5114077046 -12.5114077046 Force two-norm initial, final = 0.0666743 1.50533e-06 Force max component initial, final = 0.0570441 1.2402e-06 Final line search alpha, max atom move = 1 1.2402e-06 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4173 | 1.4173 | 1.4173 | 0.0 | 93.76 Neigh | 0.01058 | 0.01058 | 0.01058 | 0.0 | 0.70 Comm | 0.013691 | 0.013691 | 0.013691 | 0.0 | 0.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.05 Other | | 0.06907 | | | 4.57 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1734745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734745 -12.507843 -12.507843 6.4883958 -4.0464815 6.16745 17.344219 -12.507843 0 1734800 -12.507985 -12.507985 -0.34838974 -0.53273645 -0.23149745 -0.28093532 -12.507985 0 1734900 -12.507988 -12.507988 0.14510436 0.08607765 0.2958197 0.053415729 -12.507988 0 1735000 -12.507989 -12.507989 0.0065743537 -0.079084435 0.00541677 0.093390726 -12.507989 0 1735100 -12.507989 -12.507989 -0.08065941 -0.095587052 -0.083511783 -0.062879395 -12.507989 0 1735200 -12.50799 -12.50799 0.0007078332 -0.018199337 0.029134715 -0.008811879 -12.50799 0 1735300 -12.50799 -12.50799 5.1822626e-05 0.00023853083 -0.00019030066 0.00010723771 -12.50799 0 1735400 -12.50799 -12.50799 -4.6123944e-06 -6.4584494e-06 1.2133142e-06 -8.5920481e-06 -12.50799 0 1735451 -12.50799 -12.50799 2.9311225e-09 3.2633639e-09 1.7836191e-09 3.7463845e-09 -12.50799 0 Loop time of 2.0321 on 1 procs for 706 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5078425476 -12.5079900544 -12.5079900544 Force two-norm initial, final = 0.0625155 3.39784e-10 Force max component initial, final = 0.0567756 8.24854e-11 Final line search alpha, max atom move = 0.5 4.12427e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8845 | 1.8845 | 1.8845 | 0.0 | 92.74 Neigh | 0.0066671 | 0.0066671 | 0.0066671 | 0.0 | 0.33 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 1.63 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.06 Other | | 0.1063 | | | 5.23 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1735451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735451 -12.505455 -12.505455 3.865554 -2.6197492 4.1541301 10.062281 -12.505455 0 1735500 -12.505517 -12.505517 -0.066387619 0.076429348 -0.12037507 -0.15521713 -12.505517 0 1735600 -12.505519 -12.505519 -0.00048816253 0.0087430342 -0.003736192 -0.0064713298 -12.505519 0 1735700 -12.505519 -12.505519 6.3986176e-05 0.0015918973 0.0013473326 -0.0027472714 -12.505519 0 1735800 -12.505519 -12.505519 -6.865309e-05 -0.00018951406 -4.2025337e-05 2.5580128e-05 -12.505519 0 1735806 -12.505519 -12.505519 -7.9159106e-09 -2.6444996e-07 2.0210858e-07 3.8593646e-08 -12.505519 0 Loop time of 0.907571 on 1 procs for 355 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5054551894 -12.5055185908 -12.5055185908 Force two-norm initial, final = 0.0372994 3.93469e-08 Force max component initial, final = 0.0329454 7.77876e-09 Final line search alpha, max atom move = 0.5 3.88938e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84786 | 0.84786 | 0.84786 | 0.0 | 93.42 Neigh | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 0.46 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 2.52 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.03192 | | | 3.52 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1735806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735806 -12.504143 -12.504143 1.3992976 -2.3932254 1.4200929 5.1710252 -12.504143 0 1735900 -12.50416 -12.50416 0.036738633 0.044944803 0.015369943 0.049901152 -12.50416 0 1736000 -12.50416 -12.50416 -0.0029305354 0.014035553 -0.018257497 -0.0045696614 -12.50416 0 1736100 -12.50416 -12.50416 -0.00017621021 0.00047735405 0.00090892648 -0.0019149112 -12.50416 0 1736173 -12.50416 -12.50416 2.7071836e-05 2.7449452e-05 2.7495545e-05 2.6270511e-05 -12.50416 0 Loop time of 0.90814 on 1 procs for 367 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5041428608 -12.5041596894 -12.5041596894 Force two-norm initial, final = 0.0195441 4.16361e-07 Force max component initial, final = 0.0169329 9.00401e-08 Final line search alpha, max atom move = 0.5 4.50201e-08 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86445 | 0.86445 | 0.86445 | 0.0 | 95.19 Neigh | 0.0025799 | 0.0025799 | 0.0025799 | 0.0 | 0.28 Comm | 0.0099342 | 0.0099342 | 0.0099342 | 0.0 | 1.09 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.06 Other | | 0.03057 | | | 3.37 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1736173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736173 -12.503917 -12.503917 0.26927616 -0.096911021 0.28305594 0.62168356 -12.503917 0 1736200 -12.503917 -12.503917 -0.016039436 -0.02659767 0.036611788 -0.058132426 -12.503917 0 1736300 -12.503917 -12.503917 0.018399279 -0.0010960983 0.024577068 0.031716866 -12.503917 0 1736400 -12.503917 -12.503917 -0.0070480858 -0.0099322015 -0.0044569012 -0.0067551548 -12.503917 0 1736500 -12.503917 -12.503917 0.0015237809 0.0011830652 0.0034672291 -7.8951728e-05 -12.503917 0 1736600 -12.503917 -12.503917 0.00011950451 -8.5673752e-06 0.00022158327 0.00014549764 -12.503917 0 1736700 -12.503917 -12.503917 2.1336903e-05 3.8479086e-05 7.6072903e-06 1.7924334e-05 -12.503917 0 1736800 -12.503917 -12.503917 3.1916532e-06 -1.6878816e-06 7.2295322e-06 4.033309e-06 -12.503917 0 1736900 -12.503917 -12.503917 -2.8269471e-08 4.3381726e-08 2.104869e-08 -1.4923883e-07 -12.503917 0 1737000 -12.503917 -12.503917 1.5687316e-07 1.4720263e-07 1.3505561e-07 1.8836124e-07 -12.503917 0 1737100 -12.503917 -12.503917 3.8591815e-08 4.3887931e-08 6.6118716e-08 5.7687962e-09 -12.503917 0 1737155 -12.503917 -12.503917 -1.2256531e-08 -1.5724187e-08 -1.7063675e-08 -3.9817316e-09 -12.503917 0 Loop time of 3.62959 on 1 procs for 982 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5039171712 -12.5039173819 -12.5039173819 Force two-norm initial, final = 0.00228961 9.0433e-11 Force max component initial, final = 0.00203585 5.58793e-11 Final line search alpha, max atom move = 1 5.58793e-11 Iterations, force evaluations = 982 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.422 | 3.422 | 3.422 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 1.19 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.05 Other | | 0.1621 | | | 4.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1737155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737155 -12.504774 -12.504774 -1.5017792 1.116006 -1.5430665 -4.0782773 -12.504774 0 1737200 -12.504785 -12.504785 -0.071961016 -0.078083822 -0.040521079 -0.097278146 -12.504785 0 1737300 -12.504785 -12.504785 0.000827174 0.0017413925 -0.0012501802 0.0019903096 -12.504785 0 1737400 -12.504785 -12.504785 -0.00013942327 -0.0078505526 0.0084427289 -0.0010104461 -12.504785 0 1737500 -12.504785 -12.504785 -2.4338831e-05 2.9842663e-05 -5.0205311e-05 -5.2653846e-05 -12.504785 0 1737508 -12.504785 -12.504785 -3.0748092e-06 -9.628545e-06 3.9509829e-06 -3.5468654e-06 -12.504785 0 Loop time of 1.66797 on 1 procs for 353 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5047740919 -12.5047853169 -12.5047853169 Force two-norm initial, final = 0.0150124 1.4856e-07 Force max component initial, final = 0.0133554 3.1529e-08 Final line search alpha, max atom move = 0.5 1.57645e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6016 | 1.6016 | 1.6016 | 0.0 | 96.02 Neigh | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.13 Comm | 0.012042 | 0.012042 | 0.012042 | 0.0 | 0.72 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.05126 | | | 3.07 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1737508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737508 -12.506737 -12.506737 -2.518551 3.3379765 -2.6358209 -8.2578087 -12.506737 0 1737600 -12.506783 -12.506783 0.10262772 -0.39664357 0.045212225 0.65931451 -12.506783 0 1737700 -12.506783 -12.506783 6.8951861e-05 -0.00034458827 -0.0025365181 0.0030879619 -12.506783 0 1737800 -12.506783 -12.506783 -8.6789781e-07 0.00010075726 -0.00010221263 -1.14832e-06 -12.506783 0 1737868 -12.506783 -12.506783 2.381963e-07 -3.7566412e-06 6.6456888e-06 -2.1744586e-06 -12.506783 0 Loop time of 1.73606 on 1 procs for 360 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5067365718 -12.5067830105 -12.5067830105 Force two-norm initial, final = 0.0309505 4.96382e-08 Force max component initial, final = 0.0270409 2.17602e-08 Final line search alpha, max atom move = 0.5 1.08801e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 92.39 Neigh | 0.0037603 | 0.0037603 | 0.0037603 | 0.0 | 0.22 Comm | 0.030397 | 0.030397 | 0.030397 | 0.0 | 1.75 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.09689 | | | 5.58 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1737868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737868 -12.509775 -12.509775 -4.7252545 4.3424986 -6.0465606 -12.471701 -12.509775 0 1737900 -12.509873 -12.509873 -1.714453 -1.7043742 -2.8368626 -0.6021221 -12.509873 0 1738000 -12.509882 -12.509882 0.010940156 0.0092664854 -0.022346136 0.045900117 -12.509882 0 1738100 -12.509882 -12.509882 0.0065381281 0.0053227532 -0.016767184 0.031058815 -12.509882 0 1738200 -12.509882 -12.509882 0.00094140253 0.0033078484 -0.0030043936 0.0025207528 -12.509882 0 1738300 -12.509882 -12.509882 -0.0011229075 -0.00068345261 -0.00076288937 -0.0019223805 -12.509882 0 1738400 -12.509882 -12.509882 2.0504335e-06 1.7797204e-05 -8.0118952e-07 -1.0844714e-05 -12.509882 0 1738500 -12.509882 -12.509882 -3.1250065e-08 1.0856284e-07 -2.0379662e-07 1.4835885e-09 -12.509882 0 1738586 -12.509882 -12.509882 -1.9411298e-09 -7.1145997e-09 -2.7443448e-09 4.035555e-09 -12.509882 0 Loop time of 2.7161 on 1 procs for 718 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 = -12.509775073 -12.5098816203 -12.5098816203 Force two-norm initial, final = 0.0483238 3.27465e-11 Force max component initial, final = 0.040836 2.32894e-11 Final line search alpha, max atom move = 1 2.32894e-11 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5467 | 2.5467 | 2.5467 | 0.0 | 93.76 Neigh | 0.0078321 | 0.0078321 | 0.0078321 | 0.0 | 0.29 Comm | 0.066993 | 0.066993 | 0.066993 | 0.0 | 2.47 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0024765 | 0.0024765 | 0.0024765 | 0.0 | 0.09 Other | | 0.0919 | | | 3.38 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1738586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738586 -12.513648 -12.513648 -5.8722649 4.8069322 -6.9496553 -15.474072 -12.513648 0 1738600 -12.513785 -12.513785 -0.3709789 0.79284889 -0.76671637 -1.1390692 -12.513785 0 1738700 -12.513812 -12.513812 0.05369209 0.14148421 -0.13635676 0.15594882 -12.513812 0 1738800 -12.513813 -12.513813 0.093782293 0.12062264 0.16009192 0.00063232593 -12.513813 0 1738900 -12.513813 -12.513813 -0.016349261 0.11505575 -0.065642384 -0.098461154 -12.513813 0 1739000 -12.513814 -12.513814 -0.0086098817 0.013847812 -0.079803299 0.040125841 -12.513814 0 1739100 -12.513814 -12.513814 -0.0047946631 -0.0046840611 -0.0018447781 -0.0078551503 -12.513814 0 1739146 -12.513814 -12.513814 -2.6115925e-05 -2.600546e-06 -0.00010048041 2.4733183e-05 -12.513814 0 Loop time of 1.40405 on 1 procs for 560 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 = -12.5136477144 -12.5138140092 -12.5138140092 Force two-norm initial, final = 0.0586955 5.35326e-07 Force max component initial, final = 0.0506583 3.28901e-07 Final line search alpha, max atom move = 1 3.28901e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 91.10 Neigh | 0.043656 | 0.043656 | 0.043656 | 0.0 | 3.11 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 1.21 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.07 Other | | 0.06319 | | | 4.50 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1739146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739146 -12.517979 -12.517979 -7.1170312 5.0617597 -8.5517795 -17.861074 -12.517979 0 1739200 -12.518187 -12.518187 -0.15692127 -0.089387158 -0.21328799 -0.16808865 -12.518187 0 1739300 -12.518192 -12.518192 0.014119977 0.071769818 -0.0033953301 -0.026014557 -12.518192 0 1739400 -12.518193 -12.518193 0.052708704 0.03752884 0.11014067 0.010456602 -12.518193 0 1739500 -12.518193 -12.518193 0.0014219551 0.0024233625 0.0083683218 -0.0065258191 -12.518193 0 1739600 -12.518193 -12.518193 0.0062182751 0.0020006466 0.0024824565 0.014171722 -12.518193 0 1739700 -12.518193 -12.518193 0.0024308864 -0.00085418801 0.0050033457 0.0031435015 -12.518193 0 1739800 -12.518193 -12.518193 0.00034115056 -0.00094115441 0.0012322725 0.00073233355 -12.518193 0 1739900 -12.518193 -12.518193 -0.00013743969 -0.00023332671 -0.00014878644 -3.0205904e-05 -12.518193 0 1739937 -12.518193 -12.518193 -0.00026150526 -0.00035094413 6.9794779e-05 -0.00050336644 -12.518193 0 Loop time of 2.37995 on 1 procs for 791 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 = -12.5179787119 -12.5181929711 -12.5181929711 Force two-norm initial, final = 0.0679513 2.0591e-06 Force max component initial, final = 0.0584608 1.64763e-06 Final line search alpha, max atom move = 1 1.64763e-06 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2656 | 2.2656 | 2.2656 | 0.0 | 95.19 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 0.46 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 0.99 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.06 Other | | 0.07827 | | | 3.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1739937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739937 -12.522188 -12.522188 -6.1176963 7.7321196 -9.9590048 -16.126203 -12.522188 0 1740000 -12.522364 -12.522364 0.080997268 0.97434291 -0.34782922 -0.38352188 -12.522364 0 1740100 -12.522372 -12.522372 0.11290207 -0.023508347 -0.20724549 0.56946005 -12.522372 0 1740200 -12.522374 -12.522374 0.038861865 -0.059297003 -0.011927057 0.18780966 -12.522374 0 1740300 -12.522376 -12.522376 -0.0051484552 -0.023510876 0.034637625 -0.026572114 -12.522376 0 1740400 -12.522376 -12.522376 0.0057685965 0.0060970564 -0.0036800161 0.014888749 -12.522376 0 1740500 -12.522376 -12.522376 0.01264433 0.0072349157 0.016377621 0.014320454 -12.522376 0 1740600 -12.522376 -12.522376 0.00016306611 0.00010412949 0.00012273251 0.00026233631 -12.522376 0 1740700 -12.522376 -12.522376 0.00041559642 0.00016813621 0.00071027715 0.00036837589 -12.522376 0 1740756 -12.522376 -12.522376 -4.7619669e-07 1.1694721e-06 -3.0340199e-06 4.3595767e-07 -12.522376 0 Loop time of 2.80496 on 1 procs for 819 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5221879699 -12.5223758132 -12.5223758132 Force two-norm initial, final = 0.0679212 1.28296e-08 Force max component initial, final = 0.0527697 9.92766e-09 Final line search alpha, max atom move = 0.5 4.96383e-09 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6204 | 2.6204 | 2.6204 | 0.0 | 93.42 Neigh | 0.0172 | 0.0172 | 0.0172 | 0.0 | 0.61 Comm | 0.03597 | 0.03597 | 0.03597 | 0.0 | 1.28 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.05 Other | | 0.1296 | | | 4.62 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740756 -12.525297 -12.525297 -4.7917774 8.4210348 -10.906585 -11.889783 -12.525297 0 1740800 -12.525393 -12.525393 -0.25048682 0.019494145 -0.39351772 -0.37743688 -12.525393 0 1740900 -12.525401 -12.525401 0.18630524 0.13085988 -0.013998046 0.44205389 -12.525401 0 1741000 -12.525403 -12.525403 -0.077467926 -0.20910837 -0.00039551788 -0.022899893 -12.525403 0 1741100 -12.525403 -12.525403 0.00098752974 -0.048873879 0.14223867 -0.090402201 -12.525403 0 1741200 -12.525404 -12.525404 0.0062209351 0.0071623125 0.0073050087 0.004195484 -12.525404 0 1741300 -12.525404 -12.525404 -0.0048020671 -0.0058553539 -0.0058898949 -0.0026609526 -12.525404 0 1741400 -12.525404 -12.525404 4.678001e-05 6.2933981e-05 5.9366002e-05 1.8040047e-05 -12.525404 0 1741467 -12.525404 -12.525404 3.5713946e-08 -9.8593121e-07 -1.1765288e-06 2.2696019e-06 -12.525404 0 Loop time of 2.02109 on 1 procs for 711 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.525297427 -12.5254036509 -12.5254036509 Force two-norm initial, final = 0.0601259 1.20318e-08 Force max component initial, final = 0.0388989 7.42554e-09 Final line search alpha, max atom move = 0.5 3.71277e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8855 | 1.8855 | 1.8855 | 0.0 | 93.29 Neigh | 0.0071449 | 0.0071449 | 0.0071449 | 0.0 | 0.35 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 1.13 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.06 Other | | 0.1041 | | | 5.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1741467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741467 -12.526152 -12.526152 -1.1238174 10.7272 -11.127568 -2.9710847 -12.526152 0 1741500 -12.526168 -12.526168 -0.0042916658 -0.026511485 -0.0080492047 0.021685692 -12.526168 0 1741600 -12.526168 -12.526168 -0.0077904357 -0.0080458975 -0.0051295345 -0.010195875 -12.526168 0 1741700 -12.526168 -12.526168 4.0473185e-05 0.0012294407 -9.1777948e-05 -0.0010162432 -12.526168 0 1741800 -12.526168 -12.526168 0.0017160718 0.0011471989 0.0024545717 0.0015464447 -12.526168 0 1741877 -12.526168 -12.526168 -1.8330746e-05 -4.7410807e-05 -3.0143005e-05 2.2561574e-05 -12.526168 0 Loop time of 1.33989 on 1 procs for 410 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 = -12.5261523049 -12.5261680197 -12.5261680197 Force two-norm initial, final = 0.0515275 4.13272e-07 Force max component initial, final = 0.0363996 1.55038e-07 Final line search alpha, max atom move = 1 1.55038e-07 Iterations, force evaluations = 410 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2864 | 1.2864 | 1.2864 | 0.0 | 96.01 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.08 Comm | 0.013066 | 0.013066 | 0.013066 | 0.0 | 0.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.0384 | | | 2.87 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1741877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741877 -12.52358 -12.52358 3.868124 11.61313 -10.359945 10.351187 -12.52358 0 1741900 -12.523653 -12.523653 -0.11182386 -0.040575608 -0.10684909 -0.18804688 -12.523653 0 1742000 -12.523658 -12.523658 -0.049851959 -0.021100613 -0.014416112 -0.11403915 -12.523658 0 1742100 -12.523658 -12.523658 0.033038788 0.032947312 0.00033504597 0.065834005 -12.523658 0 1742200 -12.523658 -12.523658 -0.01555379 -0.030545387 -0.062769218 0.046653234 -12.523658 0 1742300 -12.523659 -12.523659 0.008383447 -0.012232193 0.016879226 0.020503308 -12.523659 0 1742345 -12.523659 -12.523659 -0.00089984424 -0.001103593 -0.00023767958 -0.0013582602 -12.523659 0 Loop time of 1.82258 on 1 procs for 468 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 = -12.5235795827 -12.5236586657 -12.5236586657 Force two-norm initial, final = 0.0615738 6.70696e-06 Force max component initial, final = 0.0379865 4.44268e-06 Final line search alpha, max atom move = 1 4.44268e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.74 | 1.74 | 1.74 | 0.0 | 95.47 Neigh | 0.0035522 | 0.0035522 | 0.0035522 | 0.0 | 0.19 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 0.87 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.05 Other | | 0.06217 | | | 3.41 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1742345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742345 -12.517219 -12.517219 10.311918 11.90239 -7.3610814 26.394444 -12.517219 0 1742400 -12.517645 -12.517645 -0.171424 -0.16518518 -0.161334 -0.18775282 -12.517645 0 1742500 -12.517654 -12.517654 -0.0051497264 -0.0057465322 -0.0089484686 -0.00075417848 -12.517654 0 1742600 -12.517655 -12.517655 -0.0010078358 -0.0010601676 -0.0012169853 -0.00074635438 -12.517655 0 1742700 -12.517655 -12.517655 -2.4043377e-05 -3.6715394e-05 -3.4582699e-06 -3.1956467e-05 -12.517655 0 1742710 -12.517655 -12.517655 7.9718713e-07 -8.0718786e-06 1.5996195e-05 -5.5327548e-06 -12.517655 0 Loop time of 1.17087 on 1 procs for 365 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5172191149 -12.5176545409 -12.5176545409 Force two-norm initial, final = 0.0994859 4.03477e-07 Force max component initial, final = 0.0863464 8.70245e-08 Final line search alpha, max atom move = 0.5 4.35122e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 94.80 Neigh | 0.0046861 | 0.0046861 | 0.0046861 | 0.0 | 0.40 Comm | 0.010573 | 0.010573 | 0.010573 | 0.0 | 0.90 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.04493 | | | 3.84 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1742710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742710 -12.507852 -12.507852 14.70915 9.8978582 -6.4951493 40.72474 -12.507852 0 1742800 -12.508817 -12.508817 -0.12065408 -0.1434483 -0.13129091 -0.087223035 -12.508817 0 1742900 -12.508824 -12.508824 0.17578726 0.29038472 -0.16616659 0.40314367 -12.508824 0 1743000 -12.508825 -12.508825 -0.099600051 -0.049620622 -0.065618651 -0.18356088 -12.508825 0 1743100 -12.508825 -12.508825 -0.012546484 -0.017011191 -0.0017840334 -0.018844228 -12.508825 0 1743200 -12.508825 -12.508825 0.0034214499 0.0026136493 0.0028329849 0.0048177155 -12.508825 0 1743300 -12.508825 -12.508825 0.00027840808 0.0003061787 0.00031880289 0.00021024264 -12.508825 0 1743400 -12.508825 -12.508825 7.6521045e-05 9.6915848e-05 8.6539255e-05 4.6108031e-05 -12.508825 0 1743416 -12.508825 -12.508825 -7.3076918e-10 1.1230859e-06 -7.9740502e-07 -3.2787324e-07 -12.508825 0 Loop time of 2.1064 on 1 procs for 706 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5078524261 -12.5088246474 -12.5088246474 Force two-norm initial, final = 0.141662 2.60146e-08 Force max component initial, final = 0.133268 5.71282e-09 Final line search alpha, max atom move = 0.5 2.85641e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.961 | 1.961 | 1.961 | 0.0 | 93.10 Neigh | 0.013233 | 0.013233 | 0.013233 | 0.0 | 0.63 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 1.00 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.06 Other | | 0.1097 | | | 5.21 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1743416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743416 -12.497017 -12.497017 17.890334 7.3933381 -4.351048 50.628712 -12.497017 0 1743500 -12.498411 -12.498411 -0.17273503 -0.008480607 -0.20940363 -0.30032084 -12.498411 0 1743600 -12.498422 -12.498422 0.10058161 0.21315735 0.079187488 0.0093999923 -12.498422 0 1743700 -12.498423 -12.498423 -0.0026865703 -0.20708199 -0.31585673 0.514879 -12.498423 0 1743800 -12.498425 -12.498425 0.0030903064 0.093754549 0.05063592 -0.13511955 -12.498425 0 1743900 -12.498425 -12.498425 -0.0001601453 -0.00025668919 -0.001915142 0.0016913953 -12.498425 0 1744000 -12.498425 -12.498425 -0.00087144445 -0.00071060875 -0.0003786602 -0.0015250644 -12.498425 0 1744100 -12.498425 -12.498425 0.0002269292 0.00051397744 0.00027658449 -0.00010977432 -12.498425 0 1744200 -12.498425 -12.498425 7.7560374e-05 0.00023223793 1.2872995e-05 -1.2429798e-05 -12.498425 0 1744290 -12.498425 -12.498425 -1.5852439e-05 8.7782805e-06 -2.0201831e-05 -3.6133767e-05 -12.498425 0 Loop time of 2.39792 on 1 procs for 874 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 = -12.4970169864 -12.498425239 -12.498425239 Force two-norm initial, final = 0.17169 1.44861e-07 Force max component initial, final = 0.165755 1.18285e-07 Final line search alpha, max atom move = 1 1.18285e-07 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2359 | 2.2359 | 2.2359 | 0.0 | 93.24 Neigh | 0.032957 | 0.032957 | 0.032957 | 0.0 | 1.37 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 1.04 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.06 Other | | 0.1026 | | | 4.28 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 37 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 : 1744290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744290 -12.48594 -12.48594 20.453281 5.4628376 -1.1888107 57.085816 -12.48594 0 1744300 -12.487195 -12.487195 0.11956245 -15.784139 -10.991311 27.134137 -12.487195 0 1744400 -12.487601 -12.487601 -2.1351417 -2.1085269 -1.2197573 -3.0771409 -12.487601 0 1744500 -12.487606 -12.487606 -0.33949313 -0.33116815 -0.30378476 -0.38352649 -12.487606 0 1744600 -12.487606 -12.487606 -0.012522803 -0.022219836 -0.01004984 -0.0052987344 -12.487606 0 1744700 -12.487606 -12.487606 5.6642855e-05 0.00012796308 -1.0412596e-05 5.2378082e-05 -12.487606 0 1744800 -12.487606 -12.487606 4.5098906e-07 5.3823765e-07 3.6845722e-07 4.4627233e-07 -12.487606 0 1744900 -12.487606 -12.487606 4.8986569e-10 2.2785456e-10 7.2748658e-10 5.1425592e-10 -12.487606 0 1744965 -12.487606 -12.487606 -3.9416113e-10 -1.226562e-10 -6.6578847e-10 -3.9403872e-10 -12.487606 0 Loop time of 1.75196 on 1 procs for 675 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 = -12.4859398901 -12.4876057138 -12.4876057138 Force two-norm initial, final = 0.191635 3.53265e-12 Force max component initial, final = 0.186999 2.18232e-12 Final line search alpha, max atom move = 1 2.18232e-12 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 92.42 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.03 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 1.16 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.07 Other | | 0.09301 | | | 5.31 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1744965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744965 -12.475656 -12.475656 16.527811 -0.59541192 -2.5619283 52.740772 -12.475656 0 1745000 -12.477056 -12.477056 -1.1847336 -0.69895319 0.22483928 -3.080087 -12.477056 0 1745100 -12.477195 -12.477195 -0.22909552 -0.2983673 -0.21975528 -0.16916399 -12.477195 0 1745200 -12.477197 -12.477197 -0.073398122 -0.035332744 0.0013463683 -0.18620799 -12.477197 0 1745300 -12.477198 -12.477198 -0.025244569 0.047718293 -0.34088898 0.21743698 -12.477198 0 1745400 -12.477199 -12.477199 -0.017499942 0.00012405989 -0.04352582 -0.0090980657 -12.477199 0 1745500 -12.477199 -12.477199 0.0031376026 -0.0083881037 0.010179143 0.0076217684 -12.477199 0 1745600 -12.477199 -12.477199 0.00016394815 0.00015409957 0.00036659639 -2.8851513e-05 -12.477199 0 1745606 -12.477199 -12.477199 -0.00019352464 -0.00010887639 -0.00014077508 -0.00033092243 -12.477199 0 Loop time of 1.58921 on 1 procs for 641 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4756560397 -12.4771990113 -12.4771990113 Force two-norm initial, final = 0.176799 1.43186e-06 Force max component initial, final = 0.17288 1.08467e-06 Final line search alpha, max atom move = 1 1.08467e-06 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4897 | 1.4897 | 1.4897 | 0.0 | 93.74 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 1.48 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 1.26 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.06 Other | | 0.05473 | | | 3.44 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1745606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745606 -12.466425 -12.466425 15.751088 -0.77756001 -1.7887136 49.819539 -12.466425 0 1745700 -12.467732 -12.467732 -0.092447144 -0.37320416 -0.032530046 0.12839277 -12.467732 0 1745800 -12.467736 -12.467736 -0.0023493439 0.0061377837 -0.12778041 0.11459459 -12.467736 0 1745900 -12.467736 -12.467736 0.010752419 0.00067108853 -0.011405497 0.042991666 -12.467736 0 1746000 -12.467737 -12.467737 -0.02116916 -0.021464183 -0.029539079 -0.012504218 -12.467737 0 1746100 -12.467737 -12.467737 -0.0017460483 -0.030393643 -0.0027472518 0.02790275 -12.467737 0 1746200 -12.467737 -12.467737 0.0051323787 0.0038937862 0.0051000545 0.0064032953 -12.467737 0 1746300 -12.467737 -12.467737 0.010808219 0.028833149 0.016387928 -0.01279642 -12.467737 0 1746400 -12.467737 -12.467737 7.992861e-06 -0.00073154594 0.00016706951 0.00058845501 -12.467737 0 1746500 -12.467737 -12.467737 -1.4158396e-05 -2.8831202e-06 -9.1087108e-06 -3.0483358e-05 -12.467737 0 1746520 -12.467737 -12.467737 -5.5719876e-07 7.3431007e-07 -5.5071498e-07 -1.8551914e-06 -12.467737 0 Loop time of 3.11989 on 1 procs for 914 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 = -12.4664250284 -12.4677367388 -12.4677367388 Force two-norm initial, final = 0.166931 1.19318e-08 Force max component initial, final = 0.163409 6.08465e-09 Final line search alpha, max atom move = 1 6.08465e-09 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8622 | 2.8622 | 2.8622 | 0.0 | 91.74 Neigh | 0.010265 | 0.010265 | 0.010265 | 0.0 | 0.33 Comm | 0.037126 | 0.037126 | 0.037126 | 0.0 | 1.19 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.05 Other | | 0.2085 | | | 6.68 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1746520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746520 -12.458302 -12.458302 15.28801 -0.82106345 -0.46346834 47.148561 -12.458302 0 1746600 -12.459409 -12.459409 0.25015446 0.16835215 0.49137005 0.09074119 -12.459409 0 1746700 -12.459428 -12.459428 0.0038861257 0.020636264 0.015713292 -0.024691179 -12.459428 0 1746800 -12.459428 -12.459428 0.0029471262 0.009450828 0.0055612257 -0.0061706753 -12.459428 0 1746900 -12.459428 -12.459428 -0.017248103 -0.01875946 -0.024025683 -0.0089591671 -12.459428 0 1747000 -12.459428 -12.459428 -0.00253342 -0.0040395122 -0.0031805412 -0.00038020659 -12.459428 0 1747100 -12.459428 -12.459428 -0.00035951427 -0.00050358349 -0.00068577065 0.00011081135 -12.459428 0 1747200 -12.459428 -12.459428 -0.0001269915 -0.00027272036 -0.00022268599 0.00011443186 -12.459428 0 1747239 -12.459428 -12.459428 3.2018271e-06 -7.2356556e-07 -1.045228e-06 1.1374275e-05 -12.459428 0 Loop time of 2.1657 on 1 procs for 719 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4583020383 -12.4594278364 -12.4594278364 Force two-norm initial, final = 0.157718 5.09151e-08 Force max component initial, final = 0.154736 3.7328e-08 Final line search alpha, max atom move = 0.5 1.8664e-08 Iterations, force evaluations = 719 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0089 | 2.0089 | 2.0089 | 0.0 | 92.76 Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 0.74 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 1.70 Output | 0.023804 | 0.023804 | 0.023804 | 0.0 | 1.10 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.06 Other | | 0.07889 | | | 3.64 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1747239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747239 -12.451364 -12.451364 13.26144 -1.5222105 -0.20522532 41.511755 -12.451364 0 1747300 -12.452197 -12.452197 -1.1796744 -1.5482338 -0.53077725 -1.4600121 -12.452197 0 1747400 -12.452239 -12.452239 -0.035489491 0.0036665271 -0.058355074 -0.051779926 -12.452239 0 1747500 -12.45224 -12.45224 0.016182322 0.035454614 -0.045756805 0.058849157 -12.45224 0 1747600 -12.45224 -12.45224 -0.0070437522 0.017878667 -0.013992636 -0.025017287 -12.45224 0 1747700 -12.45224 -12.45224 -0.00040816904 0.00032028631 0.00055916911 -0.0021039625 -12.45224 0 1747763 -12.45224 -12.45224 -1.0334023e-05 1.319581e-05 -0.00027657069 0.00023237281 -12.45224 0 Loop time of 1.74675 on 1 procs for 524 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 = -12.4513644324 -12.4522397038 -12.4522397038 Force two-norm initial, final = 0.13893 1.26459e-06 Force max component initial, final = 0.136314 9.08609e-07 Final line search alpha, max atom move = 1 9.08609e-07 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6225 | 1.6225 | 1.6225 | 0.0 | 92.89 Neigh | 0.042343 | 0.042343 | 0.042343 | 0.0 | 2.42 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 1.79 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.06 Other | | 0.04936 | | | 2.83 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1747763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747763 -12.445514 -12.445514 11.221999 -1.8431471 -0.065448817 35.574591 -12.445514 0 1747800 -12.446107 -12.446107 0.38674654 0.51636175 -0.28281589 0.92669376 -12.446107 0 1747900 -12.44616 -12.44616 -0.031677607 -0.05049085 -0.057794523 0.013252552 -12.44616 0 1748000 -12.446162 -12.446162 -0.078282705 -0.065251428 -0.15886866 -0.010728027 -12.446162 0 1748100 -12.446162 -12.446162 -0.020352009 -0.028373462 -0.028080875 -0.0046016898 -12.446162 0 1748200 -12.446162 -12.446162 -0.00078067102 -0.0043131917 0.0006194319 0.0013517468 -12.446162 0 1748300 -12.446162 -12.446162 -0.0036273957 -0.0061966805 -0.0018013638 -0.0028841427 -12.446162 0 1748400 -12.446162 -12.446162 -1.9889934e-05 -1.7678031e-05 -1.0600075e-05 -3.1391695e-05 -12.446162 0 1748469 -12.446162 -12.446162 9.659265e-09 3.7767402e-08 -1.9043856e-09 -6.8852215e-09 -12.446162 0 Loop time of 1.9092 on 1 procs for 706 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4455141864 -12.4461618908 -12.4461618908 Force two-norm initial, final = 0.119141 3.84366e-09 Force max component initial, final = 0.116879 7.45605e-10 Final line search alpha, max atom move = 0.5 3.72803e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7775 | 1.7775 | 1.7775 | 0.0 | 93.10 Neigh | 0.012602 | 0.012602 | 0.012602 | 0.0 | 0.66 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 1.18 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.07 Other | | 0.0951 | | | 4.98 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748469 -12.440691 -12.440691 9.2526349 -1.8861445 0.0038170633 29.640232 -12.440691 0 1748500 -12.441108 -12.441108 0.24295599 0.41798437 0.53766046 -0.22677686 -12.441108 0 1748600 -12.441137 -12.441137 0.20468537 -0.24132832 0.055473105 0.79991132 -12.441137 0 1748700 -12.441141 -12.441141 0.11021695 0.33618094 -0.21953574 0.21400565 -12.441141 0 1748800 -12.441143 -12.441143 0.46933358 0.86984168 0.52076023 0.017398839 -12.441143 0 1748900 -12.441146 -12.441146 0.093457317 0.099710698 0.118287 0.062374255 -12.441146 0 1749000 -12.441146 -12.441146 -0.0053657025 -0.0045300965 -0.0017536472 -0.0098133639 -12.441146 0 1749100 -12.441146 -12.441146 -0.00026468264 -0.0020801892 -0.00048835179 0.001774493 -12.441146 0 1749173 -12.441146 -12.441146 3.0838512e-06 -2.5421612e-07 2.5697283e-05 -1.6191514e-05 -12.441146 0 Loop time of 2.46093 on 1 procs for 704 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 = -12.4406913986 -12.4411459247 -12.4411459247 Force two-norm initial, final = 0.0993375 1.14662e-07 Force max component initial, final = 0.0974261 8.44952e-08 Final line search alpha, max atom move = 1 8.44952e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3094 | 2.3094 | 2.3094 | 0.0 | 93.84 Neigh | 0.0097315 | 0.0097315 | 0.0097315 | 0.0 | 0.40 Comm | 0.054201 | 0.054201 | 0.054201 | 0.0 | 2.20 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.05 Other | | 0.08606 | | | 3.50 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1749173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749173 -12.436833 -12.436833 7.3856788 -1.7339844 0.031023237 23.859998 -12.436833 0 1749200 -12.437106 -12.437106 -0.16688289 -0.48037241 -0.076259695 0.055983428 -12.437106 0 1749300 -12.43713 -12.43713 0.18519419 0.46598249 0.02786567 0.06173441 -12.43713 0 1749400 -12.437131 -12.437131 -0.019279867 -0.15876696 0.28781627 -0.18688891 -12.437131 0 1749500 -12.437131 -12.437131 -0.011599358 0.016012973 -0.0068907944 -0.043920254 -12.437131 0 1749600 -12.437131 -12.437131 0.00057271807 0.0018827196 -0.0075753737 0.0074108083 -12.437131 0 1749700 -12.437131 -12.437131 0.00033078023 0.0024759076 4.0860311e-06 -0.001487653 -12.437131 0 1749800 -12.437131 -12.437131 -0.001161085 -0.0014731928 -0.0018661209 -0.0001439414 -12.437131 0 1749841 -12.437131 -12.437131 0.00013390571 -3.9275749e-05 -8.0569476e-05 0.00052156236 -12.437131 0 Loop time of 1.65273 on 1 procs for 668 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 = -12.4368327627 -12.4371311599 -12.4371311599 Force two-norm initial, final = 0.0800182 1.74216e-06 Force max component initial, final = 0.0784572 1.71503e-06 Final line search alpha, max atom move = 1 1.71503e-06 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 94.70 Neigh | 0.0075767 | 0.0075767 | 0.0075767 | 0.0 | 0.46 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 1.24 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.07 Other | | 0.05813 | | | 3.52 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1749841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749841 -12.433881 -12.433881 5.6265014 -1.4502602 0.034029732 18.295735 -12.433881 0 1749900 -12.434055 -12.434055 -0.13009174 -0.0093342339 0.11064452 -0.49158551 -12.434055 0 1750000 -12.434058 -12.434058 -0.011557735 0.052902211 -0.014768105 -0.07280731 -12.434058 0 1750100 -12.434058 -12.434058 0.21567924 0.23705438 0.20563013 0.20435323 -12.434058 0 1750200 -12.434059 -12.434059 0.23215726 0.18350961 0.21171027 0.30125189 -12.434059 0 1750300 -12.434059 -12.434059 -0.00038584518 0.033305834 -0.022895006 -0.011568364 -12.434059 0 1750400 -12.434059 -12.434059 -0.02358228 -0.022219214 -0.016795586 -0.031732041 -12.434059 0 1750500 -12.434059 -12.434059 -0.0011902507 -0.0011052732 0.0041836847 -0.0066491636 -12.434059 0 1750600 -12.434059 -12.434059 0.00034814763 0.00026202524 0.00097806988 -0.00019565225 -12.434059 0 1750618 -12.434059 -12.434059 0.00026125177 0.00038043177 0.00047117592 -6.7852387e-05 -12.434059 0 Loop time of 2.37775 on 1 procs for 777 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4338806909 -12.4340587137 -12.4340587137 Force two-norm initial, final = 0.061391 2.16817e-06 Force max component initial, final = 0.0601799 1.55018e-06 Final line search alpha, max atom move = 1 1.55018e-06 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2102 | 2.2102 | 2.2102 | 0.0 | 92.95 Neigh | 0.0086095 | 0.0086095 | 0.0086095 | 0.0 | 0.36 Comm | 0.040327 | 0.040327 | 0.040327 | 0.0 | 1.70 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.06 Other | | 0.117 | | | 4.92 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750618 -12.431788 -12.431788 3.9664989 -1.082297 0.024221012 12.957573 -12.431788 0 1750700 -12.431875 -12.431875 -0.40707584 -0.17114884 -0.59673191 -0.45334677 -12.431875 0 1750800 -12.431878 -12.431878 -0.10153904 0.16342935 -0.15710632 -0.31094014 -12.431878 0 1750900 -12.431878 -12.431878 0.047910905 -0.015206956 0.19905755 -0.040117873 -12.431878 0 1751000 -12.431879 -12.431879 0.016354042 -0.0030071911 0.057967953 -0.0058986368 -12.431879 0 1751100 -12.431879 -12.431879 0.019662109 0.057306103 0.009717888 -0.0080376635 -12.431879 0 1751200 -12.431879 -12.431879 0.0054449896 0.0070810332 -0.00069849549 0.0099524311 -12.431879 0 1751300 -12.431879 -12.431879 0.00057790438 0.0011115921 0.00028021489 0.00034190614 -12.431879 0 1751400 -12.431879 -12.431879 0.00013693259 -0.00012318846 -0.00017946966 0.0007134559 -12.431879 0 1751459 -12.431879 -12.431879 -1.3248389e-06 -1.7361724e-06 -1.7616912e-06 -4.7665327e-07 -12.431879 0 Loop time of 3.43378 on 1 procs for 841 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 = -12.4317879009 -12.4318786152 -12.4318786152 Force two-norm initial, final = 0.0434958 9.65472e-09 Force max component initial, final = 0.0426319 5.79712e-09 Final line search alpha, max atom move = 1 5.79712e-09 Iterations, force evaluations = 841 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0016 | 3.0016 | 3.0016 | 0.0 | 87.41 Neigh | 0.006572 | 0.006572 | 0.006572 | 0.0 | 0.19 Comm | 0.094056 | 0.094056 | 0.094056 | 0.0 | 2.74 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.020366 | 0.020366 | 0.020366 | 0.0 | 0.59 Other | | 0.3108 | | | 9.05 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1751459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751459 -12.43052 -12.43052 2.3905166 -0.66753619 0.0061814081 7.8329044 -12.43052 0 1751500 -12.430552 -12.430552 0.40175319 0.44456345 0.41274431 0.34795181 -12.430552 0 1751600 -12.430553 -12.430553 0.0020943141 0.0073391391 -0.00036887115 -0.00068732568 -12.430553 0 1751700 -12.430553 -12.430553 0.0042492984 0.02227653 -0.01228736 0.0027587249 -12.430553 0 1751800 -12.430553 -12.430553 0.00018229801 0.00024696975 -0.00043806425 0.00073798854 -12.430553 0 1751859 -12.430553 -12.430553 -0.00036199493 -0.00030553105 -0.001223986 0.00044353227 -12.430553 0 Loop time of 1.3972 on 1 procs for 400 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 = -12.4305195624 -12.4305532735 -12.4305532735 Force two-norm initial, final = 0.0262981 4.42096e-06 Force max component initial, final = 0.0257758 4.02819e-06 Final line search alpha, max atom move = 1 4.02819e-06 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3254 | 1.3254 | 1.3254 | 0.0 | 94.86 Neigh | 0.0030458 | 0.0030458 | 0.0030458 | 0.0 | 0.22 Comm | 0.028977 | 0.028977 | 0.028977 | 0.0 | 2.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.03907 | | | 2.80 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: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 1751859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751859 -12.430054 -12.430054 0.88152814 -0.2331498 -0.016079563 2.8938138 -12.430054 0 1751900 -12.430059 -12.430059 -0.006672315 -0.0029029741 -0.015589905 -0.001524066 -12.430059 0 1752000 -12.430059 -12.430059 0.0098798259 0.0098464143 0.0062926927 0.013500371 -12.430059 0 1752098 -12.430059 -12.430059 6.3789421e-05 -0.00015477811 0.00035233982 -6.1934489e-06 -12.430059 0 Loop time of 0.600074 on 1 procs for 239 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 = -12.4300543615 -12.4300590435 -12.4300590435 Force two-norm initial, final = 0.00971245 1.33672e-06 Force max component initial, final = 0.00952377 1.15962e-06 Final line search alpha, max atom move = 1 1.15962e-06 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57221 | 0.57221 | 0.57221 | 0.0 | 95.36 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.27 Comm | 0.0060885 | 0.0060885 | 0.0060885 | 0.0 | 1.01 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.05 Other | | 0.01983 | | | 3.30 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1752098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752098 -12.430385 -12.430385 -0.5773448 0.19837314 -0.036643925 -1.8937636 -12.430385 0 1752100 -12.430385 -12.430385 -0.1248621 -0.16612687 -0.1748564 -0.033603031 -12.430385 0 1752200 -12.430387 -12.430387 -0.0024430933 -0.00070402507 -0.020451172 0.013825918 -12.430387 0 1752300 -12.430387 -12.430387 0.00015451796 0.0027081944 0.00076017231 -0.0030048128 -12.430387 0 1752400 -12.430387 -12.430387 -0.00026424592 -0.00036154618 2.1971618e-05 -0.00045316321 -12.430387 0 1752405 -12.430387 -12.430387 -3.8688387e-05 0.00013094713 -0.00084434721 0.00059733492 -12.430387 0 Loop time of 0.764714 on 1 procs for 307 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 = -12.4303848106 -12.430386854 -12.430386854 Force two-norm initial, final = 0.00637086 4.06778e-06 Force max component initial, final = 0.00623278 2.77886e-06 Final line search alpha, max atom move = 1 2.77886e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72961 | 0.72961 | 0.72961 | 0.0 | 95.41 Neigh | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.13 Comm | 0.0079 | 0.0079 | 0.0079 | 0.0 | 1.03 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.05 Other | | 0.02575 | | | 3.37 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1752405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752405 -12.431517 -12.431517 -2.0046639 0.606707 -0.059254288 -6.5614445 -12.431517 0 1752500 -12.431541 -12.431541 0.055121731 0.048287587 -0.13543621 0.25251382 -12.431541 0 1752600 -12.431542 -12.431542 -0.054743559 -0.071328425 -0.20221159 0.10930934 -12.431542 0 1752700 -12.431542 -12.431542 -0.04503931 0.0096220875 -0.021757479 -0.12298254 -12.431542 0 1752800 -12.431542 -12.431542 -0.010990837 0.007518852 -0.022527771 -0.017963592 -12.431542 0 1752900 -12.431542 -12.431542 -0.017961935 -0.021767432 -0.0049118803 -0.027206493 -12.431542 0 1753000 -12.431542 -12.431542 -0.00047512633 -0.0010149461 -0.00071862608 0.00030819317 -12.431542 0 1753100 -12.431542 -12.431542 -5.9473103e-05 0.00011730002 -0.00013618699 -0.00015953234 -12.431542 0 1753200 -12.431542 -12.431542 -6.9318148e-05 -5.3737223e-05 -7.8343111e-06 -0.00014638291 -12.431542 0 1753300 -12.431542 -12.431542 4.7265901e-06 6.9392778e-06 5.0135025e-06 2.2269899e-06 -12.431542 0 1753325 -12.431542 -12.431542 -9.5755142e-09 7.554742e-08 3.6689059e-08 -1.4096302e-07 -12.431542 0 Loop time of 2.05448 on 1 procs for 920 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 = -12.4315173995 -12.4315423806 -12.4315423806 Force two-norm initial, final = 0.0220447 6.00674e-10 Force max component initial, final = 0.0215945 4.63926e-10 Final line search alpha, max atom move = 1 4.63926e-10 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.93 | 1.93 | 1.93 | 0.0 | 93.94 Neigh | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 0.09 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 1.26 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.07 Other | | 0.09494 | | | 4.62 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: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 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 : 1753325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753325 -12.433472 -12.433472 -3.4157569 0.97210746 -0.077133302 -11.142245 -12.433472 0 1753400 -12.433544 -12.433544 -0.10891655 0.25766288 -0.43167672 -0.1527358 -12.433544 0 1753500 -12.433546 -12.433546 0.00087757682 0.046915073 0.050622558 -0.0949049 -12.433546 0 1753600 -12.433546 -12.433546 -0.0031927791 -0.0031639337 0.00017729559 -0.0065916991 -12.433546 0 1753700 -12.433546 -12.433546 -0.00016034589 -0.00018236682 -0.00016547984 -0.000133191 -12.433546 0 1753800 -12.433546 -12.433546 -8.0829658e-06 4.6419987e-06 -1.0579846e-05 -1.831105e-05 -12.433546 0 1753900 -12.433546 -12.433546 -4.6477116e-07 -9.4811078e-07 1.1427254e-06 -1.5889281e-06 -12.433546 0 1754000 -12.433546 -12.433546 3.0961436e-09 -6.3455046e-09 1.6642768e-08 -1.0088329e-09 -12.433546 0 1754095 -12.433546 -12.433546 6.468053e-12 -4.8334731e-11 2.1856327e-11 4.5882563e-11 -12.433546 0 Loop time of 2.6198 on 1 procs for 770 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4334724402 -12.4335459182 -12.4335459182 Force two-norm initial, final = 0.0374166 5.17472e-13 Force max component initial, final = 0.0366669 1.59032e-13 Final line search alpha, max atom move = 0.5 7.95158e-14 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4995 | 2.4995 | 2.4995 | 0.0 | 95.41 Neigh | 0.004971 | 0.004971 | 0.004971 | 0.0 | 0.19 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 0.99 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.05 Other | | 0.08768 | | | 3.35 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1754095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754095 -12.436284 -12.436284 -4.8250316 1.2749261 -0.090382605 -15.659638 -12.436284 0 1754100 -12.436376 -12.436376 -6.8976553 -4.2275585 -3.4823653 -12.983042 -12.436376 0 1754200 -12.436432 -12.436432 -0.036901863 -0.037010425 -0.014034105 -0.059661058 -12.436432 0 1754300 -12.436432 -12.436432 0.014425336 0.040948236 0.019041555 -0.016713785 -12.436432 0 1754400 -12.436432 -12.436432 -0.011355746 0.014825169 -0.030594525 -0.018297882 -12.436432 0 1754500 -12.436432 -12.436432 0.00036836582 0.00041162857 0.00035378356 0.00033968533 -12.436432 0 1754600 -12.436432 -12.436432 -8.2112607e-05 -5.8996549e-05 -0.00011496968 -7.237159e-05 -12.436432 0 1754665 -12.436432 -12.436432 -5.3518698e-06 -6.3630488e-06 3.2838909e-06 -1.2976451e-05 -12.436432 0 Loop time of 2.02515 on 1 procs for 570 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 = -12.4362837466 -12.4364318529 -12.4364318529 Force two-norm initial, final = 0.0525593 6.09033e-08 Force max component initial, final = 0.0515242 4.26956e-08 Final line search alpha, max atom move = 1 4.26956e-08 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8403 | 1.8403 | 1.8403 | 0.0 | 90.87 Neigh | 0.021113 | 0.021113 | 0.021113 | 0.0 | 1.04 Comm | 0.050767 | 0.050767 | 0.050767 | 0.0 | 2.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.05 Other | | 0.1117 | | | 5.51 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 1754665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754665 -12.439997 -12.439997 -6.2436678 1.4918288 -0.093689079 -20.129143 -12.439997 0 1754700 -12.440231 -12.440231 -0.36392717 -0.59539716 -0.77380676 0.2774224 -12.440231 0 1754800 -12.440246 -12.440246 -0.21042351 -0.15442932 -0.3318771 -0.14496411 -12.440246 0 1754900 -12.440247 -12.440247 -0.040098504 -0.079617795 -0.09911915 0.058441434 -12.440247 0 1755000 -12.440247 -12.440247 0.016207353 0.072406121 -0.085503654 0.061719591 -12.440247 0 1755100 -12.440247 -12.440247 -0.051184791 -0.072600302 -0.072778931 -0.0081751398 -12.440247 0 1755200 -12.440247 -12.440247 -0.016575656 -0.010652885 -0.0030272527 -0.036046831 -12.440247 0 1755300 -12.440247 -12.440247 8.7517995e-05 6.5729467e-05 0.0005503148 -0.00035349029 -12.440247 0 1755377 -12.440247 -12.440247 -1.6656161e-06 -3.623311e-06 9.8993491e-08 -1.4725309e-06 -12.440247 0 Loop time of 1.81554 on 1 procs for 712 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4399974138 -12.4402473225 -12.4402473225 Force two-norm initial, final = 0.0675201 2.4223e-07 Force max component initial, final = 0.0662143 4.50694e-08 Final line search alpha, max atom move = 0.5 2.25347e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6777 | 1.6777 | 1.6777 | 0.0 | 92.41 Neigh | 0.024872 | 0.024872 | 0.024872 | 0.0 | 1.37 Comm | 0.034278 | 0.034278 | 0.034278 | 0.0 | 1.89 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.07 Other | | 0.07718 | | | 4.25 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1755377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755377 -12.444669 -12.444669 -7.6779714 1.594536 -0.07968564 -24.548765 -12.444669 0 1755400 -12.444997 -12.444997 -2.5041209 -2.1016858 -4.4763292 -0.93434768 -12.444997 0 1755500 -12.445049 -12.445049 0.0095959391 -0.0093787223 -0.006191434 0.044357974 -12.445049 0 1755600 -12.445049 -12.445049 -0.018709394 -0.022760445 -0.013403261 -0.019964478 -12.445049 0 1755700 -12.445049 -12.445049 0.014062907 0.011341911 0.018411898 0.012434912 -12.445049 0 1755800 -12.445049 -12.445049 0.00010214583 0.00014576579 0.00010044022 6.0231483e-05 -12.445049 0 1755900 -12.445049 -12.445049 -2.5226345e-05 -9.9508273e-06 -4.8290618e-05 -1.7437589e-05 -12.445049 0 1755906 -12.445049 -12.445049 -4.2278159e-05 -4.0384811e-05 -1.9439885e-05 -6.7009782e-05 -12.445049 0 Loop time of 1.57697 on 1 procs for 529 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 = -12.4446693354 -12.4450492193 -12.4450492193 Force two-norm initial, final = 0.0822894 2.65475e-07 Force max component initial, final = 0.0807278 2.20359e-07 Final line search alpha, max atom move = 1 2.20359e-07 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 92.39 Neigh | 0.011271 | 0.011271 | 0.011271 | 0.0 | 0.71 Comm | 0.01548 | 0.01548 | 0.01548 | 0.0 | 0.98 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.09234 | | | 5.86 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755906 -12.450412 -12.450412 -7.8033852 3.3699087 0.12375989 -26.903824 -12.450412 0 1756000 -12.450896 -12.450896 0.11180971 0.20652923 -0.86628253 0.99518242 -12.450896 0 1756100 -12.450908 -12.450908 -0.31062553 -0.56470528 -0.010899964 -0.35627134 -12.450908 0 1756200 -12.45091 -12.45091 -0.36719724 -0.25614226 -0.27423011 -0.57121936 -12.45091 0 1756300 -12.450913 -12.450913 -0.010668593 0.003002607 0.12110045 -0.15610883 -12.450913 0 1756400 -12.450913 -12.450913 0.00067930068 -0.0030894344 0.0079744486 -0.0028471122 -12.450913 0 1756500 -12.450913 -12.450913 5.1639768e-05 -7.8317403e-05 0.00029944742 -6.6210711e-05 -12.450913 0 1756600 -12.450913 -12.450913 0.00010612545 -3.5886436e-06 0.00032169967 2.6532075e-07 -12.450913 0 1756654 -12.450913 -12.450913 5.3386919e-07 -1.8878936e-05 -8.7933939e-06 2.9273938e-05 -12.450913 0 Loop time of 2.33639 on 1 procs for 748 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4504122007 -12.4509126852 -12.4509126852 Force two-norm initial, final = 0.0908454 1.96811e-07 Force max component initial, final = 0.0884391 9.62324e-08 Final line search alpha, max atom move = 0.5 4.81162e-08 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1857 | 2.1857 | 2.1857 | 0.0 | 93.55 Neigh | 0.0071692 | 0.0071692 | 0.0071692 | 0.0 | 0.31 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 1.60 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.1048 | | | 4.49 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1756654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756654 -12.457221 -12.457221 -10.584577 1.2287898 0.042950678 -33.025473 -12.457221 0 1756700 -12.457896 -12.457896 -3.5184979 -1.0074213 -7.8949415 -1.6531309 -12.457896 0 1756800 -12.457941 -12.457941 0.24403032 0.4652648 0.54120005 -0.27437389 -12.457941 0 1756900 -12.457942 -12.457942 0.0048077812 -0.0087910023 0.035549079 -0.012334733 -12.457942 0 1757000 -12.457942 -12.457942 -0.011814698 0.033747165 -0.055374084 -0.013817175 -12.457942 0 1757100 -12.457942 -12.457942 -0.0047400395 -0.0034911199 -0.009232735 -0.0014962637 -12.457942 0 1757200 -12.457942 -12.457942 -0.00022718793 7.2182817e-05 -0.00017699681 -0.00057674979 -12.457942 0 1757300 -12.457942 -12.457942 2.2007644e-05 2.0213401e-05 4.6248656e-05 -4.3912648e-07 -12.457942 0 1757360 -12.457942 -12.457942 -7.6520401e-08 -7.4396698e-08 -8.0896842e-08 -7.4267663e-08 -12.457942 0 Loop time of 2.28367 on 1 procs for 706 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.457221469 -12.4579424252 -12.4579424252 Force two-norm initial, final = 0.110531 9.83474e-09 Force max component initial, final = 0.108519 2.01021e-09 Final line search alpha, max atom move = 0.5 1.0051e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1367 | 2.1367 | 2.1367 | 0.0 | 93.57 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 0.77 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 1.70 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.05 Other | | 0.08923 | | | 3.91 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1757360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757360 -12.465163 -12.465163 -11.977685 0.73529808 0.21658267 -36.884935 -12.465163 0 1757400 -12.466035 -12.466035 0.79869622 1.538702 1.4814753 -0.6240886 -12.466035 0 1757500 -12.466095 -12.466095 -0.017883466 0.005159809 0.023446594 -0.082256802 -12.466095 0 1757600 -12.466096 -12.466096 -0.056808197 -0.091181929 -0.048790638 -0.030452025 -12.466096 0 1757700 -12.466096 -12.466096 -0.010277215 -0.0025116483 -0.019174914 -0.0091450841 -12.466096 0 1757800 -12.466096 -12.466096 0.0091362981 0.026868931 -0.0058138633 0.0063538265 -12.466096 0 1757863 -12.466096 -12.466096 6.9682862e-05 7.1179374e-05 7.1293538e-05 6.6575675e-05 -12.466096 0 Loop time of 1.4073 on 1 procs for 503 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 = -12.4651625105 -12.4660963559 -12.4660963559 Force two-norm initial, final = 0.123387 4.59207e-07 Force max component initial, final = 0.12114 2.34016e-07 Final line search alpha, max atom move = 1 2.34016e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 91.21 Neigh | 0.021415 | 0.021415 | 0.021415 | 0.0 | 1.52 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 2.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.06911 | | | 4.91 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1757863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757863 -12.474381 -12.474381 -13.405866 -0.41847907 0.75707554 -40.556196 -12.474381 0 1757900 -12.475424 -12.475424 -0.36249008 -0.43058555 -0.85311536 0.19623068 -12.475424 0 1758000 -12.475521 -12.475521 -0.12203017 -0.055371769 -0.14160691 -0.16911184 -12.475521 0 1758100 -12.475522 -12.475522 -0.025963391 -0.18960675 0.087925379 0.023791201 -12.475522 0 1758200 -12.475522 -12.475522 0.032340367 0.066962023 0.011457491 0.018601588 -12.475522 0 1758300 -12.475522 -12.475522 0.014178044 0.0090921292 -0.0035819942 0.037023997 -12.475522 0 1758400 -12.475522 -12.475522 0.00026568712 0.0018288269 -0.0014645946 0.00043282903 -12.475522 0 1758500 -12.475522 -12.475522 1.2962202e-05 3.3022629e-05 2.1508769e-06 3.7131011e-06 -12.475522 0 1758584 -12.475522 -12.475522 -4.0527872e-08 9.614907e-06 -5.0954491e-06 -4.6410416e-06 -12.475522 0 Loop time of 1.86443 on 1 procs for 721 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4743807633 -12.4755224007 -12.4755224007 Force two-norm initial, final = 0.135649 6.20787e-08 Force max component initial, final = 0.133116 3.15364e-08 Final line search alpha, max atom move = 0.5 1.57682e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.732 | 1.732 | 1.732 | 0.0 | 92.90 Neigh | 0.031467 | 0.031467 | 0.031467 | 0.0 | 1.69 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 1.89 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.06429 | | | 3.45 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1758584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758584 -12.484698 -12.484698 -13.833144 -0.12903978 1.3223664 -42.692759 -12.484698 0 1758600 -12.485787 -12.485787 -1.624869 -4.1525837 2.8761121 -3.5981354 -12.485787 0 1758700 -12.485966 -12.485966 -0.76201371 -0.34913248 -1.2276869 -0.70922173 -12.485966 0 1758800 -12.485978 -12.485978 0.10905923 -0.39075555 0.019733769 0.69819948 -12.485978 0 1758900 -12.485981 -12.485981 0.21056572 0.29723866 0.58903388 -0.25457539 -12.485981 0 1759000 -12.485983 -12.485983 -0.0051081875 0.00095489865 -0.00097464562 -0.015304816 -12.485983 0 1759100 -12.485983 -12.485983 -0.012095272 -0.016166553 -0.012127778 -0.007991485 -12.485983 0 1759167 -12.485983 -12.485983 2.8904804e-05 -5.1459833e-05 0.00025086057 -0.00011268632 -12.485983 0 Loop time of 1.94605 on 1 procs for 583 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.4846977788 -12.4859825891 -12.4859825891 Force two-norm initial, final = 0.14283 1.11761e-06 Force max component initial, final = 0.14004 8.22407e-07 Final line search alpha, max atom move = 1 8.22407e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 91.59 Neigh | 0.02064 | 0.02064 | 0.02064 | 0.0 | 1.06 Comm | 0.047893 | 0.047893 | 0.047893 | 0.0 | 2.46 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.09405 | | | 4.83 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1759167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759167 -12.495569 -12.495569 -14.962972 -3.2409222 1.8176659 -43.465659 -12.495569 0 1759200 -12.496799 -12.496799 -0.11100659 0.10863556 0.27567187 -0.71732721 -12.496799 0 1759300 -12.49693 -12.49693 0.03961117 0.13896313 -0.057430229 0.037300611 -12.49693 0 1759400 -12.496931 -12.496931 -0.039883667 -0.053941151 -0.059303988 -0.0064058608 -12.496931 0 1759500 -12.496931 -12.496931 0.020560204 0.036175927 0.046158969 -0.020654285 -12.496931 0 1759600 -12.496931 -12.496931 -0.0032103766 -0.0037867802 -0.0013965535 -0.0044477962 -12.496931 0 1759700 -12.496931 -12.496931 -0.0013279788 -0.0010295535 -0.0028286084 -0.00012577458 -12.496931 0 1759800 -12.496931 -12.496931 -3.3721129e-05 -3.457217e-05 -6.968071e-05 3.0894922e-06 -12.496931 0 1759883 -12.496931 -12.496931 4.9778201e-06 7.745263e-06 7.7534699e-06 -5.6527253e-07 -12.496931 0 Loop time of 2.22763 on 1 procs for 716 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.4955694298 -12.4969309327 -12.4969309327 Force two-norm initial, final = 0.145869 4.33256e-08 Force max component initial, final = 0.142488 2.54018e-08 Final line search alpha, max atom move = 0.5 1.27009e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0859 | 2.0859 | 2.0859 | 0.0 | 93.64 Neigh | 0.019555 | 0.019555 | 0.019555 | 0.0 | 0.88 Comm | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.92 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.05 Other | | 0.1004 | | | 4.51 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: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1759883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759883 -12.506345 -12.506345 -14.514387 -5.3053267 3.0928957 -41.330729 -12.506345 0 1759900 -12.507388 -12.507388 -0.16018724 15.071423 -6.2981561 -9.2538282 -12.507388 0 1760000 -12.507592 -12.507592 0.20385023 0.23509072 0.5758797 -0.19941972 -12.507592 0 1760100 -12.507595 -12.507595 0.092946383 0.056210838 0.096159581 0.12646873 -12.507595 0 1760200 -12.507595 -12.507595 -0.034455885 -0.014185714 -0.064068357 -0.025113584 -12.507595 0 1760300 -12.507595 -12.507595 -0.0030159571 -0.0041739622 -0.0024338902 -0.002440019 -12.507595 0 1760400 -12.507595 -12.507595 -0.004098703 -0.0065104969 -0.0015709275 -0.0042146847 -12.507595 0 1760500 -12.507595 -12.507595 -0.00014666195 0.00067119371 -0.00039633282 -0.00071484673 -12.507595 0 1760600 -12.507595 -12.507595 -0.00015810754 -0.00028396364 9.9294767e-06 -0.00020028845 -12.507595 0 1760674 -12.507595 -12.507595 1.4473545e-06 -5.8864806e-06 2.9074686e-06 7.3210755e-06 -12.507595 0 Loop time of 1.76759 on 1 procs for 791 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5063447374 -12.5075954813 -12.5075954813 Force two-norm initial, final = 0.139693 1.05054e-07 Force max component initial, final = 0.135404 2.39874e-08 Final line search alpha, max atom move = 0.5 1.19937e-08 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6575 | 1.6575 | 1.6575 | 0.0 | 93.77 Neigh | 0.024143 | 0.024143 | 0.024143 | 0.0 | 1.37 Comm | 0.02205 | 0.02205 | 0.02205 | 0.0 | 1.25 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.06 Other | | 0.06246 | | | 3.53 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1760674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760674 -12.515931 -12.515931 -12.71796 -7.5707743 4.903238 -35.486345 -12.515931 0 1760700 -12.516794 -12.516794 -0.28386273 -1.5915899 -0.13215747 0.8721592 -12.516794 0 1760800 -12.516884 -12.516884 0.67455542 -1.0840253 1.1096904 1.9980012 -12.516884 0 1760900 -12.516907 -12.516907 0.16031004 0.23234929 -0.39214531 0.64072614 -12.516907 0 1761000 -12.51691 -12.51691 0.1002624 -0.11413801 0.33457903 0.080346189 -12.51691 0 1761100 -12.516912 -12.516912 0.022952496 0.034844769 0.040570161 -0.0065574428 -12.516912 0 1761200 -12.516912 -12.516912 0.0072414948 0.0016816914 0.051531104 -0.031488311 -12.516912 0 1761300 -12.516912 -12.516912 -0.0052322937 0.023281086 -0.0044559271 -0.03452204 -12.516912 0 1761400 -12.516912 -12.516912 -0.0015316129 -0.0010023432 -0.002831939 -0.00076055652 -12.516912 0 1761500 -12.516912 -12.516912 -0.0029220483 0.00012597147 -0.00042147777 -0.0084706385 -12.516912 0 1761600 -12.516912 -12.516912 -0.0063119697 0.0020355497 -0.013678537 -0.0072929214 -12.516912 0 1761700 -12.516912 -12.516912 -0.0016856271 -0.0010592353 -0.0031937223 -0.00080392379 -12.516912 0 1761800 -12.516912 -12.516912 0.0010632763 0.00022945405 0.0016212398 0.001339135 -12.516912 0 1761818 -12.516912 -12.516912 -0.00014840932 -0.00013488941 -0.00012321866 -0.00018711989 -12.516912 0 Loop time of 2.90036 on 1 procs for 1144 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 = -12.5159312358 -12.5169122773 -12.5169122773 Force two-norm initial, final = 0.122328 1.04135e-06 Force max component initial, final = 0.11619 6.12759e-07 Final line search alpha, max atom move = 1 6.12759e-07 Iterations, force evaluations = 1144 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7178 | 2.7178 | 2.7178 | 0.0 | 93.71 Neigh | 0.0266 | 0.0266 | 0.0266 | 0.0 | 0.92 Comm | 0.033832 | 0.033832 | 0.033832 | 0.0 | 1.17 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.06 Other | | 0.1201 | | | 4.14 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1761818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761818 -12.523106 -12.523106 -10.052783 -10.152097 5.8806476 -25.8869 -12.523106 0 1761900 -12.523581 -12.523581 0.72025194 0.43529086 0.90690719 0.81855777 -12.523581 0 1762000 -12.523591 -12.523591 0.073024291 -0.38607616 0.23904301 0.36610603 -12.523591 0 1762100 -12.523593 -12.523593 -0.082523866 0.094644463 -0.30385019 -0.038365877 -12.523593 0 1762200 -12.523594 -12.523594 -0.064547379 -0.04171423 -0.098076517 -0.053851389 -12.523594 0 1762300 -12.523595 -12.523595 -0.047580451 -0.086823677 -0.0056816934 -0.050235984 -12.523595 0 1762400 -12.523595 -12.523595 -0.0052807145 -0.0083432472 -0.001302999 -0.0061958974 -12.523595 0 1762500 -12.523595 -12.523595 -0.0059331024 0.0051463304 -0.014773397 -0.0081722405 -12.523595 0 1762600 -12.523595 -12.523595 -0.0020197992 -0.0026046138 -0.0027894227 -0.00066536094 -12.523595 0 1762700 -12.523595 -12.523595 1.5557818e-05 -0.0002529375 -0.0011070031 0.001406614 -12.523595 0 1762800 -12.523595 -12.523595 2.0960495e-05 1.377433e-05 1.7654224e-05 3.145293e-05 -12.523595 0 1762885 -12.523595 -12.523595 7.9647404e-09 -4.3715483e-08 4.8174868e-08 1.9434837e-08 -12.523595 0 Loop time of 3.82312 on 1 procs for 1067 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5231061803 -12.5235948631 -12.5235948631 Force two-norm initial, final = 0.0947403 3.35612e-09 Force max component initial, final = 0.0847166 8.30924e-10 Final line search alpha, max atom move = 0.5 4.15462e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5622 | 3.5622 | 3.5622 | 0.0 | 93.18 Neigh | 0.020508 | 0.020508 | 0.020508 | 0.0 | 0.54 Comm | 0.088561 | 0.088561 | 0.088561 | 0.0 | 2.32 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.04 Other | | 0.1499 | | | 3.92 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: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762885 -12.526722 -12.526722 -4.6880672 -10.952238 9.4834436 -12.595408 -12.526722 0 1762900 -12.526822 -12.526822 4.7746088 5.5499669 3.4030442 5.3708154 -12.526822 0 1763000 -12.526841 -12.526841 0.030285277 0.068320825 -0.08514975 0.10768476 -12.526841 0 1763100 -12.526841 -12.526841 -0.003614331 -0.0088755032 -0.0029680269 0.0010005371 -12.526841 0 1763200 -12.526841 -12.526841 -0.0061896689 -0.009144022 -0.0072603127 -0.002164672 -12.526841 0 1763300 -12.526841 -12.526841 -0.0005347485 -0.001970904 0.00047659053 -0.00010993199 -12.526841 0 1763400 -12.526841 -12.526841 -1.2107783e-05 -9.4406681e-06 -1.1899896e-05 -1.4982787e-05 -12.526841 0 1763453 -12.526841 -12.526841 2.3559547e-06 1.8566954e-06 1.0098515e-06 4.2013174e-06 -12.526841 0 Loop time of 1.53012 on 1 procs for 568 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 = -12.5267215809 -12.5268413317 -12.5268413317 Force two-norm initial, final = 0.0634248 2.23844e-08 Force max component initial, final = 0.0412051 1.37451e-08 Final line search alpha, max atom move = 1 1.37451e-08 Iterations, force evaluations = 568 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4634 | 1.4634 | 1.4634 | 0.0 | 95.64 Neigh | 0.0058784 | 0.0058784 | 0.0058784 | 0.0 | 0.38 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 0.96 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.04524 | | | 2.96 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1763453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763453 -12.526664 -12.526664 0.26817404 -11.104944 11.2116 0.69786608 -12.526664 0 1763500 -12.526675 -12.526675 8.3036301e-05 -0.0057177278 0.007064677 -0.0010978403 -12.526675 0 1763600 -12.526675 -12.526675 0.00036719621 0.00049676478 0.00042276885 0.00018205501 -12.526675 0 1763700 -12.526675 -12.526675 -3.6310715e-05 1.7113659e-05 -1.753163e-05 -0.00010851417 -12.526675 0 1763800 -12.526675 -12.526675 -2.4516535e-06 -5.5064742e-06 -3.2749009e-06 1.4264146e-06 -12.526675 0 1763829 -12.526675 -12.526675 2.7252924e-07 -2.3507583e-06 4.5441229e-06 -1.3757769e-06 -12.526675 0 Loop time of 1.25867 on 1 procs for 376 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 = -12.5266644093 -12.5266746416 -12.5266746416 Force two-norm initial, final = 0.0516694 1.73835e-08 Force max component initial, final = 0.0366725 1.48597e-08 Final line search alpha, max atom move = 1 1.48597e-08 Iterations, force evaluations = 376 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 2.77 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.03302 | | | 2.62 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:17:50 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 Created orthogonal box = (0 0 0) to (6.92419 3.99768 189.318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.23226 7.99537 9.79229 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 2 1 32 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 -12.281574 -12.281574 349.3666 -27.145939 -27.145939 1102.3917 -12.281574 0 100 -12.476559 -12.476559 -8.4647742 -19.193957 -1.7342303 -4.4661347 -12.476559 0 200 -12.478387 -12.478387 0.61956984 0.82952544 0.32693554 0.70224854 -12.478387 0 300 -12.47884 -12.47884 2.6012543 1.080136 3.3374118 3.3862151 -12.47884 0 400 -12.479065 -12.479065 -0.01242514 -0.031357189 -0.012064203 0.00614597 -12.479065 0 500 -12.479065 -12.479065 -0.007550936 -0.0018934253 -0.025566934 0.0048075511 -12.479065 0 600 -12.479065 -12.479065 -0.04927144 -0.10741706 -0.065898463 0.025501202 -12.479065 0 700 -12.493997 -12.493997 -5.1460738 -2.4029745 -12.959893 -0.075354123 -12.493997 0 800 -12.510317 -12.510317 -3.0624304 -2.5617459 -6.5625048 -0.063040512 -12.510317 0 900 -12.518434 -12.518434 -1.0151405 -1.7066582 -0.3377916 -1.0009717 -12.518434 0 1000 -12.519771 -12.519771 0.016436751 0.22926282 0.17756798 -0.35752055 -12.519771 0 1100 -12.522428 -12.522428 -3.2440998 -1.4725534 -5.793522 -2.4662241 -12.522428 0 1200 -12.523005 -12.523005 -1.2254701 -0.72088812 -1.8051464 -1.1503757 -12.523005 0 1300 -12.523303 -12.523303 -1.1979995 -0.53570246 -0.89956295 -2.1587332 -12.523303 0 1400 -12.523659 -12.523659 0.31412869 0.3555643 1.5714841 -0.98466236 -12.523659 0 1500 -12.523857 -12.523857 -3.0750242 -1.9257262 -7.4888784 0.18953188 -12.523857 0 1600 -12.523947 -12.523947 0.3206746 0.70816195 0.46905256 -0.21519071 -12.523947 0 1700 -12.524193 -12.524193 -0.14193441 -0.10184537 -0.11519757 -0.2087603 -12.524193 0 1800 -12.524206 -12.524206 -0.041024091 -0.032482149 -0.032242798 -0.058347327 -12.524206 0 1900 -12.524212 -12.524212 0.15600485 0.32916904 0.1134497 0.025395819 -12.524212 0 2000 -12.524217 -12.524217 0.3099968 0.0020198032 0.32986777 0.59810284 -12.524217 0 2100 -12.52422 -12.52422 0.086111634 0.2108933 -0.039392954 0.086834558 -12.52422 0 2200 -12.524221 -12.524221 -0.026449401 -0.051884813 0.14788985 -0.17535324 -12.524221 0 2300 -12.524226 -12.524226 0.28211468 0.010223421 0.39124749 0.44487314 -12.524226 0 2400 -12.524229 -12.524229 0.1724535 0.18097283 0.29516334 0.041224326 -12.524229 0 2500 -12.52423 -12.52423 0.0086939422 0.055035168 -0.02025219 -0.0087011512 -12.52423 0 2600 -12.524231 -12.524231 -0.0081580228 -0.070327437 0.10975912 -0.06390575 -12.524231 0 2700 -12.524232 -12.524232 -0.032034169 -0.057242781 -0.070146571 0.031286845 -12.524232 0 2800 -12.524232 -12.524232 0.035011979 -0.014797132 0.18232596 -0.06249289 -12.524232 0 2900 -12.524232 -12.524232 0.012957287 0.013957015 0.032561093 -0.0076462472 -12.524232 0 3000 -12.524232 -12.524232 0.0025097681 0.0031131418 0.00084246053 0.003573702 -12.524232 0 3100 -12.524232 -12.524232 7.8830147e-05 -0.00010887091 -0.00015994132 0.00050530267 -12.524232 0 3173 -12.524232 -12.524232 1.2086881e-07 2.4455641e-06 -2.3462223e-07 -1.8483355e-06 -12.524232 0 Loop time of 9.13591 on 1 procs for 3173 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2815740545 -12.5242318795 -12.5242318795 Force two-norm initial, final = 3.77282 2.33296e-07 Force max component initial, final = 3.60574 3.52203e-08 Final line search alpha, max atom move = 0.5 1.76102e-08 Iterations, force evaluations = 3173 6337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1666 | 8.1666 | 8.1666 | 0.0 | 89.39 Neigh | 0.46914 | 0.46914 | 0.46914 | 0.0 | 5.14 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 1.70 Output | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3441 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 723 Dangerous builds = 451 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -12.28116 -12.28116 345.74995 72.595921 -123.12674 1087.7807 -12.28116 0 3200 -12.466301 -12.466301 -33.563795 47.453621 -109.79431 -38.350701 -12.466301 0 3300 -12.473264 -12.473264 1.076018 0.66601144 2.3678853 0.19415716 -12.473264 0 3400 -12.475492 -12.475492 -0.16868058 -3.9997744 -1.2636793 4.7574119 -12.475492 0 3500 -12.509724 -12.509724 0.92209968 40.651696 -41.245251 3.3598545 -12.509724 0 3600 -12.518936 -12.518936 0.51549224 -4.8530725 5.4583398 0.94120944 -12.518936 0 3700 -12.522419 -12.522419 0.62645755 -0.55391142 1.2385899 1.1946941 -12.522419 0 3800 -12.52499 -12.52499 -2.5368731 -1.9678509 0.20202994 -5.8447982 -12.52499 0 3900 -12.525388 -12.525388 0.35585853 -0.57613245 1.0724562 0.57125181 -12.525388 0 4000 -12.527131 -12.527131 -0.20144496 -1.1673359 -1.431852 1.994853 -12.527131 0 4100 -12.52714 -12.52714 0.080587166 0.51748244 -0.4011054 0.12538446 -12.52714 0 4200 -12.527145 -12.527145 0.14923933 0.30473419 0.24918985 -0.10620604 -12.527145 0 4300 -12.527147 -12.527147 -0.18202818 -0.092631648 -0.30653981 -0.14691309 -12.527147 0 4400 -12.527148 -12.527148 -0.060040715 -0.072720747 0.14850401 -0.25590541 -12.527148 0 4500 -12.527149 -12.527149 0.084209261 0.045242118 0.22211547 -0.014729799 -12.527149 0 4600 -12.52715 -12.52715 -0.13718061 -0.31823016 0.026942281 -0.12025396 -12.52715 0 4700 -12.527151 -12.527151 0.015134796 0.017635016 0.050237468 -0.022468096 -12.527151 0 4800 -12.527151 -12.527151 0.0095465295 0.026951244 0.014046168 -0.012357824 -12.527151 0 4900 -12.527151 -12.527151 -0.00081079701 0.0033074283 -0.0055197731 -0.00022004627 -12.527151 0 5000 -12.527151 -12.527151 -0.00028452754 0.0010308591 0.000755448 -0.0026398898 -12.527151 0 5100 -12.527151 -12.527151 0.0060894256 0.012475542 0.010767686 -0.0049749511 -12.527151 0 5200 -12.527151 -12.527151 0.0030603876 0.0031300347 0.0035395547 0.0025115735 -12.527151 0 5300 -12.527151 -12.527151 -0.0021750392 -8.2334981e-05 -0.0030349623 -0.0034078204 -12.527151 0 5400 -12.527151 -12.527151 -3.7937481e-05 0.0011179941 -0.00071941686 -0.00051238967 -12.527151 0 5438 -12.527151 -12.527151 0.0005983024 0.00041061855 0.00020799291 0.0011762957 -12.527151 0 Loop time of 7.2394 on 1 procs for 2265 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.2811601366 -12.5271506382 -12.5271506382 Force two-norm initial, final = 3.74843 4.3976e-06 Force max component initial, final = 3.55846 3.84803e-06 Final line search alpha, max atom move = 1 3.84803e-06 Iterations, force evaluations = 2265 4523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5029 | 6.5029 | 6.5029 | 0.0 | 89.83 Neigh | 0.30787 | 0.30787 | 0.30787 | 0.0 | 4.25 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.78 Output | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2991 | | | 4.13 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 505 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -12.527109 -12.527109 0.063259826 -1.8253052 1.8480838 0.16700089 -12.527109 0 5500 -12.527109 -12.527109 0.0065355959 0.0063927075 0.0060545646 0.0071595155 -12.527109 0 5600 -12.527109 -12.527109 -0.00060193809 -0.00045018243 -0.00068365371 -0.00067197813 -12.527109 0 5635 -12.527109 -12.527109 -9.6447635e-05 -3.3804544e-05 -0.00021355291 -4.1985445e-05 -12.527109 0 Loop time of 0.452084 on 1 procs for 197 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 = -12.5271088683 -12.5271091562 -12.5271091562 Force two-norm initial, final = 0.00851459 1.05653e-06 Force max component initial, final = 0.00604489 6.98479e-07 Final line search alpha, max atom move = 1 6.98479e-07 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42801 | 0.42801 | 0.42801 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056636 | 0.0056636 | 0.0056636 | 0.0 | 1.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.07 Other | | 0.01804 | | | 3.99 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 5635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5635 -12.526987 -12.526987 0.18294442 -1.8033239 1.868247 0.48391011 -12.526987 0 5700 -12.526988 -12.526988 0.0025918942 -0.0084695623 0.015152846 0.0010923986 -12.526988 0 5800 -12.526988 -12.526988 0.00015636862 -0.0033099135 0.00092935749 0.0028496619 -12.526988 0 5900 -12.526988 -12.526988 0.00030567095 4.8964328e-05 0.0004454029 0.00042264563 -12.526988 0 6000 -12.526988 -12.526988 2.5636226e-05 4.4605498e-07 6.7438048e-06 6.9718817e-05 -12.526988 0 6034 -12.526988 -12.526988 4.2621982e-05 6.5134906e-05 3.9910461e-05 2.2820579e-05 -12.526988 0 Loop time of 1.19246 on 1 procs for 399 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 = -12.5269871532 -12.5269875792 -12.5269875792 Force two-norm initial, final = 0.00864623 3.28725e-07 Force max component initial, final = 0.00611085 2.13061e-07 Final line search alpha, max atom move = 1 2.13061e-07 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 0.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.05 Other | | 0.05918 | | | 4.96 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 6034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6034 -12.52679 -12.52679 0.29697378 -1.7772541 1.8840169 0.78415857 -12.52679 0 6100 -12.52679 -12.52679 0.0074426277 -0.017122845 0.017523842 0.021926886 -12.52679 0 6200 -12.52679 -12.52679 0.0082528785 0.033634336 -0.019165757 0.010290056 -12.52679 0 6300 -12.52679 -12.52679 0.0015433482 -0.00060000917 0.0045561799 0.00067387402 -12.52679 0 6399 -12.52679 -12.52679 -0.00041179911 -0.00038792206 -0.00063126901 -0.00021620627 -12.52679 0 Loop time of 1.42716 on 1 procs for 365 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 = -12.5267897762 -12.5267904555 -12.5267904555 Force two-norm initial, final = 0.00886885 2.93826e-06 Force max component initial, final = 0.00616247 2.06476e-06 Final line search alpha, max atom move = 1 2.06476e-06 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092797 | 0.0092797 | 0.0092797 | 0.0 | 0.65 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.03 Other | | 0.0889 | | | 6.23 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 6399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6399 -12.526522 -12.526522 0.40344939 -1.7485379 1.8937959 1.0650902 -12.526522 0 6400 -12.526522 -12.526522 -0.49979727 -0.53518656 -0.33146109 -0.63274416 -12.526522 0 6500 -12.526523 -12.526523 -0.015759992 -0.057209853 0.02475873 -0.014828853 -12.526523 0 6600 -12.526523 -12.526523 -0.0044703445 -0.010092234 0.0009813794 -0.0043001785 -12.526523 0 6700 -12.526523 -12.526523 -0.0036302318 -0.0044755165 -0.0014075968 -0.0050075819 -12.526523 0 6800 -12.526523 -12.526523 0.00042655541 0.0010052821 -0.00022731065 0.0005016948 -12.526523 0 6900 -12.526523 -12.526523 1.8622229e-05 6.6648144e-05 -8.6476023e-05 7.5694565e-05 -12.526523 0 7000 -12.526523 -12.526523 2.0553316e-05 -2.2041148e-05 6.165586e-05 2.2045238e-05 -12.526523 0 7100 -12.526523 -12.526523 3.0021971e-07 1.1757834e-09 7.7109209e-08 8.2237413e-07 -12.526523 0 7200 -12.526523 -12.526523 1.7246625e-06 2.3220321e-06 -1.729759e-07 3.0249313e-06 -12.526523 0 7300 -12.526523 -12.526523 -3.4230365e-08 2.3151412e-07 3.8352107e-07 -7.1772629e-07 -12.526523 0 7342 -12.526523 -12.526523 1.682462e-07 2.3779782e-07 1.8177756e-07 8.5163206e-08 -12.526523 0 Loop time of 3.47836 on 1 procs for 943 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 = -12.5265216066 -12.5265226288 -12.5265226288 Force two-norm initial, final = 0.00915357 1.0698e-09 Force max component initial, final = 0.00619451 7.7787e-10 Final line search alpha, max atom move = 1 7.7787e-10 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2255 | 3.2255 | 3.2255 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055501 | 0.055501 | 0.055501 | 0.0 | 1.60 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.04 Other | | 0.1956 | | | 5.62 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: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 7342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7342 -12.526188 -12.526188 0.5034796 -1.7161799 1.8999232 1.3266954 -12.526188 0 7400 -12.526189 -12.526189 -0.0013069716 0.012021394 -0.019328174 0.0033858656 -12.526189 0 7500 -12.526189 -12.526189 0.027742477 0.039497243 0.031223567 0.012506619 -12.526189 0 7600 -12.526189 -12.526189 0.0077076685 0.0094717664 0.010703527 0.0029477121 -12.526189 0 7700 -12.526189 -12.526189 -0.00032409334 -0.0025086146 -0.0045120143 0.0060483488 -12.526189 0 7800 -12.526189 -12.526189 -0.0011461267 -0.00066028435 -0.0010567655 -0.0017213303 -12.526189 0 7900 -12.526189 -12.526189 -6.2778145e-05 -0.00014479177 -0.00010802383 6.4481166e-05 -12.526189 0 8000 -12.526189 -12.526189 2.6776283e-05 -8.6514934e-07 1.5436809e-05 6.5757188e-05 -12.526189 0 8051 -12.526189 -12.526189 6.0891797e-07 -1.0274629e-05 8.4699267e-07 1.1254391e-05 -12.526189 0 Loop time of 2.16717 on 1 procs for 709 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 = -12.5261877241 -12.5261891599 -12.5261891599 Force two-norm initial, final = 0.00947871 6.59099e-08 Force max component initial, final = 0.00621463 3.68128e-08 Final line search alpha, max atom move = 1 3.68128e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0523 | 2.0523 | 2.0523 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034836 | 0.034836 | 0.034836 | 0.0 | 1.61 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.07878 | | | 3.63 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 8051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8051 -12.525798 -12.525798 0.93315564 -0.77881642 1.9005549 1.6777284 -12.525798 0 8100 -12.5258 -12.5258 -0.00047210742 -0.058997384 0.054968564 0.0026124981 -12.5258 0 8200 -12.5258 -12.5258 -0.00066434258 0.004057246 -0.040510986 0.034460712 -12.5258 0 8300 -12.5258 -12.5258 0.012796241 0.03258158 0.0072552335 -0.001448092 -12.5258 0 8400 -12.5258 -12.5258 -9.4540283e-05 -0.0047835886 0.011937909 -0.007437941 -12.5258 0 8495 -12.5258 -12.5258 0.00020144947 0.00018303852 -0.00092915624 0.0013504661 -12.5258 0 Loop time of 0.933656 on 1 procs for 444 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5257975869 -12.5257996133 -12.5257996133 Force two-norm initial, final = 0.00875562 5.42039e-06 Force max component initial, final = 0.00621679 4.41745e-06 Final line search alpha, max atom move = 1 4.41745e-06 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88636 | 0.88636 | 0.88636 | 0.0 | 94.93 Neigh | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.11 Comm | 0.011282 | 0.011282 | 0.011282 | 0.0 | 1.21 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.03426 | | | 3.67 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: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 8495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8495 -12.525356 -12.525356 0.675493 -1.6551696 1.8944407 1.7872079 -12.525356 0 8500 -12.525357 -12.525357 0.010433166 -1.0147916 2.1467933 -1.1007022 -12.525357 0 8600 -12.525358 -12.525358 -0.0018857761 -0.0013793824 -0.0011900137 -0.0030879321 -12.525358 0 8700 -12.525358 -12.525358 0.0011705286 0.00090286871 0.0015424726 0.0010662443 -12.525358 0 8800 -12.525358 -12.525358 -0.00011799293 -0.00013021336 -9.0969655e-05 -0.00013279577 -12.525358 0 8865 -12.525358 -12.525358 -6.0175849e-08 7.6217897e-07 -4.1577641e-06 3.2150576e-06 -12.525358 0 Loop time of 1.0554 on 1 procs for 370 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5253555343 -12.5253579065 -12.5253579065 Force two-norm initial, final = 0.0101727 2.97115e-08 Force max component initial, final = 0.00619697 1.36004e-08 Final line search alpha, max atom move = 0.5 6.8002e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 96.31 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.07 Comm | 0.0091517 | 0.0091517 | 0.0091517 | 0.0 | 0.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.05 Other | | 0.02854 | | | 2.70 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 8865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8865 -12.524863 -12.524863 0.75186452 -1.6168703 1.8868389 1.985625 -12.524863 0 8900 -12.524866 -12.524866 0.024668575 0.011337718 0.13894641 -0.0762784 -12.524866 0 9000 -12.524866 -12.524866 0.0058703937 0.0061822251 0.0045560408 0.0068729151 -12.524866 0 9100 -12.524866 -12.524866 0.00067925326 0.00073077274 0.0032558182 -0.0019488311 -12.524866 0 9200 -12.524866 -12.524866 -0.00098070636 -0.0017712796 -0.00044354443 -0.00072729504 -12.524866 0 9300 -12.524866 -12.524866 -0.00065302738 5.668005e-05 9.9714351e-05 -0.0021154765 -12.524866 0 9333 -12.524866 -12.524866 -4.2695128e-05 -5.8429971e-05 -4.5757e-05 -2.3898414e-05 -12.524866 0 Loop time of 1.56755 on 1 procs for 468 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 = -12.524863389 -12.5248662501 -12.5248662501 Force two-norm initial, final = 0.0104987 3.46144e-07 Force max component initial, final = 0.00649538 1.91149e-07 Final line search alpha, max atom move = 1 1.91149e-07 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 96.66 Neigh | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.05 Other | | 0.03775 | | | 2.41 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 9333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9333 -12.524327 -12.524327 0.82064352 -1.5769599 1.874005 2.1648854 -12.524327 0 9400 -12.52433 -12.52433 -0.059798055 -0.11716955 -0.045460779 -0.016763839 -12.52433 0 9500 -12.52433 -12.52433 0.00061992377 -0.0022984418 -0.0025591721 0.0067173853 -12.52433 0 9600 -12.52433 -12.52433 0.0053113105 0.0060214912 0.0017933735 0.0081190668 -12.52433 0 9700 -12.52433 -12.52433 -0.0013581986 -0.00019799222 -0.0021831635 -0.0016934399 -12.52433 0 9795 -12.52433 -12.52433 -8.9659923e-08 1.08996e-06 -9.4497717e-07 -4.1396256e-07 -12.52433 0 Loop time of 1.23354 on 1 procs for 462 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5243265472 -12.5243298871 -12.5243298871 Force two-norm initial, final = 0.0108017 1.77803e-07 Force max component initial, final = 0.00708195 4.27025e-08 Final line search alpha, max atom move = 0.5 2.13512e-08 Iterations, force evaluations = 462 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 93.00 Neigh | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.07 Comm | 0.028866 | 0.028866 | 0.028866 | 0.0 | 2.34 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.05564 | | | 4.51 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 9795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9795 -12.52375 -12.52375 0.88185608 -1.5357298 1.8572444 2.3240537 -12.52375 0 9800 -12.523752 -12.523752 -0.42253724 -1.6678159 2.1192982 -1.7190941 -12.523752 0 9900 -12.523754 -12.523754 -0.019755564 -0.018496491 -0.0038495788 -0.036920624 -12.523754 0 10000 -12.523754 -12.523754 0.001015233 -0.014150991 -0.0067692404 0.02396593 -12.523754 0 10100 -12.523754 -12.523754 0.0042241162 0.0070191373 0.0025111839 0.0031420273 -12.523754 0 10200 -12.523754 -12.523754 -0.00037235934 -0.0052837673 -0.0037735856 0.0079402748 -12.523754 0 10300 -12.523754 -12.523754 0.0013462973 0.0036783701 0.0017013813 -0.0013408595 -12.523754 0 10370 -12.523754 -12.523754 -4.0086109e-05 -8.6145642e-05 -8.4663714e-05 5.055103e-05 -12.523754 0 Loop time of 1.72149 on 1 procs for 575 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 = -12.523750171 -12.5237539684 -12.5237539684 Force two-norm initial, final = 0.0110741 4.67658e-07 Force max component initial, final = 0.00760283 2.81833e-07 Final line search alpha, max atom move = 1 2.81833e-07 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.625 | 1.625 | 1.625 | 0.0 | 94.40 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.04 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 1.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.06592 | | | 3.83 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 10370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10370 -12.523139 -12.523139 0.93548803 -1.4936916 1.836588 2.4635677 -12.523139 0 10400 -12.523143 -12.523143 -0.14429443 -0.26268361 -0.24286928 0.072669611 -12.523143 0 10500 -12.523144 -12.523144 -0.022973374 -0.013783121 -0.011284609 -0.043852392 -12.523144 0 10600 -12.523144 -12.523144 -0.015474732 -0.021865583 -0.024986118 0.00042750468 -12.523144 0 10700 -12.523144 -12.523144 -0.0010461923 -0.0010209266 0.00020357715 -0.0023212275 -12.523144 0 10800 -12.523144 -12.523144 6.4959821e-06 -2.5252551e-05 1.932047e-05 2.5420027e-05 -12.523144 0 10900 -12.523144 -12.523144 -4.7994081e-08 -5.224293e-09 -1.1938786e-08 -1.2681916e-07 -12.523144 0 11000 -12.523144 -12.523144 1.5954657e-09 2.2482928e-09 3.4811651e-10 2.1899878e-09 -12.523144 0 11058 -12.523144 -12.523144 1.2965096e-10 9.154486e-11 5.9119412e-11 2.3828859e-10 -12.523144 0 Loop time of 1.9957 on 1 procs for 688 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 = -12.5231392927 -12.5231435115 -12.5231435115 Force two-norm initial, final = 0.0113109 8.69132e-13 Force max component initial, final = 0.00805945 7.79543e-13 Final line search alpha, max atom move = 1 7.79543e-13 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8697 | 1.8697 | 1.8697 | 0.0 | 93.69 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.03 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 0.97 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.05 Other | | 0.1049 | | | 5.26 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 11058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11058 -12.522499 -12.522499 0.9819196 -1.450768 1.8126144 2.5839124 -12.522499 0 11100 -12.522503 -12.522503 -0.059421753 0.10265491 -0.2931894 0.012269235 -12.522503 0 11200 -12.522503 -12.522503 -0.015139885 -0.044050889 0.025831013 -0.027199779 -12.522503 0 11300 -12.522503 -12.522503 -0.0057243111 0.00050739551 -0.011790845 -0.0058894841 -12.522503 0 11400 -12.522503 -12.522503 -0.0017274021 -0.0089660402 0.011211782 -0.0074279484 -12.522503 0 11500 -12.522503 -12.522503 -0.00020542282 -0.0015355239 0.0006119106 0.00030734487 -12.522503 0 11534 -12.522503 -12.522503 0.00023403359 0.00067538858 -0.00083952135 0.00086623353 -12.522503 0 Loop time of 1.31892 on 1 procs for 476 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 = -12.5224987675 -12.5225033677 -12.5225033677 Force two-norm initial, final = 0.0115087 4.90548e-06 Force max component initial, final = 0.0084534 2.8339e-06 Final line search alpha, max atom move = 1 2.8339e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 92.86 Neigh | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.13 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 1.02 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.07817 | | | 5.93 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 11534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11534 -12.521833 -12.521833 1.0215137 -1.4067423 1.7844919 2.6867916 -12.521833 0 11600 -12.521838 -12.521838 -0.043099659 -0.13383291 -0.12858405 0.13311798 -12.521838 0 11700 -12.521838 -12.521838 0.0091034616 0.0014795093 0.013297227 0.012533648 -12.521838 0 11800 -12.521838 -12.521838 -0.0008664488 0.0011239054 0.000908145 -0.0046313968 -12.521838 0 11900 -12.521838 -12.521838 0.005026983 0.0063633243 0.0056011405 0.0031164843 -12.521838 0 12000 -12.521838 -12.521838 4.0685734e-05 0.00024620803 0.00021951941 -0.00034367023 -12.521838 0 12100 -12.521838 -12.521838 -1.2606544e-05 4.0585647e-07 -2.2463484e-06 -3.597914e-05 -12.521838 0 12130 -12.521838 -12.521838 -1.0202224e-06 -2.2607841e-07 -1.217438e-07 -2.712845e-06 -12.521838 0 Loop time of 1.38406 on 1 procs for 596 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 = -12.5218332627 -12.521838196 -12.521838196 Force two-norm initial, final = 0.0116657 1.13129e-08 Force max component initial, final = 0.00879024 8.8754e-09 Final line search alpha, max atom move = 1 8.8754e-09 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2977 | 1.2977 | 1.2977 | 0.0 | 93.76 Neigh | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.12 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 1.20 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.07 Other | | 0.0669 | | | 4.83 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 12130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12130 -12.521147 -12.521147 1.0538953 -1.3637379 1.7550944 2.7703295 -12.521147 0 12200 -12.521152 -12.521152 -0.0028120924 -0.0097449642 0.0070649358 -0.0057562487 -12.521152 0 12300 -12.521152 -12.521152 -0.00072591947 0.0035878065 -0.003145434 -0.0026201308 -12.521152 0 12400 -12.521152 -12.521152 0.0010295008 0.00084862103 0.00076787663 0.0014720049 -12.521152 0 12485 -12.521152 -12.521152 1.6667643e-08 -6.5497021e-08 1.7599048e-07 -6.0490526e-08 -12.521152 0 Loop time of 0.957461 on 1 procs for 355 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.521147228 -12.5211524421 -12.5211524421 Force two-norm initial, final = 0.0117817 3.7208e-08 Force max component initial, final = 0.00906384 8.22153e-09 Final line search alpha, max atom move = 0.5 4.11076e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88052 | 0.88052 | 0.88052 | 0.0 | 91.96 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.21 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 2.73 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.06 Other | | 0.04811 | | | 5.02 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 12485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12485 -12.520445 -12.520445 1.080079 -1.3198868 1.7221669 2.8379569 -12.520445 0 12500 -12.520449 -12.520449 0.026534141 -0.0074931699 0.10621265 -0.019117052 -12.520449 0 12600 -12.52045 -12.52045 0.0068327351 0.003092574 0.011913422 0.0054922091 -12.52045 0 12700 -12.52045 -12.52045 -0.015458227 -0.022325609 -0.0023339551 -0.021715118 -12.52045 0 12800 -12.52045 -12.52045 0.00077216568 0.00058545154 0.0013939138 0.0003371317 -12.52045 0 12900 -12.52045 -12.52045 -0.00017324752 -0.00037799977 1.6086481e-05 -0.00015782928 -12.52045 0 12948 -12.52045 -12.52045 -1.4375352e-05 -2.4192886e-05 1.8294302e-06 -2.07626e-05 -12.52045 0 Loop time of 1.39129 on 1 procs for 463 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 = -12.5204448851 -12.5204503257 -12.5204503257 Force two-norm initial, final = 0.0118562 1.14089e-07 Force max component initial, final = 0.00928541 7.91612e-08 Final line search alpha, max atom move = 1 7.91612e-08 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 94.01 Neigh | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.12 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 1.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.05 Other | | 0.05554 | | | 3.99 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 12948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12948 -12.51973 -12.51973 1.10014 -1.2760253 1.6868045 2.8896409 -12.51973 0 13000 -12.519736 -12.519736 -0.0082198324 0.0074809038 0.0049975784 -0.037137979 -12.519736 0 13100 -12.519736 -12.519736 -0.0016905178 -0.0021296726 0.0043085734 -0.0072504542 -12.519736 0 13200 -12.519736 -12.519736 0.00046774587 6.8907279e-05 0.0016003636 -0.00026603328 -12.519736 0 13300 -12.519736 -12.519736 5.9803052e-05 0.00022547849 0.00012390166 -0.00016997099 -12.519736 0 13400 -12.519736 -12.519736 1.2944471e-05 1.4637826e-05 -4.2267474e-06 2.8422336e-05 -12.519736 0 13458 -12.519736 -12.519736 -7.6697287e-06 1.2594644e-05 2.4780158e-06 -3.8081846e-05 -12.519736 0 Loop time of 1.94018 on 1 procs for 510 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 = -12.5197302194 -12.5197358314 -12.5197358314 Force two-norm initial, final = 0.0118901 1.31604e-07 Force max component initial, final = 0.00945484 1.24602e-07 Final line search alpha, max atom move = 1 1.24602e-07 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8633 | 1.8633 | 1.8633 | 0.0 | 96.04 Neigh | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 0.13 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 0.74 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.05906 | | | 3.04 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13458 -12.519007 -12.519007 1.1144514 -1.2321846 1.6492489 2.9262899 -12.519007 0 13500 -12.519012 -12.519012 0.023422721 0.028343272 2.129774e-05 0.041903592 -12.519012 0 13600 -12.519013 -12.519013 -0.0011448057 -0.038373473 0.04057894 -0.0056398838 -12.519013 0 13700 -12.519013 -12.519013 0.0072389358 0.02359367 -0.0081924934 0.0063156308 -12.519013 0 13800 -12.519013 -12.519013 0.0099098406 0.0013135058 0.021662924 0.0067530919 -12.519013 0 13898 -12.519013 -12.519013 -0.0013578656 -0.001096845 -0.00028051802 -0.0026962338 -12.519013 0 Loop time of 1.12834 on 1 procs for 440 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 = -12.5190069752 -12.5190127039 -12.5190127039 Force two-norm initial, final = 0.0118845 9.71504e-06 Force max component initial, final = 0.00957509 8.82224e-06 Final line search alpha, max atom move = 1 8.82224e-06 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 91.25 Neigh | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.21 Comm | 0.028507 | 0.028507 | 0.028507 | 0.0 | 2.53 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.06718 | | | 5.95 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13898 -12.518279 -12.518279 1.1219757 -1.1896692 1.609449 2.9461472 -12.518279 0 13900 -12.518279 -12.518279 -0.062391487 0.22133053 0.022938763 -0.43144375 -12.518279 0 14000 -12.518284 -12.518284 -0.0022505063 0.00056306341 0.0031830105 -0.010497593 -12.518284 0 14100 -12.518284 -12.518284 -0.029048422 -0.031538167 -0.024255402 -0.031351696 -12.518284 0 14200 -12.518284 -12.518284 -0.0011652551 -0.0016398778 -0.0046322165 0.0027763291 -12.518284 0 14300 -12.518284 -12.518284 -0.00018858577 0.00034600844 -0.00023883338 -0.00067293237 -12.518284 0 14380 -12.518284 -12.518284 0.00027606587 0.00024130795 0.0002462875 0.00034060216 -12.518284 0 Loop time of 1.77028 on 1 procs for 482 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 = -12.5182786556 -12.5182844481 -12.5182844481 Force two-norm initial, final = 0.0118347 1.59995e-06 Force max component initial, final = 0.00964041 1.11451e-06 Final line search alpha, max atom move = 1 1.11451e-06 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 93.87 Neigh | 0.018737 | 0.018737 | 0.018737 | 0.0 | 1.06 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 1.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.05832 | | | 3.29 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14380 -12.517549 -12.517549 1.1273984 -1.1449728 1.5687247 2.9584432 -12.517549 0 14400 -12.517554 -12.517554 0.017735007 -0.022187902 -0.047460695 0.12285362 -12.517554 0 14500 -12.517554 -12.517554 -0.00031441403 0.00057407449 -0.0029713345 0.001454018 -12.517554 0 14600 -12.517554 -12.517554 0.0036209447 0.007494419 0.0060396326 -0.0026712174 -12.517554 0 14700 -12.517554 -12.517554 -3.361911e-06 -1.6535265e-05 4.4103315e-06 2.0392003e-06 -12.517554 0 14785 -12.517554 -12.517554 -7.1357129e-06 -3.2280108e-06 -1.0966558e-05 -7.2125701e-06 -12.517554 0 Loop time of 1.49506 on 1 procs for 405 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 = -12.5175485222 -12.5175543306 -12.5175543306 Force two-norm initial, final = 0.0117627 4.8262e-08 Force max component initial, final = 0.00968099 3.58868e-08 Final line search alpha, max atom move = 1 3.58868e-08 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 91.76 Neigh | 0.0022368 | 0.0022368 | 0.0022368 | 0.0 | 0.15 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 1.67 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.09525 | | | 6.37 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14785 -12.51682 -12.51682 1.1261464 -1.1021828 1.5256741 2.9549478 -12.51682 0 14800 -12.516824 -12.516824 0.039025818 0.029568052 0.098013847 -0.010504446 -12.516824 0 14900 -12.516825 -12.516825 0.049485825 0.073737453 0.015411866 0.059308157 -12.516825 0 15000 -12.516825 -12.516825 0.040323454 0.048131992 0.052081068 0.020757303 -12.516825 0 15100 -12.516825 -12.516825 -0.010448416 0.0023370161 -0.023521351 -0.010160914 -12.516825 0 15200 -12.516825 -12.516825 -0.0038637403 -0.0033877539 -0.00057914362 -0.0076243233 -12.516825 0 15300 -12.516825 -12.516825 0.0049387038 0.0055409783 0.0034194078 0.0058557254 -12.516825 0 15400 -12.516825 -12.516825 -0.0016561131 -0.0013220002 -0.0034164822 -0.00022985684 -12.516825 0 15491 -12.516825 -12.516825 -1.1121936e-08 2.1372071e-07 -9.2296927e-07 6.7588275e-07 -12.516825 0 Loop time of 2.1348 on 1 procs for 706 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5168196115 -12.5168253863 -12.5168253863 Force two-norm initial, final = 0.0116479 6.00221e-08 Force max component initial, final = 0.0096699 1.1981e-08 Final line search alpha, max atom move = 0.5 5.99049e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9706 | 1.9706 | 1.9706 | 0.0 | 92.31 Neigh | 0.0025923 | 0.0025923 | 0.0025923 | 0.0 | 0.12 Comm | 0.068713 | 0.068713 | 0.068713 | 0.0 | 3.22 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.05 Other | | 0.09162 | | | 4.29 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15491 -12.516095 -12.516095 1.1207604 -1.0595286 1.4815474 2.9402622 -12.516095 0 15500 -12.516099 -12.516099 0.099037961 0.19492449 0.18884878 -0.086659395 -12.516099 0 15600 -12.5161 -12.5161 0.018167127 -0.15121435 0.16796486 0.037750877 -12.5161 0 15700 -12.5161 -12.5161 0.016530244 0.020547941 0.06407335 -0.035030559 -12.5161 0 15800 -12.5161 -12.5161 0.00053878864 0.020697991 -0.017605327 -0.0014762984 -12.5161 0 15900 -12.5161 -12.5161 3.4880453e-05 -4.0114841e-05 0.0011876394 -0.0010428832 -12.5161 0 16000 -12.5161 -12.5161 -0.00013187061 -0.00029155783 -0.0001840734 8.0019415e-05 -12.5161 0 16060 -12.5161 -12.5161 -0.0001226926 -0.00014923403 -5.9765129e-05 -0.00015907864 -12.5161 0 Loop time of 2.15195 on 1 procs for 569 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.516094725 -12.5161004242 -12.5161004242 Force two-norm initial, final = 0.011502 7.60067e-07 Force max component initial, final = 0.00962219 5.20591e-07 Final line search alpha, max atom move = 1 5.20591e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0353 | 2.0353 | 2.0353 | 0.0 | 94.58 Neigh | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.10 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.83 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.05 Other | | 0.09537 | | | 4.43 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 16060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16060 -12.515376 -12.515376 1.1111357 -1.0174505 1.4361806 2.914677 -12.515376 0 16100 -12.515382 -12.515382 -0.054057653 -0.12307099 -0.17671185 0.13760988 -12.515382 0 16200 -12.515382 -12.515382 -0.012217493 0.030357776 -0.025043751 -0.041966505 -12.515382 0 16300 -12.515382 -12.515382 0.017758199 0.015064516 0.029496311 0.0087137714 -12.515382 0 16400 -12.515382 -12.515382 -0.0031976956 -0.0045888529 0.0039483378 -0.0089525716 -12.515382 0 16500 -12.515382 -12.515382 -0.0026145029 0.0038869692 -0.0064129718 -0.005317506 -12.515382 0 16577 -12.515382 -12.515382 -0.00017726699 1.8780321e-05 -0.00030649102 -0.00024409028 -12.515382 0 Loop time of 1.62312 on 1 procs for 517 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5153764528 -12.515382037 -12.515382037 Force two-norm initial, final = 0.0113254 1.35452e-06 Force max component initial, final = 0.00953881 1.00307e-06 Final line search alpha, max atom move = 1 1.00307e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 96.47 Neigh | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.11 Comm | 0.013619 | 0.013619 | 0.013619 | 0.0 | 0.84 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.04098 | | | 2.52 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 16577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16577 -12.514667 -12.514667 1.0977734 -0.97550776 1.3896124 2.8792155 -12.514667 0 16600 -12.514672 -12.514672 -0.05367132 -0.26751338 0.018094225 0.088405198 -12.514672 0 16700 -12.514672 -12.514672 0.071752465 0.0471315 0.077119193 0.091006701 -12.514672 0 16800 -12.514673 -12.514673 -0.0069651045 -0.03200885 0.030624196 -0.019510659 -12.514673 0 16900 -12.514673 -12.514673 -0.017884621 -0.0019508467 0.0044602065 -0.056163223 -12.514673 0 17000 -12.514673 -12.514673 -0.0010669852 -0.0024627902 0.00072489001 -0.0014630554 -12.514673 0 17100 -12.514673 -12.514673 -0.0012126676 -0.0016119927 -0.0021208085 9.4798383e-05 -12.514673 0 17200 -12.514673 -12.514673 0.00063145028 -0.00036219811 0.0021487639 0.00010778502 -12.514673 0 17300 -12.514673 -12.514673 -0.00061806474 -0.00091405384 -0.00025704841 -0.00068309196 -12.514673 0 17400 -12.514673 -12.514673 -5.4145452e-07 -2.2914184e-06 1.4112341e-06 -7.4417929e-07 -12.514673 0 17407 -12.514673 -12.514673 1.5502517e-06 9.3752519e-07 2.9459068e-06 7.6732325e-07 -12.514673 0 Loop time of 1.94556 on 1 procs for 830 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5146671777 -12.5146726104 -12.5146726104 Force two-norm initial, final = 0.0111202 1.08538e-08 Force max component initial, final = 0.0094231 9.64158e-09 Final line search alpha, max atom move = 1 9.64158e-09 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8533 | 1.8533 | 1.8533 | 0.0 | 95.26 Neigh | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.08 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 1.13 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.06 Other | | 0.0672 | | | 3.45 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 17407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17407 -12.513969 -12.513969 1.0811364 -0.93423204 1.3427418 2.8348993 -12.513969 0 17500 -12.513974 -12.513974 -0.18554264 -0.2212586 -0.22670447 -0.10866485 -12.513974 0 17600 -12.513974 -12.513974 0.057145809 0.038229496 0.11744009 0.015767847 -12.513974 0 17700 -12.513974 -12.513974 -0.022717323 -0.026257674 -0.017914576 -0.023979717 -12.513974 0 17800 -12.513974 -12.513974 -0.0039255819 -0.010914496 -0.00062024115 -0.00024200878 -12.513974 0 17900 -12.513974 -12.513974 0.0021567856 0.0062919293 9.5502826e-05 8.2924795e-05 -12.513974 0 18000 -12.513974 -12.513974 0.0015499545 0.0020803125 0.00060262833 0.0019669225 -12.513974 0 18100 -12.513974 -12.513974 2.9443868e-06 -5.9784765e-06 2.2076275e-05 -7.264638e-06 -12.513974 0 18113 -12.513974 -12.513974 -5.0452755e-09 -1.6683618e-06 1.5223964e-06 1.3082959e-07 -12.513974 0 Loop time of 2.20366 on 1 procs for 706 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5139690806 -12.5139743338 -12.5139743338 Force two-norm initial, final = 0.0108906 3.20059e-08 Force max component initial, final = 0.00927839 7.50516e-09 Final line search alpha, max atom move = 0.5 3.75258e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0972 | 2.0972 | 2.0972 | 0.0 | 95.17 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.08 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.05 Other | | 0.08531 | | | 3.87 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 18113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18113 -12.513284 -12.513284 1.061082 -0.89343144 1.2948259 2.7818516 -12.513284 0 18200 -12.513289 -12.513289 0.036220479 -0.076058861 0.099662087 0.085058211 -12.513289 0 18300 -12.513289 -12.513289 0.0048769207 0.019307213 -0.00887304 0.0041965887 -12.513289 0 18400 -12.513289 -12.513289 0.0048438844 -0.0014950641 0.012752794 0.0032739237 -12.513289 0 18500 -12.513289 -12.513289 0.004016399 0.00074295 0.0014579337 0.0098483133 -12.513289 0 18600 -12.513289 -12.513289 0.0013983698 0.0031081792 0.001330692 -0.00024376193 -12.513289 0 18700 -12.513289 -12.513289 -0.00041951977 0.00016937086 -0.00042102164 -0.0010069085 -12.513289 0 18800 -12.513289 -12.513289 -1.6233226e-05 -2.078966e-05 -3.1970235e-05 4.0602184e-06 -12.513289 0 18819 -12.513289 -12.513289 -5.1938284e-09 2.2900458e-08 -4.2256565e-08 3.7746222e-09 -12.513289 0 Loop time of 2.36179 on 1 procs for 706 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5132841654 -12.5132892114 -12.5132892114 Force two-norm initial, final = 0.0106356 3.02078e-08 Force max component initial, final = 0.00910509 6.78818e-09 Final line search alpha, max atom move = 0.5 3.39409e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2002 | 2.2002 | 2.2002 | 0.0 | 93.16 Neigh | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.08 Comm | 0.032796 | 0.032796 | 0.032796 | 0.0 | 1.39 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.05 Other | | 0.1255 | | | 5.31 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 18819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18819 -12.512614 -12.512614 1.0380559 -0.8531267 1.2462972 2.7209972 -12.512614 0 18900 -12.512619 -12.512619 -0.072329453 -0.019157053 -0.10446398 -0.093367326 -12.512619 0 19000 -12.512619 -12.512619 -0.03643579 -0.04431034 -0.059103013 -0.0058940167 -12.512619 0 19100 -12.512619 -12.512619 0.0050831653 -0.0050961949 0.006896562 0.013449129 -12.512619 0 19200 -12.512619 -12.512619 0.0024283187 0.00036177295 0.0063016054 0.00062157788 -12.512619 0 19300 -12.512619 -12.512619 -0.0009169316 -0.0030384222 -0.00044393284 0.00073156023 -12.512619 0 19400 -12.512619 -12.512619 0.00042080179 0.0029374286 0.00069357789 -0.0023686011 -12.512619 0 19500 -12.512619 -12.512619 6.5597236e-05 0.00035682528 -0.00066817845 0.00050814488 -12.512619 0 19600 -12.512619 -12.512619 0.00030052265 0.00035249055 0.00049578612 5.3291289e-05 -12.512619 0 19626 -12.512619 -12.512619 0.00015737349 0.00088593998 0.00023568964 -0.00064950916 -12.512619 0 Loop time of 1.93459 on 1 procs for 807 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 = -12.5126142567 -12.5126190731 -12.5126190731 Force two-norm initial, final = 0.0103582 3.68059e-06 Force max component initial, final = 0.00890622 2.89996e-06 Final line search alpha, max atom move = 1 2.89996e-06 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8465 | 1.8465 | 1.8465 | 0.0 | 95.45 Neigh | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.10 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 1.09 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.06 Other | | 0.06391 | | | 3.30 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 19626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19626 -12.511961 -12.511961 1.0124618 -0.81244165 1.1975019 2.6523253 -12.511961 0 19700 -12.511965 -12.511965 -0.04974905 0.061092589 -0.047853727 -0.16248601 -12.511965 0 19800 -12.511966 -12.511966 0.040017738 0.048292455 0.030962855 0.040797904 -12.511966 0 19900 -12.511966 -12.511966 -0.0025119172 -0.0036889494 -0.006706417 0.0028596147 -12.511966 0 20000 -12.511966 -12.511966 2.6349349e-05 -0.0019678755 0.0013242836 0.00072263993 -12.511966 0 20100 -12.511966 -12.511966 6.5764972e-06 6.6469591e-05 -1.1797962e-05 -3.4942138e-05 -12.511966 0 20200 -12.511966 -12.511966 -5.9351736e-06 -8.3588169e-06 -4.4581081e-06 -4.988596e-06 -12.511966 0 20300 -12.511966 -12.511966 2.9775213e-06 -1.253711e-06 4.576383e-06 5.6098921e-06 -12.511966 0 20400 -12.511966 -12.511966 4.710718e-09 7.3972296e-09 7.8671447e-09 -1.1322203e-09 -12.511966 0 20454 -12.511966 -12.511966 -2.7852565e-09 -5.1295491e-09 -5.0928687e-09 1.8666482e-09 -12.511966 0 Loop time of 3.32471 on 1 procs for 828 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 = -12.5119610169 -12.5119655862 -12.5119655862 Force two-norm initial, final = 0.0100578 3.43431e-11 Force max component initial, final = 0.00868175 1.67912e-11 Final line search alpha, max atom move = 1 1.67912e-11 Iterations, force evaluations = 828 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1784 | 3.1784 | 3.1784 | 0.0 | 95.60 Neigh | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.04 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.76 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0034559 | 0.0034559 | 0.0034559 | 0.0 | 0.10 Other | | 0.1159 | | | 3.49 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 20454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20454 -12.511326 -12.511326 0.98405588 -0.7740267 1.1478217 2.5783726 -12.511326 0 20500 -12.51133 -12.51133 -0.023227481 0.21018409 -0.17789366 -0.10197287 -12.51133 0 20600 -12.51133 -12.51133 0.0031146658 -0.012425071 0.013754253 0.0080148155 -12.51133 0 20700 -12.51133 -12.51133 -5.9919844e-06 -1.8929563e-05 1.0011962e-05 -9.0583517e-06 -12.51133 0 20800 -12.51133 -12.51133 -7.4261006e-06 9.2429545e-06 -1.8338445e-05 -1.3182812e-05 -12.51133 0 20900 -12.51133 -12.51133 -4.6182339e-07 6.5720761e-08 -5.9990585e-07 -8.5128507e-07 -12.51133 0 21000 -12.51133 -12.51133 -1.7672391e-09 2.2013054e-10 -1.313463e-09 -4.2083848e-09 -12.51133 0 21011 -12.51133 -12.51133 2.3057007e-09 2.554032e-09 2.9509436e-09 1.4121264e-09 -12.51133 0 Loop time of 1.87585 on 1 procs for 557 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 = -12.5113259599 -12.5113302664 -12.5113302664 Force two-norm initial, final = 0.00974298 1.5603e-11 Force max component initial, final = 0.00843996 9.65975e-12 Final line search alpha, max atom move = 1 9.65975e-12 Iterations, force evaluations = 557 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 93.03 Neigh | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.10 Comm | 0.045957 | 0.045957 | 0.045957 | 0.0 | 2.45 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0060935 | 0.0060935 | 0.0060935 | 0.0 | 0.32 Other | | 0.07658 | | | 4.08 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 21011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21011 -12.51071 -12.51071 0.95352967 -0.7352208 1.0980524 2.4977574 -12.51071 0 21100 -12.510714 -12.510714 -0.00050513381 0.0028917735 -0.0046014797 0.00019430477 -12.510714 0 21200 -12.510714 -12.510714 -0.00068378448 -0.00037068332 -0.00092772713 -0.00075294298 -12.510714 0 21300 -12.510714 -12.510714 0.0015006509 0.002395498 0.0012222792 0.00088417543 -12.510714 0 21400 -12.510714 -12.510714 0.00010577454 0.00018325706 3.1270479e-05 0.00010279609 -12.510714 0 21500 -12.510714 -12.510714 -2.6864034e-05 -8.7317746e-05 1.7539383e-05 -1.0813738e-05 -12.510714 0 21600 -12.510714 -12.510714 5.5376563e-06 2.3728964e-05 7.2597029e-06 -1.4375698e-05 -12.510714 0 21700 -12.510714 -12.510714 -9.0253283e-07 -1.6092059e-07 -4.2466455e-06 1.6999675e-06 -12.510714 0 21740 -12.510714 -12.510714 8.2353154e-09 2.548595e-08 -6.4268201e-09 5.6468163e-09 -12.510714 0 Loop time of 1.89554 on 1 procs for 729 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5107104545 -12.510714488 -12.510714488 Force two-norm initial, final = 0.00940849 6.60228e-10 Force max component initial, final = 0.00817634 1.65432e-10 Final line search alpha, max atom move = 0.5 8.27162e-11 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8074 | 1.8074 | 1.8074 | 0.0 | 95.35 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.09 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.05 Other | | 0.06723 | | | 3.55 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 21740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21740 -12.510116 -12.510116 0.92092686 -0.69689914 1.0480309 2.4116488 -12.510116 0 21800 -12.510121 -12.510121 0.0020933693 -0.20223854 -0.05793054 0.26644919 -12.510121 0 21900 -12.510122 -12.510122 -0.12710951 -0.15454139 -0.15052548 -0.076261662 -12.510122 0 22000 -12.510122 -12.510122 -0.13215567 -0.18492133 -0.18074521 -0.030800474 -12.510122 0 22100 -12.510122 -12.510122 -0.0026524566 0.023355466 -0.024779027 -0.0065338084 -12.510122 0 22200 -12.510122 -12.510122 0.00044569458 -0.004594753 -0.0049644389 0.010896276 -12.510122 0 22300 -12.510122 -12.510122 -0.0044707112 -0.0037701379 -0.0041645903 -0.0054774053 -12.510122 0 22307 -12.510122 -12.510122 -0.00094369949 -0.0015163346 -0.0016936531 0.00037888931 -12.510122 0 Loop time of 1.28837 on 1 procs for 567 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 = -12.5101157422 -12.5101220827 -12.5101220827 Force two-norm initial, final = 0.0090581 7.92761e-06 Force max component initial, final = 0.00789472 5.54469e-06 Final line search alpha, max atom move = 1 5.54469e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 93.91 Neigh | 0.003293 | 0.003293 | 0.003293 | 0.0 | 0.26 Comm | 0.030083 | 0.030083 | 0.030083 | 0.0 | 2.34 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.04424 | | | 3.43 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 22307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22307 -12.50955 -12.50955 0.87990563 -0.65564779 0.99018358 2.3051811 -12.50955 0 22400 -12.509554 -12.509554 -0.091411362 -0.043452581 -0.22521102 -0.0055704796 -12.509554 0 22500 -12.509554 -12.509554 -0.0050971781 -0.0094891458 -0.0071704812 0.0013680928 -12.509554 0 22600 -12.509554 -12.509554 -0.0014764007 -0.0056480139 -0.00025238604 0.0014711979 -12.509554 0 22700 -12.509554 -12.509554 5.3352773e-05 -3.4703274e-05 -8.8119918e-05 0.00028288151 -12.509554 0 22800 -12.509554 -12.509554 2.5396594e-06 9.4493347e-06 6.2103939e-06 -8.0407503e-06 -12.509554 0 22827 -12.509554 -12.509554 -1.7526777e-06 -6.2085677e-07 1.0348377e-06 -5.6720141e-06 -12.509554 0 Loop time of 0.973587 on 1 procs for 520 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5095503702 -12.5095538062 -12.5095538062 Force two-norm initial, final = 0.00863567 3.39057e-08 Force max component initial, final = 0.00754667 1.85689e-08 Final line search alpha, max atom move = 0.5 9.28443e-09 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9179 | 0.9179 | 0.9179 | 0.0 | 94.28 Neigh | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.23 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 1.38 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.03906 | | | 4.01 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 22827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22827 -12.509005 -12.509005 0.84482727 -0.61694288 0.94186771 2.209557 -12.509005 0 22900 -12.509008 -12.509008 -0.043764927 -0.050082485 -0.042948827 -0.038263468 -12.509008 0 23000 -12.509008 -12.509008 0.0062202073 0.023068384 -0.016638249 0.012230487 -12.509008 0 23100 -12.509008 -12.509008 0.0028875444 0.0018302028 0.00414918 0.0026832505 -12.509008 0 23200 -12.509008 -12.509008 -0.00080853399 -0.0026802072 -0.0013759563 0.0016305615 -12.509008 0 23300 -12.509008 -12.509008 2.0579484e-05 7.5445317e-05 5.4106677e-05 -6.7813541e-05 -12.509008 0 23400 -12.509008 -12.509008 2.9491785e-06 -2.0065809e-07 3.1392772e-06 5.9089164e-06 -12.509008 0 23500 -12.509008 -12.509008 -1.4626359e-08 -1.8417559e-08 -1.3029474e-08 -1.2432043e-08 -12.509008 0 23600 -12.509008 -12.509008 2.2705826e-09 3.062645e-09 1.8495653e-09 1.8995376e-09 -12.509008 0 23622 -12.509008 -12.509008 5.9081177e-10 -2.6483399e-10 9.1575646e-10 1.1215129e-09 -12.509008 0 Loop time of 2.55539 on 1 procs for 795 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 = -12.5090051985 -12.5090083576 -12.5090083576 Force two-norm initial, final = 0.00825934 5.11508e-12 Force max component initial, final = 0.00723383 3.67168e-12 Final line search alpha, max atom move = 1 3.67168e-12 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3506 | 2.3506 | 2.3506 | 0.0 | 91.99 Neigh | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.05 Comm | 0.057664 | 0.057664 | 0.057664 | 0.0 | 2.26 Output | 0.014874 | 0.014874 | 0.014874 | 0.0 | 0.58 Modify | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 0.09 Other | | 0.1287 | | | 5.04 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 23622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23622 -12.508484 -12.508484 0.80725357 -0.58018207 0.89175959 2.1101832 -12.508484 0 23700 -12.508487 -12.508487 -0.034977659 -0.02768516 -0.0352213 -0.042026518 -12.508487 0 23800 -12.508487 -12.508487 0.0029406243 0.0083180607 0.0017882924 -0.00128448 -12.508487 0 23900 -12.508487 -12.508487 0.00068575707 0.0012133113 -0.0031394332 0.0039833931 -12.508487 0 23998 -12.508487 -12.508487 -3.9650249e-07 7.418776e-06 -7.4308689e-06 -1.1774145e-06 -12.508487 0 Loop time of 0.905699 on 1 procs for 376 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5084837659 -12.5084866431 -12.5084866431 Force two-norm initial, final = 0.00787119 1.66865e-07 Force max component initial, final = 0.00690869 3.35431e-08 Final line search alpha, max atom move = 0.5 1.67716e-08 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86738 | 0.86738 | 0.86738 | 0.0 | 95.77 Neigh | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.16 Comm | 0.0087123 | 0.0087123 | 0.0087123 | 0.0 | 0.96 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.05 Other | | 0.02769 | | | 3.06 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 23998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23998 -12.507987 -12.507987 0.76828219 -0.54383442 0.84160293 2.0070781 -12.507987 0 24000 -12.507987 -12.507987 0.0097781093 0.16466281 0.079112509 -0.21444099 -12.507987 0 24100 -12.507989 -12.507989 0.025684017 0.07357349 0.026934012 -0.023455451 -12.507989 0 24200 -12.507989 -12.507989 0.016946387 0.020161099 0.021557564 0.0091204991 -12.507989 0 24300 -12.507989 -12.507989 0.0017306427 0.0062542517 -0.00045291197 -0.00060941155 -12.507989 0 24400 -12.507989 -12.507989 -0.0055875715 -0.0095020227 -0.0045527858 -0.0027079059 -12.507989 0 24500 -12.507989 -12.507989 -1.0470676e-05 -3.1815838e-05 -2.0522298e-05 2.0926108e-05 -12.507989 0 24600 -12.507989 -12.507989 9.4189765e-12 -2.2018528e-08 -5.448359e-08 7.6530374e-08 -12.507989 0 24651 -12.507989 -12.507989 -3.1006025e-09 -2.6880431e-09 5.4164578e-10 -7.1554102e-09 -12.507989 0 Loop time of 2.03042 on 1 procs for 653 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 = -12.5079868755 -12.5079894752 -12.5079894752 Force two-norm initial, final = 0.00747226 2.91387e-11 Force max component initial, final = 0.0065713 2.34272e-11 Final line search alpha, max atom move = 1 2.34272e-11 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9252 | 1.9252 | 1.9252 | 0.0 | 94.82 Neigh | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.04 Comm | 0.029822 | 0.029822 | 0.029822 | 0.0 | 1.47 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.07338 | | | 3.61 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 24651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24651 -12.507515 -12.507515 0.72805211 -0.50790052 0.79145081 1.9006061 -12.507515 0 24700 -12.507517 -12.507517 0.0040671657 0.0073370845 -0.00094521509 0.0058096278 -12.507517 0 24800 -12.507518 -12.507518 0.001700325 0.0016836434 0.00084156064 0.0025757711 -12.507518 0 24900 -12.507518 -12.507518 0.00018444569 7.8262705e-05 0.00017760872 0.00029746565 -12.507518 0 24971 -12.507518 -12.507518 -8.2095055e-06 4.516012e-05 -3.4552986e-05 -3.523565e-05 -12.507518 0 Loop time of 0.827959 on 1 procs for 320 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.507515254 -12.5075175816 -12.5075175816 Force two-norm initial, final = 0.00706364 2.30002e-07 Force max component initial, final = 0.00622287 1.47866e-07 Final line search alpha, max atom move = 1 1.47866e-07 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77323 | 0.77323 | 0.77323 | 0.0 | 93.39 Neigh | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Comm | 0.0088642 | 0.0088642 | 0.0088642 | 0.0 | 1.07 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.06 Other | | 0.04458 | | | 5.38 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 24971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24971 -12.50707 -12.50707 0.68668372 -0.47229441 0.74127754 1.791068 -12.50707 0 25000 -12.507072 -12.507072 0.0028070402 -0.1182621 0.094573104 0.032110118 -12.507072 0 25100 -12.507072 -12.507072 0.0014817232 0.0031912093 -0.00072231683 0.0019762771 -12.507072 0 25200 -12.507072 -12.507072 -0.00018165333 -0.00080318526 0.0010212051 -0.00076297981 -12.507072 0 25300 -12.507072 -12.507072 -4.0836514e-06 6.6343783e-06 -1.6917633e-05 -1.9676998e-06 -12.507072 0 25330 -12.507072 -12.507072 3.2794598e-09 1.4059924e-07 -1.0090554e-07 -2.9855329e-08 -12.507072 0 Loop time of 0.959011 on 1 procs for 359 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.507069547 -12.5070716115 -12.5070716115 Force two-norm initial, final = 0.00664613 5.537e-09 Force max component initial, final = 0.00586437 1.11641e-09 Final line search alpha, max atom move = 0.5 5.58204e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91402 | 0.91402 | 0.91402 | 0.0 | 95.31 Neigh | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Comm | 0.010201 | 0.010201 | 0.010201 | 0.0 | 1.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.03319 | | | 3.46 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 25330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25330 -12.50665 -12.50665 0.64431904 -0.43713692 0.69121598 1.6788781 -12.50665 0 25400 -12.506652 -12.506652 -0.001401233 -0.0010351948 0.0085054308 -0.011673935 -12.506652 0 25500 -12.506652 -12.506652 -0.0014207316 0.00022948029 -0.0048614205 0.00036974537 -12.506652 0 25600 -12.506652 -12.506652 0.0012906371 0.0017952349 0.00054476748 0.0015319088 -12.506652 0 25700 -12.506652 -12.506652 1.111963e-06 -0.00013153753 0.00021888711 -8.401369e-05 -12.506652 0 25766 -12.506652 -12.506652 -9.3725267e-05 -0.0001449071 -6.6440279e-05 -6.9828419e-05 -12.506652 0 Loop time of 1.31266 on 1 procs for 436 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5066503314 -12.5066521428 -12.5066521428 Force two-norm initial, final = 0.00622116 6.5327e-07 Force max component initial, final = 0.00549716 4.74484e-07 Final line search alpha, max atom move = 0.5 2.37242e-07 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2263 | 1.2263 | 1.2263 | 0.0 | 93.42 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.07 Comm | 0.028067 | 0.028067 | 0.028067 | 0.0 | 2.14 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.05 Other | | 0.05664 | | | 4.31 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 25766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25766 -12.506258 -12.506258 0.60094849 -0.40241592 0.64111423 1.5641472 -12.506258 0 25800 -12.50626 -12.50626 0.0067483424 0.0073701196 0.016244249 -0.0033693411 -12.50626 0 25900 -12.50626 -12.50626 0.008799743 0.0084453077 0.0091440446 0.0088098768 -12.50626 0 26000 -12.50626 -12.50626 -3.0542842e-05 -2.755999e-05 -2.9340627e-05 -3.4727908e-05 -12.50626 0 26100 -12.50626 -12.50626 4.8980583e-06 3.9601022e-06 4.1753287e-06 6.558744e-06 -12.50626 0 26121 -12.50626 -12.50626 2.6004759e-09 2.5909688e-09 1.6367983e-09 3.5736605e-09 -12.50626 0 Loop time of 0.958543 on 1 procs for 355 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5062581182 -12.506259688 -12.506259688 Force two-norm initial, final = 0.00578886 3.96562e-10 Force max component initial, final = 0.00512161 7.79416e-11 Final line search alpha, max atom move = 0.5 3.89708e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91487 | 0.91487 | 0.91487 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099454 | 0.0099454 | 0.0099454 | 0.0 | 1.04 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.03311 | | | 3.45 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 26121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26121 -12.505893 -12.505893 0.5569645 -0.367721 0.59122249 1.447392 -12.505893 0 26200 -12.505895 -12.505895 0.00032560753 0.0045019702 0.0052834939 -0.0088086415 -12.505895 0 26300 -12.505895 -12.505895 -0.0022164517 0.0030203798 -9.5467236e-05 -0.0095742678 -12.505895 0 26400 -12.505895 -12.505895 -1.9002507e-05 -0.00021799444 -9.2299836e-05 0.00025328675 -12.505895 0 26407 -12.505895 -12.505895 -0.00032988457 -0.0011367914 -0.0012237031 0.0013708408 -12.505895 0 Loop time of 0.774545 on 1 procs for 286 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 = -12.5058933573 -12.5058947 -12.5058947 Force two-norm initial, final = 0.00535076 7.19643e-06 Force max component initial, final = 0.0047394 4.48873e-06 Final line search alpha, max atom move = 1 4.48873e-06 Iterations, force evaluations = 286 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73933 | 0.73933 | 0.73933 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081291 | 0.0081291 | 0.0081291 | 0.0 | 1.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.02658 | | | 3.43 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 26407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26407 -12.505556 -12.505556 0.51184899 -0.33460084 0.54012734 1.3300205 -12.505556 0 26500 -12.505558 -12.505558 -0.018989795 -0.041508772 -0.026587959 0.011127347 -12.505558 0 26600 -12.505558 -12.505558 -0.0072709169 -0.015910257 -0.0034614021 -0.0024410921 -12.505558 0 26700 -12.505558 -12.505558 -0.00018054342 -0.00082982845 -0.00045183997 0.00074003816 -12.505558 0 26787 -12.505558 -12.505558 2.6570924e-07 -7.1766656e-06 -2.7859624e-06 1.0759756e-05 -12.505558 0 Loop time of 0.970519 on 1 procs for 380 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5055564461 -12.5055575769 -12.5055575769 Force two-norm initial, final = 0.00491041 2.67828e-07 Force max component initial, final = 0.00435516 5.36829e-08 Final line search alpha, max atom move = 0.5 2.68415e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92453 | 0.92453 | 0.92453 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 1.14 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.07 Other | | 0.03416 | | | 3.52 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 26787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26787 -12.505248 -12.505248 -0.21308758 -1.353572 -0.25640809 0.97071732 -12.505248 0 26800 -12.505249 -12.505249 -0.019616284 -0.21635418 0.14681773 0.010687593 -12.505249 0 26900 -12.505249 -12.505249 0.018003959 0.029479087 0.022468411 0.0020643785 -12.505249 0 27000 -12.505249 -12.505249 0.00059365968 0.0005664045 0.00031252099 0.00090205356 -12.505249 0 27100 -12.505249 -12.505249 0.00031337998 0.00050941474 0.00021652128 0.0002142039 -12.505249 0 27142 -12.505249 -12.505249 -6.7912616e-08 -5.8815982e-06 4.7390687e-06 9.3879164e-07 -12.505249 0 Loop time of 0.854641 on 1 procs for 355 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 = -12.5052480456 -12.505248693 -12.505248693 Force two-norm initial, final = 0.00555762 2.2622e-07 Force max component initial, final = 0.00443236 5.20828e-08 Final line search alpha, max atom move = 0.5 2.60414e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81048 | 0.81048 | 0.81048 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010074 | 0.010074 | 0.010074 | 0.0 | 1.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.03353 | | | 3.92 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 27142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27142 -12.504978 -12.504978 0.41446036 -0.2733799 0.43242375 1.0843372 -12.504978 0 27200 -12.504979 -12.504979 -0.0021129772 0.036946271 -0.018957559 -0.024327643 -12.504979 0 27300 -12.504979 -12.504979 0.00010461384 0.00018086726 9.3481212e-05 3.9493058e-05 -12.504979 0 27400 -12.504979 -12.504979 2.1939541e-08 -7.3278922e-07 4.8201292e-07 3.1659493e-07 -12.504979 0 27500 -12.504979 -12.504979 -6.3196074e-10 -8.425522e-10 -6.1478479e-10 -4.3854523e-10 -12.504979 0 27536 -12.504979 -12.504979 6.6121017e-11 1.1001262e-10 -5.1602208e-12 9.3510648e-11 -12.504979 0 Loop time of 1.11114 on 1 procs for 394 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5049784546 -12.504979204 -12.504979204 Force two-norm initial, final = 0.00399426 1.26675e-12 Force max component initial, final = 0.00355071 3.60248e-13 Final line search alpha, max atom move = 0.5 1.80124e-13 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010417 | 0.010417 | 0.010417 | 0.0 | 0.94 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.0497 | | | 4.47 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 27536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27536 -12.504738 -12.504738 0.36792965 -0.23983724 0.38264017 0.96098602 -12.504738 0 27600 -12.504739 -12.504739 -0.0064732568 0.0069288043 -0.067946506 0.041597932 -12.504739 0 27700 -12.504739 -12.504739 0.0037213576 -0.00087823055 0.0052101207 0.0068321826 -12.504739 0 27800 -12.504739 -12.504739 0.0047214031 0.0055019035 0.0036618967 0.0050004091 -12.504739 0 27900 -12.504739 -12.504739 5.3011426e-05 4.4024277e-05 0.00023795745 -0.00012294745 -12.504739 0 28000 -12.504739 -12.504739 2.3104534e-06 -3.3687385e-06 -2.7609802e-06 1.3061079e-05 -12.504739 0 28003 -12.504739 -12.504739 8.8895208e-05 -1.8460924e-05 0.00010567682 0.00017946973 -12.504739 0 Loop time of 1.26699 on 1 procs for 467 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 = -12.5047380465 -12.5047386335 -12.5047386335 Force two-norm initial, final = 0.00353722 6.85768e-07 Force max component initial, final = 0.00314684 5.87689e-07 Final line search alpha, max atom move = 1 5.87689e-07 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012647 | 0.012647 | 0.012647 | 0.0 | 1.00 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.04206 | | | 3.32 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 28003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28003 -12.504527 -12.504527 0.32109051 -0.20651959 0.3330607 0.83673041 -12.504527 0 28100 -12.504527 -12.504527 0.019441023 0.0073561199 -0.0021747386 0.053141689 -12.504527 0 28200 -12.504527 -12.504527 -0.013743996 -0.020991547 -0.004276712 -0.015963728 -12.504527 0 28300 -12.504527 -12.504527 0.0039819847 0.0056452712 0.0062742389 2.6444134e-05 -12.504527 0 28400 -12.504527 -12.504527 -0.0023744477 -0.0010676641 -0.0075902127 0.0015345337 -12.504527 0 28500 -12.504527 -12.504527 -0.00028591869 -0.00044059417 0.00017243059 -0.00058959249 -12.504527 0 28600 -12.504527 -12.504527 -2.4376374e-05 1.689619e-05 -6.2749092e-05 -2.7276221e-05 -12.504527 0 28606 -12.504527 -12.504527 -2.6209992e-05 -3.8422777e-05 -1.2142933e-06 -3.8992907e-05 -12.504527 0 Loop time of 1.54561 on 1 procs for 603 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 = -12.5045267615 -12.5045272051 -12.5045272051 Force two-norm initial, final = 0.00307783 1.80013e-07 Force max component initial, final = 0.00273998 1.27687e-07 Final line search alpha, max atom move = 1 1.27687e-07 Iterations, force evaluations = 603 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 1.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.05589 | | | 3.62 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 28606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28606 -12.504345 -12.504345 0.27371609 -0.17338077 0.28335875 0.7111703 -12.504345 0 28700 -12.504345 -12.504345 -0.0012033537 0.0039354355 -0.002095705 -0.0054497917 -12.504345 0 28800 -12.504345 -12.504345 -3.2574205e-05 1.4041338e-05 2.2567144e-05 -0.0001343311 -12.504345 0 28895 -12.504345 -12.504345 1.4648717e-05 -1.4377918e-05 4.8713312e-06 5.3452738e-05 -12.504345 0 Loop time of 0.786225 on 1 procs for 289 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 = -12.5043447867 -12.5043451062 -12.5043451062 Force two-norm initial, final = 0.00261454 1.82493e-07 Force max component initial, final = 0.00232885 1.7504e-07 Final line search alpha, max atom move = 1 1.7504e-07 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72488 | 0.72488 | 0.72488 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076108 | 0.0076108 | 0.0076108 | 0.0 | 0.97 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.04 Other | | 0.05335 | | | 6.79 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 28895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28895 -12.504192 -12.504192 0.2262294 -0.14035237 0.23385531 0.58518525 -12.504192 0 28900 -12.504192 -12.504192 -0.020685415 0.059617805 0.0074084193 -0.12908247 -12.504192 0 29000 -12.504192 -12.504192 -0.0071648942 -0.00038441095 -0.010615347 -0.010494925 -12.504192 0 29100 -12.504192 -12.504192 -0.00014694438 -0.00018700467 -0.00028488832 3.1059852e-05 -12.504192 0 29200 -12.504192 -12.504192 3.7540946e-06 1.9702696e-06 4.6500283e-06 4.6419858e-06 -12.504192 0 29250 -12.504192 -12.504192 5.9686468e-10 5.7145096e-09 1.5825862e-08 -1.9749777e-08 -12.504192 0 Loop time of 0.810794 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 = -12.5041922751 -12.5041924902 -12.5041924902 Force two-norm initial, final = 0.00215024 1.52023e-09 Force max component initial, final = 0.00191631 3.71483e-10 Final line search alpha, max atom move = 0.5 1.85742e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76935 | 0.76935 | 0.76935 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096676 | 0.0096676 | 0.0096676 | 0.0 | 1.19 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.03112 | | | 3.84 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 29250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29250 -12.504069 -12.504069 0.17847886 -0.1074651 0.18442043 0.45848123 -12.504069 0 29300 -12.504069 -12.504069 0.0034184931 0.04491333 -0.0089067504 -0.0257511 -12.504069 0 29400 -12.504069 -12.504069 0.0037796486 0.0089053485 0.0010877219 0.0013458753 -12.504069 0 29500 -12.504069 -12.504069 -0.00082210784 0.0013635407 -0.0057040009 0.0018741367 -12.504069 0 29600 -12.504069 -12.504069 -0.00050083906 0.00031313519 -0.0019006849 8.5032554e-05 -12.504069 0 29700 -12.504069 -12.504069 4.474418e-05 3.5105808e-05 3.9930298e-05 5.9196434e-05 -12.504069 0 29800 -12.504069 -12.504069 -2.0139333e-07 1.794458e-07 2.4945321e-07 -1.033079e-06 -12.504069 0 29900 -12.504069 -12.504069 -2.052605e-09 -4.0946102e-09 -3.6129322e-09 1.5497275e-09 -12.504069 0 29948 -12.504069 -12.504069 6.3090936e-11 8.7331222e-11 9.0569878e-12 9.2884598e-11 -12.504069 0 Loop time of 2.07796 on 1 procs for 698 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 = -12.5040693479 -12.504069479 -12.504069479 Force two-norm initial, final = 0.001684 7.34962e-13 Force max component initial, final = 0.0015014 3.04171e-13 Final line search alpha, max atom move = 1 3.04171e-13 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9627 | 1.9627 | 1.9627 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.90 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.09543 | | | 4.59 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 29948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29948 -12.503976 -12.503976 0.13059207 -0.074700755 0.13506274 0.33141422 -12.503976 0 30000 -12.503976 -12.503976 -0.013251674 -0.039736527 -0.0070960931 0.0070775991 -12.503976 0 30100 -12.503976 -12.503976 -0.00047510919 -0.00045359175 -0.0011700193 0.00019828349 -12.503976 0 30145 -12.503976 -12.503976 0.00010879166 0.00018667459 4.8052178e-05 9.1648221e-05 -12.503976 0 Loop time of 0.460263 on 1 procs for 197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5039760963 -12.5039761638 -12.5039761638 Force two-norm initial, final = 0.00121691 6.99354e-07 Force max component initial, final = 0.0010853 6.11315e-07 Final line search alpha, max atom move = 1 6.11315e-07 Iterations, force evaluations = 197 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4348 | 0.4348 | 0.4348 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060663 | 0.0060663 | 0.0060663 | 0.0 | 1.32 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.08 Other | | 0.019 | | | 4.13 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 30145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30145 -12.503913 -12.503913 0.082718706 -0.04183534 0.085817439 0.20417402 -12.503913 0 30200 -12.503913 -12.503913 0.013766078 -0.0022778787 0.0093783857 0.034197726 -12.503913 0 30300 -12.503913 -12.503913 -0.00013225687 -0.0011830722 0.00051276939 0.00027353219 -12.503913 0 30400 -12.503913 -12.503913 -0.00030027506 -0.00047680902 1.6691853e-05 -0.000440708 -12.503913 0 30500 -12.503913 -12.503913 -2.7685538e-08 9.3510006e-10 -2.381569e-08 -6.0176024e-08 -12.503913 0 Loop time of 1.146 on 1 procs for 355 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5039125824 -12.5039126072 -12.5039126072 Force two-norm initial, final = 0.000749608 2.68607e-08 Force max component initial, final = 0.000668621 5.02298e-09 Final line search alpha, max atom move = 0.5 2.51149e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092125 | 0.0092125 | 0.0092125 | 0.0 | 0.80 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.04 Other | | 0.03706 | | | 3.23 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 30500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30500 -12.503879 -12.503879 0.034586537 -0.0094059776 0.03653174 0.07663385 -12.503879 0 30600 -12.503879 -12.503879 -0.00050297321 -0.00014341103 -0.0023301111 0.00096460251 -12.503879 0 30700 -12.503879 -12.503879 -0.00015439402 -1.0128614e-05 -0.00086305075 0.00040999732 -12.503879 0 30800 -12.503879 -12.503879 -7.0625452e-05 -0.00016756622 -0.00016571633 0.0001214062 -12.503879 0 30855 -12.503879 -12.503879 -5.0723387e-08 -1.1463347e-07 5.9443232e-08 -9.6979919e-08 -12.503879 0 Loop time of 1.49474 on 1 procs for 355 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5038788404 -12.5038788435 -12.5038788435 Force two-norm initial, final = 0.000283091 8.49083e-08 Force max component initial, final = 0.000250958 1.93709e-08 Final line search alpha, max atom move = 0.5 9.68547e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091927 | 0.0091927 | 0.0091927 | 0.0 | 0.62 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.04 Other | | 0.1037 | | | 6.94 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 30855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30855 -12.503875 -12.503875 -0.013424813 0.023170195 -0.012659148 -0.050785484 -12.503875 0 30891 -12.503875 -12.503875 -2.8598967e-05 0.00012513998 4.9708488e-05 -0.00026064536 -12.503875 0 Loop time of 0.148372 on 1 procs for 36 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5038748772 -12.5038748794 -12.5038748794 Force two-norm initial, final = 0.000192516 2.11245e-06 Force max component initial, final = 0.000166311 8.53555e-07 Final line search alpha, max atom move = 1 8.53555e-07 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14401 | 0.14401 | 0.14401 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.04 Other | | 0.003282 | | | 2.21 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 30891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30891 -12.503901 -12.503901 -0.061399468 0.055854664 -0.061762667 -0.1782904 -12.503901 0 30900 -12.503901 -12.503901 0.002391083 0.00557855 0.0076700142 -0.0060753153 -12.503901 0 31000 -12.503901 -12.503901 -0.0004875001 -0.00020326389 -0.00080437188 -0.00045486453 -12.503901 0 31044 -12.503901 -12.503901 -3.0635954e-05 -3.6708395e-05 -0.00011110836 5.5908889e-05 -12.503901 0 Loop time of 0.604305 on 1 procs for 153 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 = -12.5039006717 -12.5039006946 -12.5039006946 Force two-norm initial, final = 0.000657564 5.47925e-07 Force max component initial, final = 0.00058386 3.63854e-07 Final line search alpha, max atom move = 1 3.63854e-07 Iterations, force evaluations = 153 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58691 | 0.58691 | 0.58691 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 0.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.04 Other | | 0.01275 | | | 2.11 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 31044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31044 -12.503956 -12.503956 -0.10923054 0.088258986 -0.11104937 -0.30490123 -12.503956 0 31100 -12.503956 -12.503956 -0.0013395918 -0.0099461529 0.008411545 -0.0024841674 -12.503956 0 31200 -12.503956 -12.503956 -0.0065459741 -0.0058300377 -0.0073523917 -0.006455493 -12.503956 0 31300 -12.503956 -12.503956 4.6215307e-06 0.0013900503 -0.0015737854 0.00019759962 -12.503956 0 31400 -12.503956 -12.503956 -2.7920685e-06 -0.00019810135 -1.6409368e-05 0.00020613452 -12.503956 0 31500 -12.503956 -12.503956 -5.4836048e-06 -2.4792489e-05 1.741405e-05 -9.0723759e-06 -12.503956 0 31600 -12.503956 -12.503956 -2.5401369e-06 -8.3107798e-06 -8.0285716e-06 8.7189407e-06 -12.503956 0 31700 -12.503956 -12.503956 -4.0715629e-08 1.3755662e-07 -1.8294675e-07 -7.6756756e-08 -12.503956 0 31780 -12.503956 -12.503956 1.1743631e-10 -1.1464004e-09 1.1293875e-09 3.6932185e-10 -12.503956 0 Loop time of 2.25701 on 1 procs for 736 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5039561769 -12.5039562406 -12.5039562406 Force two-norm initial, final = 0.00112259 1.18685e-11 Force max component initial, final = 0.00099848 3.75417e-12 Final line search alpha, max atom move = 0.5 1.87709e-12 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1315 | 2.1315 | 2.1315 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 1.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.05 Other | | 0.09291 | | | 4.12 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 31780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31780 -12.504041 -12.504041 -0.15685671 0.12089057 -0.16004402 -0.43141667 -12.504041 0 31800 -12.504041 -12.504041 -0.024096394 -0.021209656 -0.028101962 -0.022977564 -12.504041 0 31900 -12.504041 -12.504041 -0.00081792404 -0.0010574499 -0.00089344893 -0.00050287328 -12.504041 0 32000 -12.504041 -12.504041 0.00042649886 0.00069478282 0.00051923982 6.5473932e-05 -12.504041 0 32100 -12.504041 -12.504041 -8.2235363e-05 3.9261111e-06 -0.00070090107 0.00045026887 -12.504041 0 32116 -12.504041 -12.504041 -2.0370323e-07 -0.00021813121 -0.00028196509 0.00049948519 -12.504041 0 Loop time of 0.798238 on 1 procs for 336 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 = -12.5040413154 -12.5040414411 -12.5040414411 Force two-norm initial, final = 0.00158749 2.04574e-06 Force max component initial, final = 0.00141278 1.63569e-06 Final line search alpha, max atom move = 1 1.63569e-06 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081964 | 0.0081964 | 0.0081964 | 0.0 | 1.03 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.05 Other | | 0.03494 | | | 4.38 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 32116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32116 -12.504156 -12.504156 -0.2042878 0.1533201 -0.20942135 -0.55676217 -12.504156 0 32200 -12.504156 -12.504156 -0.00018526283 0.00067001411 0.00070817295 -0.0019339756 -12.504156 0 32251 -12.504156 -12.504156 -0.00021653316 -0.00047219055 -0.00049703472 0.00031962578 -12.504156 0 Loop time of 0.364951 on 1 procs for 135 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 = -12.5041559829 -12.5041561908 -12.5041561908 Force two-norm initial, final = 0.00204925 2.72341e-06 Force max component initial, final = 0.00182325 1.62765e-06 Final line search alpha, max atom move = 1 1.62765e-06 Iterations, force evaluations = 135 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35035 | 0.35035 | 0.35035 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033414 | 0.0033414 | 0.0033414 | 0.0 | 0.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.04 Other | | 0.01109 | | | 3.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 32251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32251 -12.5043 -12.5043 -0.25165148 0.18578877 -0.25872772 -0.68201549 -12.5043 0 32300 -12.5043 -12.5043 0.012053694 0.037032544 0.033114473 -0.033985936 -12.5043 0 32400 -12.5043 -12.5043 -0.00079210916 -0.0031723592 -0.00036456321 0.0011605949 -12.5043 0 32500 -12.5043 -12.5043 3.0539497e-05 0.00035018151 0.0001190962 -0.00037765921 -12.5043 0 32597 -12.5043 -12.5043 -8.4690247e-05 -0.00032420663 -0.00038178149 0.00045191738 -12.5043 0 Loop time of 0.866695 on 1 procs for 346 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 = -12.5043000434 -12.504300354 -12.504300354 Force two-norm initial, final = 0.00251064 2.4465e-06 Force max component initial, final = 0.0022334 1.4799e-06 Final line search alpha, max atom move = 1 1.4799e-06 Iterations, force evaluations = 346 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82735 | 0.82735 | 0.82735 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091302 | 0.0091302 | 0.0091302 | 0.0 | 1.05 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.05 Other | | 0.02967 | | | 3.42 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 32597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32597 -12.504473 -12.504473 -0.29832573 0.21875864 -0.30770758 -0.80602825 -12.504473 0 32600 -12.504473 -12.504473 0.16157689 -0.25074712 0.61555902 0.11991877 -12.504473 0 32700 -12.504474 -12.504474 0.00036524633 0.0010119586 0.0012260321 -0.0011422518 -12.504474 0 32800 -12.504474 -12.504474 -0.00018362097 0.0017501556 -0.00044803758 -0.0018529809 -12.504474 0 32900 -12.504474 -12.504474 -0.00071081998 -0.00022664266 0.00062068053 -0.0025264978 -12.504474 0 32950 -12.504474 -12.504474 6.5048004e-05 -1.3672803e-05 1.6219223e-05 0.00019259759 -12.504474 0 Loop time of 0.7563 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5044733304 -12.5044737632 -12.5044737632 Force two-norm initial, final = 0.00296837 8.69479e-07 Force max component initial, final = 0.00263949 6.30697e-07 Final line search alpha, max atom move = 0.5 3.15349e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71679 | 0.71679 | 0.71679 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092192 | 0.0092192 | 0.0092192 | 0.0 | 1.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.02976 | | | 3.93 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 32950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32950 -12.504676 -12.504676 -0.34458017 0.25201422 -0.35641494 -0.92933978 -12.504676 0 33000 -12.504676 -12.504676 0.020959876 0.017798893 0.027005852 0.018074882 -12.504676 0 33100 -12.504676 -12.504676 0.00016401183 -0.00047753233 -0.00056878579 0.0015383536 -12.504676 0 33200 -12.504676 -12.504676 -9.8876953e-05 -5.1861934e-05 -8.9604745e-05 -0.00015516418 -12.504676 0 33300 -12.504676 -12.504676 -2.1460716e-07 1.0500273e-06 1.2685022e-06 -2.962351e-06 -12.504676 0 33305 -12.504676 -12.504676 -1.8349326e-09 -1.6654765e-08 1.2791149e-08 -1.6411814e-09 -12.504676 0 Loop time of 0.76402 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5046756434 -12.5046762166 -12.5046762166 Force two-norm initial, final = 0.00342386 2.22065e-09 Force max component initial, final = 0.00304326 4.65965e-10 Final line search alpha, max atom move = 0.5 2.32983e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72549 | 0.72549 | 0.72549 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089135 | 0.0089135 | 0.0089135 | 0.0 | 1.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.06 Other | | 0.02908 | | | 3.81 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 33305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33305 -12.504908 -12.504908 0.28842313 1.337901 0.34117783 -0.81380945 -12.504908 0 33400 -12.504908 -12.504908 0.010478244 0.013928324 0.0062166846 0.011289723 -12.504908 0 33500 -12.504908 -12.504908 -5.4463242e-05 0.00011882123 -0.00012374169 -0.00015846926 -12.504908 0 33600 -12.504908 -12.504908 -3.8551732e-07 -4.3492187e-07 -1.3832467e-06 6.6161665e-07 -12.504908 0 33656 -12.504908 -12.504908 -2.4131378e-07 -2.0645306e-07 -2.3504039e-07 -2.824479e-07 -12.504908 0 Loop time of 0.782649 on 1 procs for 351 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 = -12.5049078189 -12.5049083079 -12.5049083079 Force two-norm initial, final = 0.00527886 1.94924e-09 Force max component initial, final = 0.0043811 9.2493e-10 Final line search alpha, max atom move = 1 9.2493e-10 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74099 | 0.74099 | 0.74099 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 1.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.03084 | | | 3.94 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 33656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33656 -12.505178 -12.505178 -0.44221678 0.31071559 -0.46394266 -1.1734233 -12.505178 0 33700 -12.505179 -12.505179 0.017843306 -0.034600568 0.017551631 0.070578854 -12.505179 0 33800 -12.505179 -12.505179 -0.0039369403 -0.0064628151 -0.0069248155 0.0015768096 -12.505179 0 33900 -12.505179 -12.505179 -6.0248222e-05 -1.8958464e-05 -5.2742755e-05 -0.00010904345 -12.505179 0 34000 -12.505179 -12.505179 1.4503761e-07 1.1132112e-06 -4.9214655e-08 -6.2888372e-07 -12.505179 0 34022 -12.505179 -12.505179 5.545223e-10 5.43147e-09 -1.2115804e-10 -3.646745e-09 -12.505179 0 Loop time of 0.910133 on 1 procs for 366 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5051779452 -12.5051788587 -12.5051788587 Force two-norm initial, final = 0.00433261 1.69256e-10 Force max component initial, final = 0.00384253 3.95876e-11 Final line search alpha, max atom move = 0.5 1.97938e-11 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86608 | 0.86608 | 0.86608 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010621 | 0.010621 | 0.010621 | 0.0 | 1.17 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.03271 | | | 3.59 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 34022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34022 -12.505476 -12.505476 -0.48689812 0.34415191 -0.51290653 -1.2919398 -12.505476 0 34100 -12.505477 -12.505477 0.030355513 0.073468163 0.032896346 -0.01529797 -12.505477 0 34200 -12.505477 -12.505477 -0.0013909889 -0.0093811377 -0.0019112097 0.0071193806 -12.505477 0 34300 -12.505477 -12.505477 -3.2794435e-05 7.8522185e-08 0.00077822705 -0.00087668888 -12.505477 0 34400 -12.505477 -12.505477 -2.7755928e-06 2.7098183e-05 -3.6213915e-05 7.8895417e-07 -12.505477 0 34433 -12.505477 -12.505477 1.9971467e-09 3.6091161e-08 -3.5381211e-07 3.2371239e-07 -12.505477 0 Loop time of 1.2902 on 1 procs for 411 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5054763743 -12.5054774814 -12.5054774814 Force two-norm initial, final = 0.00477405 2.08449e-09 Force max component initial, final = 0.00423057 1.15857e-09 Final line search alpha, max atom move = 0.5 5.79286e-10 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2406 | 1.2406 | 1.2406 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011654 | 0.011654 | 0.011654 | 0.0 | 0.90 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.03718 | | | 2.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 34433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34433 -12.505802 -12.505802 -0.53089575 0.37780587 -0.56188864 -1.4086045 -12.505802 0 34500 -12.505804 -12.505804 -0.062872147 -0.054835395 -0.065014531 -0.068766514 -12.505804 0 34600 -12.505804 -12.505804 -0.019849119 -0.0038162218 -0.017052491 -0.038678645 -12.505804 0 34700 -12.505804 -12.505804 6.4299357e-05 0.0063858162 0.0013943763 -0.0075872944 -12.505804 0 34800 -12.505804 -12.505804 -0.0013689214 -0.0029927862 -0.0017955374 0.00068155954 -12.505804 0 34900 -12.505804 -12.505804 -0.0012411792 -0.0010050573 -0.001396686 -0.0013217942 -12.505804 0 35000 -12.505804 -12.505804 -0.00022724054 0.00024022707 -6.9415851e-05 -0.00085253285 -12.505804 0 35100 -12.505804 -12.505804 0.00014102142 0.00039325401 0.00038473999 -0.00035492974 -12.505804 0 35150 -12.505804 -12.505804 5.1751792e-09 3.1670994e-06 -1.771242e-06 -1.3803318e-06 -12.505804 0 Loop time of 2.50424 on 1 procs for 717 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5058024969 -12.5058038132 -12.5058038132 Force two-norm initial, final = 0.0052101 6.1379e-08 Force max component initial, final = 0.00461252 1.16931e-08 Final line search alpha, max atom move = 0.5 5.84653e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3814 | 2.3814 | 2.3814 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 0.74 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.04 Other | | 0.1032 | | | 4.12 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 35150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35150 -12.506156 -12.506156 -0.5741257 0.41170434 -0.61088459 -1.5231969 -12.506156 0 35200 -12.506157 -12.506157 -0.074547464 -0.1255996 -0.12094195 0.02289916 -12.506157 0 35300 -12.506157 -12.506157 0.052840517 0.053023863 0.053920106 0.051577582 -12.506157 0 35400 -12.506157 -12.506157 -0.0012679355 0.0014025367 0.0029278124 -0.0081341556 -12.506157 0 35500 -12.506157 -12.506157 -0.0017964619 -0.0047109058 -0.0028268114 0.0021483315 -12.506157 0 35600 -12.506157 -12.506157 -0.00018490271 8.4826018e-05 -0.00086875091 0.00022921676 -12.506157 0 35610 -12.506157 -12.506157 0.00044734356 0.0011696113 -0.00082027843 0.00099269785 -12.506157 0 Loop time of 1.90814 on 1 procs for 460 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 = -12.5061559012 -12.5061574412 -12.5061574412 Force two-norm initial, final = 0.0056401 5.70945e-06 Force max component initial, final = 0.00498766 3.82976e-06 Final line search alpha, max atom move = 1 3.82976e-06 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8274 | 1.8274 | 1.8274 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 0.62 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.04 Other | | 0.06806 | | | 3.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 35610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35610 -12.506536 -12.506536 -0.6160503 0.44703087 -0.66070215 -1.6344796 -12.506536 0 35700 -12.506538 -12.506538 0.10410156 0.076409546 0.11607855 0.11981657 -12.506538 0 35800 -12.506538 -12.506538 0.032600249 0.017634255 0.029386795 0.050779697 -12.506538 0 35900 -12.506538 -12.506538 -0.0035993835 -0.0046348896 -0.013426898 0.0072636374 -12.506538 0 36000 -12.506538 -12.506538 0.00016593993 0.001008276 0.00044527261 -0.00095572884 -12.506538 0 36100 -12.506538 -12.506538 -0.0017695165 -0.0033055319 -0.0014264863 -0.00057653132 -12.506538 0 36200 -12.506538 -12.506538 1.2377667e-05 0.00013217072 -9.6495223e-05 1.4575018e-06 -12.506538 0 36300 -12.506538 -12.506538 1.348022e-05 1.1288906e-06 2.5626903e-05 1.3684866e-05 -12.506538 0 36340 -12.506538 -12.506538 1.2942665e-05 -3.5908649e-05 -3.0222809e-06 7.7758927e-05 -12.506538 0 Loop time of 1.69454 on 1 procs for 730 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5065361204 -12.5065378975 -12.5065378975 Force two-norm initial, final = 0.00606235 2.80898e-07 Force max component initial, final = 0.00535195 2.54615e-07 Final line search alpha, max atom move = 1 2.54615e-07 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6177 | 1.6177 | 1.6177 | 0.0 | 95.47 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.04 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.03 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.05768 | | | 3.40 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 36340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36340 -12.506943 -12.506943 -0.65790392 0.48027506 -0.70887961 -1.7451072 -12.506943 0 36400 -12.506945 -12.506945 0.00078023445 0.065412933 -0.0060422874 -0.057029943 -12.506945 0 36500 -12.506945 -12.506945 -0.0044784344 0.034883933 -0.014952421 -0.033366815 -12.506945 0 36600 -12.506945 -12.506945 -0.0031593688 -0.0049956299 0.0020368156 -0.0065192922 -12.506945 0 36700 -12.506945 -12.506945 1.6071362e-05 1.1262029e-05 3.416464e-05 2.7874166e-06 -12.506945 0 36800 -12.506945 -12.506945 -0.00011555879 -0.001884974 -0.0017963166 0.0033346142 -12.506945 0 36900 -12.506945 -12.506945 -0.0031563032 -0.0027117768 -0.00380496 -0.0029521728 -12.506945 0 37000 -12.506945 -12.506945 -9.3423114e-05 0.0013499146 -0.0003512073 -0.0012789766 -12.506945 0 37049 -12.506945 -12.506945 1.8614803e-06 0.00010973595 -8.695136e-05 -1.7200146e-05 -12.506945 0 Loop time of 1.80829 on 1 procs for 709 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5069426296 -12.5069446542 -12.5069446542 Force two-norm initial, final = 0.00647887 8.7265e-07 Force max component initial, final = 0.00571407 3.59301e-07 Final line search alpha, max atom move = 0.5 1.79651e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7068 | 1.7068 | 1.7068 | 0.0 | 94.39 Neigh | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.04 Comm | 0.033651 | 0.033651 | 0.033651 | 0.0 | 1.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.0661 | | | 3.66 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 37049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37049 -12.507384 -12.507384 -2.0631846 -0.23588751 -2.2614342 -3.6922321 -12.507384 0 37100 -12.507389 -12.507389 0.020129205 0.036830716 -0.15935259 0.18290949 -12.507389 0 37200 -12.507389 -12.507389 -0.018029867 -0.12769532 0.0076138954 0.065991819 -12.507389 0 37300 -12.507389 -12.507389 -0.021489133 -0.025055095 -0.041808599 0.0023962967 -12.507389 0 37400 -12.507389 -12.507389 -0.0017033941 -0.0021389662 -0.0032867712 0.00031555521 -12.507389 0 37500 -12.507389 -12.507389 -0.00011127014 0.00067096475 0.00072481349 -0.0017295887 -12.507389 0 37600 -12.507389 -12.507389 9.6660526e-05 0.0002440311 0.0003025943 -0.00025664382 -12.507389 0 37700 -12.507389 -12.507389 0.00012527524 0.00016664435 0.00019262466 1.6556721e-05 -12.507389 0 37760 -12.507389 -12.507389 -2.9653091e-09 3.6820603e-07 9.9351479e-08 -4.7645344e-07 -12.507389 0 Loop time of 1.78813 on 1 procs for 711 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5073838069 -12.5073893018 -12.5073893018 Force two-norm initial, final = 0.0142917 6.22467e-09 Force max component initial, final = 0.0120893 1.56001e-09 Final line search alpha, max atom move = 0.5 7.80004e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7098 | 1.7098 | 1.7098 | 0.0 | 95.62 Neigh | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 1.07 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.06 Other | | 0.05696 | | | 3.19 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 37760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37760 -12.50786 -12.50786 -0.74917414 0.55536139 -0.82322326 -1.9796606 -12.50786 0 37800 -12.507862 -12.507862 0.10487922 0.18166163 0.10085349 0.032122549 -12.507862 0 37900 -12.507863 -12.507863 0.04283201 0.11228772 0.040052897 -0.023844581 -12.507863 0 38000 -12.507863 -12.507863 0.013431374 0.01615435 0.03193822 -0.0077984476 -12.507863 0 38100 -12.507863 -12.507863 0.0043425845 0.0059118391 0.012605061 -0.005489146 -12.507863 0 38200 -12.507863 -12.507863 -0.00083392967 -0.0014027768 -0.0020409942 0.00094198198 -12.507863 0 38300 -12.507863 -12.507863 0.0012683637 0.0010616627 0.0019823851 0.0007610434 -12.507863 0 38400 -12.507863 -12.507863 -1.8647608e-05 1.7712734e-05 -1.4306001e-05 -5.9349556e-05 -12.507863 0 38500 -12.507863 -12.507863 4.2337088e-06 -2.2528617e-05 4.2498889e-05 -7.2691458e-06 -12.507863 0 38600 -12.507863 -12.507863 -3.9718701e-06 -2.059617e-06 -6.2129096e-06 -3.6430836e-06 -12.507863 0 38700 -12.507863 -12.507863 1.125875e-07 -1.6982093e-07 4.1143479e-07 9.6148656e-08 -12.507863 0 38800 -12.507863 -12.507863 1.9636043e-07 9.9364826e-07 -1.3754586e-08 -3.9081239e-07 -12.507863 0 38815 -12.507863 -12.507863 -1.6732673e-08 -3.6720129e-08 1.5670035e-09 -1.5044894e-08 -12.507863 0 Loop time of 3.01974 on 1 procs for 1055 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5078601237 -12.5078627057 -12.5078627057 Force two-norm initial, final = 0.00737887 5.37129e-10 Force max component initial, final = 0.00648149 1.32517e-10 Final line search alpha, max atom move = 0.5 6.62584e-11 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8548 | 2.8548 | 2.8548 | 0.0 | 94.54 Neigh | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.02 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 0.95 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.05 Other | | 0.1338 | | | 4.43 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 38815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38815 -12.508358 -12.508358 -0.78731605 0.59108345 -0.87247126 -2.0805603 -12.508358 0 38900 -12.508361 -12.508361 0.053573915 -0.008646435 0.04171355 0.12765463 -12.508361 0 39000 -12.508361 -12.508361 0.02157958 0.02804067 0.077994961 -0.041296891 -12.508361 0 39100 -12.508361 -12.508361 -0.0020785689 -0.0071355798 -0.0023136239 0.0032134969 -12.508361 0 39200 -12.508361 -12.508361 -0.00052482847 -0.002921717 0.001445714 -9.848242e-05 -12.508361 0 39298 -12.508361 -12.508361 -0.00013969756 0.00032954957 -0.00034910289 -0.00039953936 -12.508361 0 Loop time of 1.31591 on 1 procs for 483 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 = -12.5083577568 -12.5083606133 -12.5083606133 Force two-norm initial, final = 0.00776972 3.45378e-06 Force max component initial, final = 0.00681167 1.30808e-06 Final line search alpha, max atom move = 1 1.30808e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 94.76 Neigh | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 1.00 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.05416 | | | 4.12 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 39298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39298 -12.508895 -12.508895 0.52603872 2.2113449 -0.26341632 -0.36981239 -12.508895 0 39300 -12.508895 -12.508895 0.018522374 -0.15884456 0.014074048 0.20033763 -12.508895 0 39400 -12.508896 -12.508896 0.01328142 0.0056880599 0.0095812953 0.024574904 -12.508896 0 39500 -12.508896 -12.508896 0.0014298002 0.0015578837 -0.00044279323 0.0031743101 -12.508896 0 39600 -12.508896 -12.508896 -0.00014435394 -0.00013354441 -0.0018164804 0.001516963 -12.508896 0 39700 -12.508896 -12.508896 5.8956036e-05 0.00039309782 -0.00018268941 -3.3540298e-05 -12.508896 0 39800 -12.508896 -12.508896 1.6158884e-05 0.00019254695 -1.8481424e-05 -0.00012558887 -12.508896 0 39899 -12.508896 -12.508896 7.1169495e-05 0.00011601662 6.0418837e-06 9.1449986e-05 -12.508896 0 Loop time of 1.23944 on 1 procs for 601 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 = -12.5088945456 -12.5088959669 -12.5088959669 Force two-norm initial, final = 0.00749245 4.90275e-07 Force max component initial, final = 0.00723966 3.79815e-07 Final line search alpha, max atom move = 1 3.79815e-07 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015646 | 0.015646 | 0.015646 | 0.0 | 1.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.04618 | | | 3.73 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39899 -12.509453 -12.509453 -0.86686934 0.6536671 -0.97309681 -2.2811783 -12.509453 0 39900 -12.509454 -12.509454 0.39940643 0.84781206 0.24902105 0.10138618 -12.509454 0 40000 -12.509457 -12.509457 0.16575471 0.13208996 0.13078409 0.23439007 -12.509457 0 40100 -12.509457 -12.509457 0.030842149 0.0093665642 0.038099009 0.045060872 -12.509457 0 40200 -12.509457 -12.509457 0.0080112214 -0.0047926367 0.01653691 0.012289391 -12.509457 0 40300 -12.509457 -12.509457 -0.0032989197 -0.0063747511 -0.00064311005 -0.002878898 -12.509457 0 40389 -12.509457 -12.509457 -2.7252349e-05 -0.00037009625 -0.00011871265 0.00040705186 -12.509457 0 Loop time of 1.11132 on 1 procs for 490 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5094533846 -12.5094568141 -12.5094568141 Force two-norm initial, final = 0.0085418 1.87894e-06 Force max component initial, final = 0.0074684 1.33266e-06 Final line search alpha, max atom move = 1 1.33266e-06 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 95.04 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.10 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 1.21 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.03979 | | | 3.58 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 40389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40389 -12.510035 -12.510035 -0.90020694 0.68991704 -1.0218255 -2.3687123 -12.510035 0 40400 -12.510038 -12.510038 1.1533955 0.58712844 1.0110937 1.8619644 -12.510038 0 40500 -12.510039 -12.510039 0.0043436411 0.007042695 -0.00022763134 0.0062158597 -12.510039 0 40600 -12.510039 -12.510039 -0.00098323393 -0.00040400471 -0.0028208831 0.00027518599 -12.510039 0 40700 -12.510039 -12.510039 4.4881145e-05 0.00010611768 -0.00014961642 0.00017814218 -12.510039 0 40744 -12.510039 -12.510039 -3.4149547e-07 1.5756888e-08 -4.4035009e-07 -5.9989321e-07 -12.510039 0 Loop time of 0.833353 on 1 procs for 355 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5100354814 -12.5100391884 -12.5100391884 Force two-norm initial, final = 0.00889289 1.30296e-07 Force max component initial, final = 0.00775475 3.15194e-08 Final line search alpha, max atom move = 0.5 1.57597e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78965 | 0.78965 | 0.78965 | 0.0 | 94.76 Neigh | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 1.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.03134 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 40744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40744 -12.510638 -12.510638 -0.93154033 0.72746897 -1.070104 -2.451986 -12.510638 0 40800 -12.510642 -12.510642 -0.074944897 -0.11079378 -0.16841951 0.054378607 -12.510642 0 40900 -12.510642 -12.510642 -0.036911838 -0.048703799 -0.0829487 0.020916984 -12.510642 0 41000 -12.510642 -12.510642 -0.014723675 -0.025622485 -0.026399824 0.0078512836 -12.510642 0 41100 -12.510642 -12.510642 0.00025650705 0.014522412 0.0083549508 -0.022107841 -12.510642 0 41200 -12.510642 -12.510642 6.3166886e-05 -0.0014850678 0.001024739 0.00064982945 -12.510642 0 41300 -12.510642 -12.510642 -3.7667487e-05 1.3688112e-05 -1.8843625e-05 -0.00010784695 -12.510642 0 41360 -12.510642 -12.510642 -1.575233e-05 -2.5046156e-05 -2.7330944e-05 5.1201092e-06 -12.510642 0 Loop time of 1.32732 on 1 procs for 616 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 = -12.5106379816 -12.5106419617 -12.5106419617 Force two-norm initial, final = 0.00923201 1.29865e-07 Force max component initial, final = 0.00802713 8.94719e-08 Final line search alpha, max atom move = 1 8.94719e-08 Iterations, force evaluations = 616 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 95.19 Neigh | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 1.20 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.0461 | | | 3.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 41360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41360 -12.51126 -12.51126 -0.96085711 0.7650865 -1.1182618 -2.529396 -12.51126 0 41400 -12.511264 -12.511264 0.0014098225 0.017466859 0.00060456485 -0.013841956 -12.511264 0 41500 -12.511264 -12.511264 0.0032656086 0.0020422745 0.011456794 -0.0037022425 -12.511264 0 41600 -12.511264 -12.511264 0.0041778003 0.0039076261 0.0033823207 0.0052434541 -12.511264 0 41700 -12.511264 -12.511264 0.00019015633 0.0003347616 -0.0048556235 0.0050913309 -12.511264 0 41800 -12.511264 -12.511264 -0.00041777787 -0.00083654429 -0.00068509735 0.00026830803 -12.511264 0 41900 -12.511264 -12.511264 6.3951294e-05 0.00021143203 -0.00021016103 0.00019058288 -12.511264 0 42000 -12.511264 -12.511264 -8.9231774e-06 0.0003961286 -0.00029932032 -0.00012357781 -12.511264 0 42055 -12.511264 -12.511264 9.3079042e-05 0.0001997817 0.00015823963 -7.8784199e-05 -12.511264 0 Loop time of 1.4554 on 1 procs for 695 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 = -12.5112596388 -12.5112638852 -12.5112638852 Force two-norm initial, final = 0.00955399 8.86228e-07 Force max component initial, final = 0.00828028 6.53978e-07 Final line search alpha, max atom move = 1 6.53978e-07 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 95.25 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Comm | 0.016816 | 0.016816 | 0.016816 | 0.0 | 1.16 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.05 Other | | 0.05057 | | | 3.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 42055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42055 -12.511899 -12.511899 -0.98780086 0.80343076 -1.1658791 -2.6009542 -12.511899 0 42100 -12.511903 -12.511903 -0.020309956 -0.042538546 -0.022009298 0.0036179754 -12.511903 0 42200 -12.511904 -12.511904 -0.002529596 -0.0067325979 -0.0035616925 0.0027055023 -12.511904 0 42300 -12.511904 -12.511904 -0.003331412 -0.0030430563 0.0057449737 -0.012696153 -12.511904 0 42400 -12.511904 -12.511904 -0.00052705477 1.6949168e-05 -0.0019634868 0.00036537329 -12.511904 0 42500 -12.511904 -12.511904 -0.0013001359 -0.00065869002 -3.0434347e-05 -0.0032112832 -12.511904 0 42600 -12.511904 -12.511904 4.2957591e-05 4.4744717e-05 4.169137e-05 4.2436686e-05 -12.511904 0 42700 -12.511904 -12.511904 -2.4403331e-06 -3.9553218e-06 -4.6087051e-06 1.2430275e-06 -12.511904 0 42800 -12.511904 -12.511904 -2.4982166e-08 -3.5256749e-08 -5.8448053e-08 1.8758303e-08 -12.511904 0 42807 -12.511904 -12.511904 4.1366195e-09 -1.8433918e-08 1.7310297e-08 1.3533479e-08 -12.511904 0 Loop time of 1.68195 on 1 procs for 752 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 = -12.5118990788 -12.51190358 -12.51190358 Force two-norm initial, final = 0.00985897 1.03409e-10 Force max component initial, final = 0.00851426 6.03407e-11 Final line search alpha, max atom move = 1 6.03407e-11 Iterations, force evaluations = 752 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.602 | 1.602 | 1.602 | 0.0 | 95.25 Neigh | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Comm | 0.019898 | 0.019898 | 0.019898 | 0.0 | 1.18 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.07 Other | | 0.05781 | | | 3.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 42807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42807 -12.512555 -12.512555 -1.0124911 0.84183777 -1.2134369 -2.6658741 -12.512555 0 42900 -12.51256 -12.51256 -0.002854326 0.043869455 -0.041519159 -0.010913275 -12.51256 0 43000 -12.51256 -12.51256 -0.00051524706 -0.0013598256 -0.00034003227 0.00015411672 -12.51256 0 43100 -12.51256 -12.51256 -0.00056927455 0.00025774986 -0.00091107578 -0.0010544977 -12.51256 0 43200 -12.51256 -12.51256 -0.0030159941 -0.0087149329 -0.0013967382 0.001063689 -12.51256 0 43300 -12.51256 -12.51256 -0.00027490844 -0.00035051638 -0.00047456693 3.5799256e-07 -12.51256 0 43386 -12.51256 -12.51256 -5.7318313e-05 7.384826e-06 -7.93706e-05 -9.9969164e-05 -12.51256 0 Loop time of 1.32315 on 1 procs for 579 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 = -12.5125547851 -12.5125595265 -12.5125595265 Force two-norm initial, final = 0.0101449 4.19252e-07 Force max component initial, final = 0.00872649 3.27242e-07 Final line search alpha, max atom move = 1 3.27242e-07 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 95.23 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.08 Comm | 0.015435 | 0.015435 | 0.015435 | 0.0 | 1.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.04566 | | | 3.45 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 43386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43386 -12.513225 -12.513225 -1.0344701 0.88094749 -1.2604285 -2.7239292 -12.513225 0 43400 -12.513229 -12.513229 -0.010855103 -0.037890486 -0.061976466 0.067301643 -12.513229 0 43500 -12.51323 -12.51323 0.025426542 0.016896986 0.024795966 0.034586675 -12.51323 0 43600 -12.51323 -12.51323 0.0031604468 0.0017447487 0.00093187046 0.0068047212 -12.51323 0 43700 -12.51323 -12.51323 0.00098003834 -0.0041485316 -0.0019775188 0.0090661655 -12.51323 0 43800 -12.51323 -12.51323 -0.0028786185 -0.0022252149 -0.0030169717 -0.0033936689 -12.51323 0 43900 -12.51323 -12.51323 -0.0002457657 -0.00074164964 -0.0018079881 0.0018123406 -12.51323 0 44000 -12.51323 -12.51323 0.00015554357 0.00026671351 1.9679307e-05 0.00018023788 -12.51323 0 44092 -12.51323 -12.51323 -3.7156928e-09 8.4525003e-08 3.0057532e-09 -9.8677835e-08 -12.51323 0 Loop time of 1.67353 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5132250904 -12.5132300539 -12.5132300539 Force two-norm initial, final = 0.010411 2.75515e-08 Force max component initial, final = 0.00891622 7.09033e-09 Final line search alpha, max atom move = 0.5 3.54517e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 94.08 Neigh | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.11 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 1.21 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.07571 | | | 4.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 44092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44092 -12.513908 -12.513908 -1.053424 0.92054159 -1.3066793 -2.7741343 -12.513908 0 44100 -12.513912 -12.513912 0.16743309 0.21158716 0.15422359 0.1364885 -12.513912 0 44200 -12.513913 -12.513913 -0.0041141051 -0.0056384878 -0.0094270223 0.0027231948 -12.513913 0 44300 -12.513913 -12.513913 -0.0012357574 -0.0034432 -0.0013811741 0.0011171021 -12.513913 0 44400 -12.513913 -12.513913 -0.00015414725 -0.00053471358 -0.00039096753 0.00046323935 -12.513913 0 44447 -12.513913 -12.513913 -4.1835852e-09 -5.5229354e-07 -3.0402219e-07 8.4376497e-07 -12.513913 0 Loop time of 0.959545 on 1 procs for 355 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5139081653 -12.5139133286 -12.5139133286 Force two-norm initial, final = 0.0106545 2.10395e-08 Force max component initial, final = 0.00908025 4.28004e-09 Final line search alpha, max atom move = 0.5 2.14002e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92018 | 0.92018 | 0.92018 | 0.0 | 95.90 Neigh | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.20 Comm | 0.0093093 | 0.0093093 | 0.0093093 | 0.0 | 0.97 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.05 Other | | 0.02755 | | | 2.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 44447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44447 -12.514602 -12.514602 -1.069276 0.96064128 -1.3523226 -2.8161467 -12.514602 0 44500 -12.514607 -12.514607 -0.00075670788 -0.02373907 0.0095057269 0.011963219 -12.514607 0 44600 -12.514607 -12.514607 -0.0094781186 -0.020908982 0.0037223915 -0.011247766 -12.514607 0 44700 -12.514607 -12.514607 0.00080466855 -0.0001822607 0.0003411368 0.0022551296 -12.514607 0 44800 -12.514607 -12.514607 1.1069564e-05 0.00045493036 0.00020592266 -0.00062764433 -12.514607 0 44900 -12.514607 -12.514607 1.7717459e-05 1.9484679e-05 2.4961278e-05 8.7064211e-06 -12.514607 0 45000 -12.514607 -12.514607 -1.1993254e-05 -3.8023242e-06 -1.0969391e-05 -2.1208048e-05 -12.514607 0 45100 -12.514607 -12.514607 -2.8588692e-09 1.7663546e-09 -1.423997e-08 3.8970079e-09 -12.514607 0 45165 -12.514607 -12.514607 -1.1799609e-10 -7.0699477e-10 -9.134215e-10 1.266428e-09 -12.514607 0 Loop time of 1.74498 on 1 procs for 718 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5146020073 -12.5146073439 -12.5146073439 Force two-norm initial, final = 0.0108746 1.07677e-11 Force max component initial, final = 0.00921744 4.14514e-12 Final line search alpha, max atom move = 0.5 2.07257e-12 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 94.56 Neigh | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.09 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 1.08 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.0734 | | | 4.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 45165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45165 -12.515304 -12.515304 -1.0817037 1.0012335 -1.3971593 -2.8491854 -12.515304 0 45200 -12.51531 -12.51531 -0.18892015 0.022312403 -0.19981828 -0.38925458 -12.51531 0 45300 -12.51531 -12.51531 -0.0081812775 -0.025484411 0.0062172889 -0.0052767108 -12.51531 0 45400 -12.51531 -12.51531 -0.0033442803 0.0046403846 -0.0066115709 -0.0080616544 -12.51531 0 45500 -12.51531 -12.51531 -0.0033011568 -0.002205176 -0.0021899537 -0.0055083409 -12.51531 0 45600 -12.51531 -12.51531 -0.0011559108 -0.0013607767 -0.001035689 -0.0010712667 -12.51531 0 45642 -12.51531 -12.51531 -9.8380498e-05 -0.00073203408 -0.00031483314 0.00075172573 -12.51531 0 Loop time of 1.04128 on 1 procs for 477 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 = -12.5153044286 -12.5153099083 -12.5153099083 Force two-norm initial, final = 0.0110693 3.68937e-06 Force max component initial, final = 0.00932524 2.46038e-06 Final line search alpha, max atom move = 1 2.46038e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98808 | 0.98808 | 0.98808 | 0.0 | 94.89 Neigh | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.16 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 1.22 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.03804 | | | 3.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 45642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45642 -12.516024 -12.516024 -1.7769693 -0.10366667 -1.4413818 -3.7858594 -12.516024 0 45700 -12.516031 -12.516031 -0.052927284 -0.061237489 -0.049938299 -0.047606066 -12.516031 0 45800 -12.516031 -12.516031 -0.035703712 -0.021906406 -0.037775348 -0.047429383 -12.516031 0 45900 -12.516031 -12.516031 -0.018126703 -0.021874951 -0.025809109 -0.0066960501 -12.516031 0 46000 -12.516031 -12.516031 0.00054154176 0.0017880028 -0.0015081657 0.0013447882 -12.516031 0 46100 -12.516031 -12.516031 -0.00081195964 -0.00014932665 0.0023763151 -0.0046628674 -12.516031 0 46200 -12.516031 -12.516031 0.0006972063 -0.00020498601 0.0016106071 0.00068599783 -12.516031 0 46300 -12.516031 -12.516031 -0.00055184254 -0.00055209634 -0.0012278818 0.00012445047 -12.516031 0 46400 -12.516031 -12.516031 0.0082591374 0.0077164076 0.0084260068 0.0086349978 -12.516031 0 46500 -12.516031 -12.516031 0.00025273753 0.00027130711 -0.00048433243 0.0009712379 -12.516031 0 46600 -12.516031 -12.516031 -0.00012444603 -0.00029878388 -0.00010596242 3.1408206e-05 -12.516031 0 46700 -12.516031 -12.516031 -3.3190519e-07 -5.4668658e-06 -1.0334705e-05 1.4805856e-05 -12.516031 0 46705 -12.516031 -12.516031 2.1455005e-05 2.3252553e-05 1.9922366e-05 2.1190096e-05 -12.516031 0 Loop time of 2.77596 on 1 procs for 1063 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5160235945 -12.5160311481 -12.5160311481 Force two-norm initial, final = 0.013438 1.58282e-07 Force max component initial, final = 0.0123905 7.60971e-08 Final line search alpha, max atom move = 0.5 3.80486e-08 Iterations, force evaluations = 1063 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6619 | 2.6619 | 2.6619 | 0.0 | 95.89 Neigh | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.04 Comm | 0.027846 | 0.027846 | 0.027846 | 0.0 | 1.00 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.05 Other | | 0.08342 | | | 3.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 46705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46705 -12.516751 -12.516751 -1.1047509 1.0780181 -1.4878226 -2.9044482 -12.516751 0 46800 -12.516757 -12.516757 0.030254108 0.048810122 0.024442072 0.01751013 -12.516757 0 46900 -12.516757 -12.516757 0.0025168602 0.0056737381 0.0023427393 -0.00046589698 -12.516757 0 47000 -12.516757 -12.516757 0.001168002 0.006784234 0.00089492588 -0.0041751538 -12.516757 0 47100 -12.516757 -12.516757 7.4886463e-05 0.00043214711 -0.0013672226 0.0011597348 -12.516757 0 47164 -12.516757 -12.516757 -4.2330822e-05 -7.8479144e-05 -0.00018203766 0.00013352434 -12.516757 0 Loop time of 0.904871 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 = -12.5167513252 -12.5167570214 -12.5167570214 Force two-norm initial, final = 0.0114269 8.94744e-07 Force max component initial, final = 0.00950523 5.95733e-07 Final line search alpha, max atom move = 1 5.95733e-07 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85798 | 0.85798 | 0.85798 | 0.0 | 94.82 Neigh | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.16 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 1.22 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.05 Other | | 0.03387 | | | 3.74 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 47164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47164 -12.517478 -12.517478 -1.1053676 1.1199413 -1.5297718 -2.9062722 -12.517478 0 47200 -12.517483 -12.517483 0.032528547 0.014595604 0.095060509 -0.012070471 -12.517483 0 47300 -12.517484 -12.517484 0.05668716 0.10734483 0.019825024 0.042891623 -12.517484 0 47400 -12.517484 -12.517484 0.010751291 0.0045510324 0.033009248 -0.0053064065 -12.517484 0 47500 -12.517484 -12.517484 0.0081968779 0.018456257 -0.0041259687 0.010260345 -12.517484 0 47600 -12.517484 -12.517484 -0.0011872754 -0.00074522723 -0.0011357798 -0.0016808193 -12.517484 0 47648 -12.517484 -12.517484 3.3937463e-05 -2.4914856e-05 6.2770443e-05 6.3956802e-05 -12.517484 0 Loop time of 1.19359 on 1 procs for 484 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 = -12.5174781072 -12.5174838331 -12.5174838331 Force two-norm initial, final = 0.0115341 5.92635e-07 Force max component initial, final = 0.00951085 2.09302e-07 Final line search alpha, max atom move = 1 2.09302e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 94.26 Neigh | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.17 Comm | 0.011861 | 0.011861 | 0.011861 | 0.0 | 0.99 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.05 Other | | 0.05388 | | | 4.51 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 47648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47648 -12.518203 -12.518203 -1.1012231 1.1624131 -1.5698716 -2.8962108 -12.518203 0 47700 -12.518208 -12.518208 -0.0034470094 0.098428872 -0.051976917 -0.056792983 -12.518208 0 47800 -12.518208 -12.518208 -0.026471803 0.095846728 -0.11519253 -0.060069603 -12.518208 0 47900 -12.518208 -12.518208 -0.017251849 -0.034961052 -0.010746464 -0.0060480307 -12.518208 0 48000 -12.518209 -12.518209 0.0065395873 -0.012267631 0.018289512 0.01359688 -12.518209 0 48100 -12.518209 -12.518209 -0.0010802177 0.0035316029 -0.0035083995 -0.0032638565 -12.518209 0 48200 -12.518209 -12.518209 -0.00014251012 -0.0001499784 -0.00027520378 -2.3481873e-06 -12.518209 0 48300 -12.518209 -12.518209 -1.1488478e-05 -4.0945271e-05 -2.7060254e-05 3.3540091e-05 -12.518209 0 48318 -12.518209 -12.518209 -7.3318202e-06 -1.6644935e-05 -1.6515336e-05 1.116481e-05 -12.518209 0 Loop time of 1.49487 on 1 procs for 670 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 = -12.5182028384 -12.5182085451 -12.5182085451 Force two-norm initial, final = 0.0116083 8.53654e-08 Force max component initial, final = 0.00947758 5.44655e-08 Final line search alpha, max atom move = 1 5.44655e-08 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4218 | 1.4218 | 1.4218 | 0.0 | 95.11 Neigh | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.12 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 1.13 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.05324 | | | 3.56 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 48318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48318 -12.518922 -12.518922 -1.0922446 1.2051754 -1.6087006 -2.8732086 -12.518922 0 48400 -12.518928 -12.518928 -0.030829556 0.016578668 -0.08622219 -0.022845145 -12.518928 0 48500 -12.518928 -12.518928 0.034165693 0.081736758 0.080103353 -0.059343031 -12.518928 0 48600 -12.518928 -12.518928 0.004428199 -0.014700999 0.010896686 0.01708891 -12.518928 0 48700 -12.518928 -12.518928 -0.010340818 -0.013074249 -0.0076920758 -0.01025613 -12.518928 0 48800 -12.518928 -12.518928 -0.00030339865 -0.0016262521 0.00013168953 0.00058436659 -12.518928 0 48846 -12.518928 -12.518928 -0.0001926919 -4.2539403e-05 -0.00058336409 4.7827786e-05 -12.518928 0 Loop time of 1.47936 on 1 procs for 528 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 = -12.5189222491 -12.5189278879 -12.5189278879 Force two-norm initial, final = 0.0116479 2.04213e-06 Force max component initial, final = 0.00940197 1.90891e-06 Final line search alpha, max atom move = 1 1.90891e-06 Iterations, force evaluations = 528 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3815 | 1.3815 | 1.3815 | 0.0 | 93.39 Neigh | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.10 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 1.66 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.04 Other | | 0.07106 | | | 4.80 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 48846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48846 -12.519633 -12.519633 -1.0781285 1.2481747 -1.6462262 -2.8363339 -12.519633 0 48900 -12.519638 -12.519638 -0.14934575 -0.19760569 -0.2165317 -0.033899866 -12.519638 0 49000 -12.519638 -12.519638 0.0039167878 0.0043424305 0.006023858 0.0013840749 -12.519638 0 49100 -12.519638 -12.519638 -0.011351598 -0.018262995 -0.02366169 0.0078698909 -12.519638 0 49200 -12.519638 -12.519638 -1.3969079e-06 -8.5029029e-06 4.0403743e-06 2.7180505e-07 -12.519638 0 49211 -12.519638 -12.519638 2.9675835e-05 2.9758041e-06 3.1437679e-06 8.2907934e-05 -12.519638 0 Loop time of 0.696746 on 1 procs for 365 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5196328368 -12.5196383548 -12.5196383548 Force two-norm initial, final = 0.0116514 4.47083e-07 Force max component initial, final = 0.00928098 2.71292e-07 Final line search alpha, max atom move = 0.5 1.35646e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65384 | 0.65384 | 0.65384 | 0.0 | 93.84 Neigh | 0.008085 | 0.008085 | 0.008085 | 0.0 | 1.16 Comm | 0.0081546 | 0.0081546 | 0.0081546 | 0.0 | 1.17 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.02619 | | | 3.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 49211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49211 -12.520331 -12.520331 -1.0579819 1.2914262 -1.6805836 -2.7847883 -12.520331 0 49300 -12.520336 -12.520336 0.0086417836 0.024259831 0.039068717 -0.037403198 -12.520336 0 49400 -12.520336 -12.520336 -0.054439287 -0.052582901 -0.070624658 -0.0401103 -12.520336 0 49500 -12.520336 -12.520336 0.0033206829 0.0016982099 -0.0053966212 0.01366046 -12.520336 0 49600 -12.520336 -12.520336 -0.0029901602 0.0020432867 0.0014622243 -0.012475992 -12.520336 0 49700 -12.520336 -12.520336 0.0002928096 0.00019576711 0.00011564196 0.00056701972 -12.520336 0 49800 -12.520336 -12.520336 -2.5999959e-05 -3.5598829e-05 -3.0541466e-05 -1.1859582e-05 -12.520336 0 49820 -12.520336 -12.520336 5.8024239e-05 0.00011492208 8.4570094e-05 -2.5419456e-05 -12.520336 0 Loop time of 1.23156 on 1 procs for 609 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 = -12.5203308533 -12.5203362005 -12.5203362005 Force two-norm initial, final = 0.0116152 4.83028e-07 Force max component initial, final = 0.00911199 3.76007e-07 Final line search alpha, max atom move = 1 3.76007e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 94.39 Neigh | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.15 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 1.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.08 Other | | 0.04944 | | | 4.01 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 49820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49820 -12.521012 -12.521012 -1.032081 1.334836 -1.7132203 -2.7178587 -12.521012 0 49900 -12.521017 -12.521017 0.033794721 0.21774812 0.0086909253 -0.12505489 -12.521017 0 50000 -12.521017 -12.521017 0.017224799 0.01647808 0.020744284 0.014452033 -12.521017 0 50100 -12.521017 -12.521017 0.0022713167 -0.0082941777 0.0019890559 0.013119072 -12.521017 0 50200 -12.521017 -12.521017 0.0010788118 0.0032428339 0.00074217814 -0.00074857658 -12.521017 0 50300 -12.521017 -12.521017 -0.0018808212 -0.0017476749 -0.0020576123 -0.0018371763 -12.521017 0 50340 -12.521017 -12.521017 0.0003181077 -0.00020416082 0.00016091473 0.0009975692 -12.521017 0 Loop time of 1.53949 on 1 procs for 520 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 = -12.521012321 -12.521017441 -12.521017441 Force two-norm initial, final = 0.011541 3.64902e-06 Force max component initial, final = 0.00889269 3.26403e-06 Final line search alpha, max atom move = 1 3.26403e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 95.22 Neigh | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.14 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 0.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.05741 | | | 3.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 50340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50340 -12.521673 -12.521673 -0.99966951 1.3777825 -1.7433929 -2.6333982 -12.521673 0 50400 -12.521678 -12.521678 -0.084002353 -0.055162707 -0.046465733 -0.15037862 -12.521678 0 50500 -12.521678 -12.521678 0.052608545 0.05658919 0.0694455 0.031790944 -12.521678 0 50600 -12.521678 -12.521678 -0.0096639275 -0.018284214 -0.018951195 0.0082436267 -12.521678 0 50700 -12.521678 -12.521678 -0.0007488466 -0.0017175623 -0.00021339806 -0.00031557939 -12.521678 0 50800 -12.521678 -12.521678 -0.0023300429 -0.0014170781 -0.0026447361 -0.0029283144 -12.521678 0 50900 -12.521678 -12.521678 -3.7909326e-06 5.8497024e-07 -3.9628097e-06 -7.9949583e-06 -12.521678 0 51000 -12.521678 -12.521678 5.9796478e-09 2.0910046e-05 -9.4371246e-06 -1.1454983e-05 -12.521678 0 51046 -12.521678 -12.521678 1.3216579e-10 -6.8386752e-08 3.1313712e-09 6.5651879e-08 -12.521678 0 Loop time of 1.86589 on 1 procs for 706 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5216730191 -12.5216778591 -12.5216778591 Force two-norm initial, final = 0.0114236 1.25116e-09 Force max component initial, final = 0.00861606 2.70961e-10 Final line search alpha, max atom move = 0.5 1.3548e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 95.67 Neigh | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.11 Comm | 0.018853 | 0.018853 | 0.018853 | 0.0 | 1.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Other | | 0.05873 | | | 3.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 51046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51046 -12.522309 -12.522309 -0.96124467 1.4210831 -1.771091 -2.5337262 -12.522309 0 51100 -12.522313 -12.522313 0.15731848 0.1011366 0.03150522 0.33931363 -12.522313 0 51200 -12.522313 -12.522313 0.044821873 0.023265362 0.079758304 0.031441954 -12.522313 0 51300 -12.522313 -12.522313 0.015503964 0.010849075 0.024850795 0.010812022 -12.522313 0 51400 -12.522313 -12.522313 1.1045966e-05 -1.2422941e-07 3.2007271e-05 1.2548558e-06 -12.522313 0 51500 -12.522313 -12.522313 0.00015797962 0.00014212519 0.00012048982 0.00021132384 -12.522313 0 51600 -12.522313 -12.522313 2.1496587e-05 2.7368105e-05 2.7966541e-05 9.1551142e-06 -12.522313 0 51700 -12.522313 -12.522313 2.2701602e-07 8.9873939e-07 2.5753361e-06 -2.7930274e-06 -12.522313 0 51756 -12.522313 -12.522313 -7.8107714e-08 -7.717323e-08 -7.9456377e-08 -7.7693535e-08 -12.522313 0 Loop time of 2.05664 on 1 procs for 710 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 = -12.5223085046 -12.522313013 -12.522313013 Force two-norm initial, final = 0.0112726 4.55407e-10 Force max component initial, final = 0.00828968 2.5996e-10 Final line search alpha, max atom move = 1 2.5996e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9572 | 1.9572 | 1.9572 | 0.0 | 95.16 Neigh | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.07 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 0.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.05 Other | | 0.07887 | | | 3.84 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 51756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51756 -12.522914 -12.522914 -0.91561436 1.4638456 -1.7956606 -2.415028 -12.522914 0 51800 -12.522918 -12.522918 0.22730034 0.10607274 0.352183 0.22364527 -12.522918 0 51900 -12.522918 -12.522918 -0.055439085 0.007409108 -0.17254278 -0.0011835793 -12.522918 0 52000 -12.522918 -12.522918 0.010599065 0.055809447 0.05145138 -0.075463634 -12.522918 0 52100 -12.522918 -12.522918 0.0016786404 -0.014205467 0.012175033 0.0070663554 -12.522918 0 52200 -12.522918 -12.522918 0.00021006825 0.00041775742 3.0453061e-05 0.00018199427 -12.522918 0 52278 -12.522918 -12.522918 -6.8396165e-06 1.8797278e-05 -3.0990068e-05 -8.32606e-06 -12.522918 0 Loop time of 1.13309 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5229141205 -12.5229182508 -12.5229182508 Force two-norm initial, final = 0.0110793 2.30293e-07 Force max component initial, final = 0.00790109 1.01388e-07 Final line search alpha, max atom move = 0.5 5.06941e-08 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 94.48 Neigh | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.16 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 1.28 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.04536 | | | 4.00 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 52278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52278 -12.523485 -12.523485 -0.86283732 1.5061081 -1.817039 -2.277581 -12.523485 0 52300 -12.523488 -12.523488 -0.032947857 0.14257185 -0.061630224 -0.1797852 -12.523488 0 52400 -12.523489 -12.523489 0.015938395 -0.023498575 0.06256094 0.0087528213 -12.523489 0 52500 -12.523489 -12.523489 -0.0025734594 -0.012177106 -0.00010870953 0.0045654379 -12.523489 0 52600 -12.523489 -12.523489 0.0058720216 0.0075436121 -0.00040871629 0.010481169 -12.523489 0 52700 -12.523489 -12.523489 -0.0011471776 -0.0016895758 -0.00069690711 -0.0010550497 -12.523489 0 52800 -12.523489 -12.523489 -1.0465896e-06 7.9129551e-06 -9.7378864e-06 -1.3148376e-06 -12.523489 0 52900 -12.523489 -12.523489 3.0716661e-07 3.5078716e-07 6.6714602e-07 -9.6433361e-08 -12.523489 0 52909 -12.523489 -12.523489 -3.8538027e-06 -3.1703487e-06 -4.7348818e-06 -3.6561777e-06 -12.523489 0 Loop time of 1.48829 on 1 procs for 631 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 = -12.5234850197 -12.5234887308 -12.5234887308 Force two-norm initial, final = 0.0108489 2.21757e-08 Force max component initial, final = 0.00745119 1.54904e-08 Final line search alpha, max atom move = 1 1.54904e-08 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3983 | 1.3983 | 1.3983 | 0.0 | 93.95 Neigh | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.14 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 1.12 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.07019 | | | 4.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 52909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52909 -12.524016 -12.524016 -0.80266583 1.5475977 -1.8348794 -2.1207158 -12.524016 0 53000 -12.524019 -12.524019 -0.10107379 -0.034540306 -0.23031111 -0.038369945 -12.524019 0 53100 -12.524019 -12.524019 0.0036239876 0.0076228337 0.012131632 -0.0088825033 -12.524019 0 53200 -12.524019 -12.524019 -0.00043923974 -0.00081793487 -0.0021259266 0.0016261423 -12.524019 0 53300 -12.524019 -12.524019 -0.00014740327 -4.1675324e-05 -8.0790472e-05 -0.000319744 -12.524019 0 53311 -12.524019 -12.524019 6.1267661e-05 0.00018907743 5.1262961e-05 -5.6537411e-05 -12.524019 0 Loop time of 0.96804 on 1 procs for 402 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5240161884 -12.5240194482 -12.5240194482 Force two-norm initial, final = 0.0105842 1.01258e-06 Force max component initial, final = 0.00693781 6.18516e-07 Final line search alpha, max atom move = 0.5 3.09258e-07 Iterations, force evaluations = 402 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9066 | 0.9066 | 0.9066 | 0.0 | 93.65 Neigh | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Comm | 0.026604 | 0.026604 | 0.026604 | 0.0 | 2.75 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.06 Other | | 0.03319 | | | 3.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 53311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53311 -12.524502 -12.524502 -0.73486459 1.5883357 -1.8489613 -1.9439681 -12.524502 0 53400 -12.524505 -12.524505 -0.021442021 -0.029155059 -0.017471397 -0.017699608 -12.524505 0 53500 -12.524505 -12.524505 0.0023464447 0.0055838344 0.0057055724 -0.0042500727 -12.524505 0 53600 -12.524505 -12.524505 0.0029525911 0.0028501075 -0.0026788228 0.0086864885 -12.524505 0 53700 -12.524505 -12.524505 0.00042714773 -0.001424386 0.001960848 0.00074498121 -12.524505 0 53800 -12.524505 -12.524505 0.00075957709 0.0010200212 0.00044428699 0.00081442313 -12.524505 0 53900 -12.524505 -12.524505 5.080349e-05 0.00048512375 -0.00010265002 -0.00023006325 -12.524505 0 54000 -12.524505 -12.524505 -2.3228886e-05 1.6718263e-05 1.3208705e-05 -9.9613627e-05 -12.524505 0 54017 -12.524505 -12.524505 6.2875876e-09 -2.49154e-07 2.3050437e-07 3.7512397e-08 -12.524505 0 Loop time of 1.65428 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5245024827 -12.5245052687 -12.5245052687 Force two-norm initial, final = 0.0102908 2.46233e-08 Force max component initial, final = 0.00635943 5.79697e-09 Final line search alpha, max atom move = 0.5 2.89848e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 95.13 Neigh | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.04 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 1.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.06 Other | | 0.05976 | | | 3.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 54017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54017 -12.524939 -12.524939 -0.65949051 1.6274549 -1.8591696 -1.7467568 -12.524939 0 54100 -12.524941 -12.524941 -0.040937002 -0.036537277 -0.038512741 -0.047760989 -12.524941 0 54200 -12.524941 -12.524941 0.00043541819 0.0002836201 0.0010121642 1.0470227e-05 -12.524941 0 54300 -12.524941 -12.524941 -2.352236e-06 -6.173122e-06 -4.6814175e-06 3.7978315e-06 -12.524941 0 54377 -12.524941 -12.524941 6.9302345e-09 3.1203051e-07 1.9110108e-06 -2.2022506e-06 -12.524941 0 Loop time of 1.09085 on 1 procs for 360 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5249386646 -12.5249409697 -12.5249409697 Force two-norm initial, final = 0.009975 1.0005e-08 Force max component initial, final = 0.00608188 7.20425e-09 Final line search alpha, max atom move = 0.5 3.60213e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 94.88 Neigh | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.16 Comm | 0.0091038 | 0.0091038 | 0.0091038 | 0.0 | 0.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.04441 | | | 4.07 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 54377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54377 -12.525323 -12.525323 -0.91852824 0.75074056 -1.8651235 -1.6412018 -12.525323 0 54400 -12.525325 -12.525325 -0.1525064 -0.090838993 -0.17623318 -0.19044702 -12.525325 0 54500 -12.525325 -12.525325 0.018890119 0.020913391 -0.00098614876 0.036743115 -12.525325 0 54600 -12.525325 -12.525325 0.0027077566 0.00015865261 0.010835918 -0.0028713011 -12.525325 0 54700 -12.525325 -12.525325 -0.0027637543 -0.0049616389 -0.0030460643 -0.00028355976 -12.525325 0 54800 -12.525325 -12.525325 -0.00012446348 -8.4778937e-05 -0.00034571724 5.7105752e-05 -12.525325 0 54898 -12.525325 -12.525325 -1.0846775e-05 -1.9281944e-05 -1.515179e-06 -1.1743202e-05 -12.525325 0 Loop time of 1.13854 on 1 procs for 521 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 = -12.5253228299 -12.5253247954 -12.5253247954 Force two-norm initial, final = 0.00856857 2.68074e-07 Force max component initial, final = 0.00610123 6.3072e-08 Final line search alpha, max atom move = 1 6.3072e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0837 | 1.0837 | 1.0837 | 0.0 | 95.19 Neigh | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.09 Comm | 0.012688 | 0.012688 | 0.012688 | 0.0 | 1.11 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.04039 | | | 3.55 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 54898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54898 -12.525651 -12.525651 -0.48996199 1.6907106 -1.8678046 -1.292792 -12.525651 0 54900 -12.525651 -12.525651 -0.1061608 -0.087292398 -0.18587465 -0.045315337 -12.525651 0 55000 -12.525652 -12.525652 6.482082e-05 -0.00048656623 -0.00086679421 0.0015478229 -12.525652 0 55100 -12.525652 -12.525652 0.0058176378 0.0040195005 0.0077201626 0.0057132502 -12.525652 0 55200 -12.525652 -12.525652 -0.00074909207 -0.00067864191 -0.00079158112 -0.00077705318 -12.525652 0 55300 -12.525652 -12.525652 0.00010341258 5.7023203e-05 9.9157273e-05 0.00015405725 -12.525652 0 55373 -12.525652 -12.525652 2.5457513e-06 -2.25052e-05 3.1869656e-06 2.6955488e-05 -12.525652 0 Loop time of 1.21379 on 1 procs for 475 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 = -12.5256506196 -12.5256520042 -12.5256520042 Force two-norm initial, final = 0.00930769 1.16256e-07 Force max component initial, final = 0.00610983 8.81753e-08 Final line search alpha, max atom move = 1 8.81753e-08 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 0.96 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.069 | | | 5.68 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 55373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55373 -12.525913 -12.525913 -0.3913753 1.7243525 -1.8647651 -1.0337133 -12.525913 0 55400 -12.525913 -12.525913 0.065181088 0.079489617 0.11955928 -0.0035056286 -12.525913 0 55500 -12.525913 -12.525913 0.0041189424 0.0054567347 -0.00066579534 0.0075658879 -12.525913 0 55600 -12.525913 -12.525913 0.0019292699 0.0015917951 0.0011239907 0.0030720239 -12.525913 0 55700 -12.525913 -12.525913 2.1885255e-06 -7.6527088e-06 1.0205711e-05 4.0125747e-06 -12.525913 0 55728 -12.525913 -12.525913 -3.2350463e-09 2.8151044e-08 -6.5173811e-10 -3.7204445e-08 -12.525913 0 Loop time of 0.797785 on 1 procs for 355 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5259125087 -12.5259134903 -12.5259134903 Force two-norm initial, final = 0.00899941 1.11668e-08 Force max component initial, final = 0.00609979 2.25635e-09 Final line search alpha, max atom move = 0.5 1.12818e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74674 | 0.74674 | 0.74674 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094571 | 0.0094571 | 0.0094571 | 0.0 | 1.19 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.04094 | | | 5.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 55728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55728 -12.526104 -12.526104 -0.28535253 1.7554903 -1.8569923 -0.75455561 -12.526104 0 55800 -12.526104 -12.526104 -0.0021562433 0.00023341078 -2.0302203e-05 -0.0066818385 -12.526104 0 55900 -12.526104 -12.526104 -0.0033232799 -0.0036490362 -0.003804202 -0.0025166016 -12.526104 0 56000 -12.526104 -12.526104 -1.7041757e-05 -2.7096664e-05 -4.2543801e-05 1.8515196e-05 -12.526104 0 56005 -12.526104 -12.526104 4.2002388e-06 7.6900562e-06 1.1523639e-06 3.7582964e-06 -12.526104 0 Loop time of 0.641614 on 1 procs for 277 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 = -12.5261035852 -12.5261042323 -12.5261042323 Force two-norm initial, final = 0.00873196 3.47447e-08 Force max component initial, final = 0.00607429 2.51531e-08 Final line search alpha, max atom move = 1 2.51531e-08 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61263 | 0.61263 | 0.61263 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069337 | 0.0069337 | 0.0069337 | 0.0 | 1.08 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.05 Other | | 0.02162 | | | 3.37 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 56005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56005 -12.526219 -12.526219 -0.17217114 1.7837157 -1.844369 -0.45586013 -12.526219 0 56100 -12.526219 -12.526219 0.0031971801 -0.014732932 0.0080267643 0.016297708 -12.526219 0 56200 -12.526219 -12.526219 -0.00050601083 0.0020394975 -0.0013311612 -0.0022263687 -12.526219 0 56300 -12.526219 -12.526219 0.00018330054 -0.00033223146 0.00035555514 0.00052657794 -12.526219 0 56400 -12.526219 -12.526219 -1.2419004e-05 8.8623141e-07 -2.4222808e-07 -3.7901014e-05 -12.526219 0 56438 -12.526219 -12.526219 -1.6705401e-05 -1.8839003e-05 -2.5801518e-05 -5.4756826e-06 -12.526219 0 Loop time of 0.984803 on 1 procs for 433 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5262190273 -12.5262194315 -12.5262194315 Force two-norm initial, final = 0.00853029 1.17522e-07 Force max component initial, final = 0.00603295 8.44002e-08 Final line search alpha, max atom move = 0.5 4.22001e-08 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90787 | 0.90787 | 0.90787 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.04897 | | | 4.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 56438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56438 -12.526254 -12.526254 -0.052271641 1.8086345 -1.82687 -0.13857944 -12.526254 0 56500 -12.526255 -12.526255 -0.0085498134 -0.0064766437 -0.016010763 -0.0031620335 -12.526255 0 56600 -12.526255 -12.526255 0.0010536509 0.0036050725 0.003042948 -0.0034870676 -12.526255 0 56700 -12.526255 -12.526255 0.0012436669 0.00053247801 0.0020055999 0.001192923 -12.526255 0 56800 -12.526255 -12.526255 -0.00047886192 -0.0005242311 -0.00028352273 -0.00062883194 -12.526255 0 56900 -12.526255 -12.526255 -2.325934e-05 -5.5978087e-05 -5.6216089e-06 -8.1783245e-06 -12.526255 0 56940 -12.526255 -12.526255 -9.3435286e-07 1.6761995e-05 -1.778013e-05 -1.7849235e-06 -12.526255 0 Loop time of 1.2872 on 1 procs for 502 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 = -12.5262543123 -12.5262545895 -12.5262545895 Force two-norm initial, final = 0.00842159 1.13888e-07 Force max component initial, final = 0.00597568 5.81611e-08 Final line search alpha, max atom move = 1 5.81611e-08 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2265 | 1.2265 | 1.2265 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 0.87 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.04886 | | | 3.80 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 56940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56940 -12.526213 -12.526213 0.06252981 -1.8149336 1.8369913 0.16553171 -12.526213 0 57000 -12.526213 -12.526213 -0.0098924897 -0.022056242 -0.010344647 0.0027234196 -12.526213 0 57100 -12.526213 -12.526213 -8.4720344e-06 1.2328032e-06 1.8964423e-06 -2.8545349e-05 -12.526213 0 57200 -12.526213 -12.526213 1.0804008e-05 2.0698126e-05 3.791528e-06 7.9223696e-06 -12.526213 0 57228 -12.526213 -12.526213 -5.2062105e-06 2.77729e-06 -1.2300507e-05 -6.0954145e-06 -12.526213 0 Loop time of 1.12912 on 1 procs for 288 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 = -12.5262129066 -12.5262131912 -12.5262131912 Force two-norm initial, final = 0.00846497 4.79852e-08 Force max component initial, final = 0.00600877 4.02331e-08 Final line search alpha, max atom move = 1 4.02331e-08 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074534 | 0.0074534 | 0.0074534 | 0.0 | 0.66 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.04 Other | | 0.03552 | | | 3.15 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 57228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57228 -12.526092 -12.526092 0.18249158 -1.7927092 1.8574815 0.48270243 -12.526092 0 57300 -12.526092 -12.526092 -0.016969827 -0.031087547 -0.014132313 -0.005689621 -12.526092 0 57400 -12.526092 -12.526092 0.00017238597 -0.0014955541 -0.0061990165 0.0082117284 -12.526092 0 57500 -12.526092 -12.526092 0.00016090916 0.00030366457 -2.2175428e-05 0.00020123833 -12.526092 0 57554 -12.526092 -12.526092 -8.5036038e-05 -0.00014077536 -9.1614194e-05 -2.2718563e-05 -12.526092 0 Loop time of 0.724945 on 1 procs for 326 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 = -12.5260915635 -12.526091986 -12.526091986 Force two-norm initial, final = 0.00859714 6.75147e-07 Force max component initial, final = 0.00607581 4.60499e-07 Final line search alpha, max atom move = 1 4.60499e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69007 | 0.69007 | 0.69007 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083501 | 0.0083501 | 0.0083501 | 0.0 | 1.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.02592 | | | 3.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 57554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57554 -12.525895 -12.525895 0.29591156 -1.7670775 1.8728334 0.7819787 -12.525895 0 57600 -12.525895 -12.525895 0.041675895 0.039596247 0.059983738 0.0254477 -12.525895 0 57700 -12.525895 -12.525895 0.0091826565 -0.018556081 0.043632849 0.0024712015 -12.525895 0 57800 -12.525896 -12.525896 0.0072767464 0.0041797921 0.0036971319 0.013953315 -12.525896 0 57900 -12.525896 -12.525896 0.002137107 0.0043356556 -0.00076324051 0.0028389061 -12.525896 0 58000 -12.525896 -12.525896 -0.00011626453 -9.6962711e-05 0.00016343194 -0.00041526283 -12.525896 0 58100 -12.525896 -12.525896 -3.4841229e-06 -5.98388e-06 -1.048378e-06 -3.4201109e-06 -12.525896 0 58200 -12.525896 -12.525896 3.2017009e-08 7.5150637e-08 -1.9071787e-08 3.9972177e-08 -12.525896 0 58280 -12.525896 -12.525896 -6.8852097e-11 7.5183188e-10 -4.5469594e-11 -9.1291858e-10 -12.525896 0 Loop time of 1.47422 on 1 procs for 726 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5258948297 -12.5258955049 -12.5258955049 Force two-norm initial, final = 0.0088197 1.70085e-11 Force max component initial, final = 0.00612606 4.11457e-12 Final line search alpha, max atom move = 0.5 2.05728e-12 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3698 | 1.3698 | 1.3698 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033135 | 0.033135 | 0.033135 | 0.0 | 2.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.0703 | | | 4.77 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 58280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58280 -12.525628 -12.525628 0.40256245 -1.7379838 1.8833204 1.0623507 -12.525628 0 58300 -12.525628 -12.525628 0.017444021 0.049246118 -0.0064591338 0.0095450778 -12.525628 0 58400 -12.525629 -12.525629 0.0058672063 0.035721845 -0.023990888 0.0058706621 -12.525629 0 58500 -12.525629 -12.525629 0.0025223135 -0.0026912589 0.0035660846 0.0066921147 -12.525629 0 58600 -12.525629 -12.525629 0.00026414258 0.00012081701 -9.5717409e-05 0.00076732814 -12.525629 0 58700 -12.525629 -12.525629 -6.6871454e-06 -1.6691532e-06 -1.7668353e-05 -7.2392991e-07 -12.525629 0 58800 -12.525629 -12.525629 6.4069243e-08 2.6337774e-07 -5.0506056e-07 4.3389055e-07 -12.525629 0 58900 -12.525629 -12.525629 7.7733159e-08 1.1910718e-07 2.5738876e-08 8.8353415e-08 -12.525629 0 59000 -12.525629 -12.525629 -3.1822729e-08 -3.7542819e-08 -4.6927094e-08 -1.0998274e-08 -12.525629 0 59070 -12.525629 -12.525629 5.431259e-11 -1.068716e-10 -2.5352556e-10 5.2333493e-10 -12.525629 0 Loop time of 1.68107 on 1 procs for 790 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 = -12.5256275546 -12.5256285728 -12.5256285728 Force two-norm initial, final = 0.00910548 2.89786e-12 Force max component initial, final = 0.00616042 1.71184e-12 Final line search alpha, max atom move = 1 1.71184e-12 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 1.13 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.06223 | | | 3.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 59070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59070 -12.525295 -12.525295 0.50183811 -1.7062227 1.8887623 1.3229747 -12.525295 0 59100 -12.525296 -12.525296 0.0039430057 0.0092619587 0.0037664352 -0.0011993768 -12.525296 0 59200 -12.525296 -12.525296 0.0012669875 0.0030142876 0.00026149023 0.00052518454 -12.525296 0 59300 -12.525296 -12.525296 2.8057751e-05 -1.8526572e-05 -4.745802e-05 0.00015015785 -12.525296 0 59318 -12.525296 -12.525296 7.7096271e-05 -0.00014859876 0.0001956925 0.00018419507 -12.525296 0 Loop time of 0.493314 on 1 procs for 248 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5252948028 -12.5252962317 -12.5252962317 Force two-norm initial, final = 0.00942989 1.0158e-06 Force max component initial, final = 0.0061783 6.40111e-07 Final line search alpha, max atom move = 1 6.40111e-07 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46691 | 0.46691 | 0.46691 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006362 | 0.006362 | 0.006362 | 0.0 | 1.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.07 Other | | 0.01966 | | | 3.98 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 59318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59318 -12.524906 -12.524906 0.93121647 -0.76944915 1.8895708 1.6735278 -12.524906 0 59400 -12.524908 -12.524908 0.092839831 0.073638088 0.13317408 0.07170732 -12.524908 0 59500 -12.524908 -12.524908 -0.00054086934 -0.00039437698 -0.00067758007 -0.00055065097 -12.524908 0 59600 -12.524908 -12.524908 4.9419815e-06 4.0094558e-06 2.047272e-06 8.7692168e-06 -12.524908 0 59672 -12.524908 -12.524908 -3.1931284e-09 -1.1489983e-08 -1.2983203e-08 1.48938e-08 -12.524908 0 Loop time of 0.808872 on 1 procs for 354 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 = -12.5249060935 -12.5249081131 -12.5249081131 Force two-norm initial, final = 0.00871238 4.83644e-10 Force max component initial, final = 0.00618104 1.04796e-10 Final line search alpha, max atom move = 1 1.04796e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75343 | 0.75343 | 0.75343 | 0.0 | 93.15 Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.12 Comm | 0.0093274 | 0.0093274 | 0.0093274 | 0.0 | 1.15 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.07 Other | | 0.04448 | | | 5.50 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 59672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59672 -12.524466 -12.524466 0.67305029 -1.6458579 1.8841881 1.7808207 -12.524466 0 59700 -12.524468 -12.524468 6.0596195e-05 0.018900038 -0.0056348694 -0.01308338 -12.524468 0 59800 -12.524468 -12.524468 -0.00012263397 -0.00050045818 -0.0019076473 0.0020402035 -12.524468 0 59900 -12.524468 -12.524468 2.4799982e-07 -7.6192216e-07 6.5576705e-06 -5.0517489e-06 -12.524468 0 60000 -12.524468 -12.524468 2.5833746e-09 2.2148655e-07 -4.8933373e-07 2.7559729e-07 -12.524468 0 60100 -12.524468 -12.524468 9.5341438e-09 1.3281005e-08 1.3191372e-08 2.130054e-09 -12.524468 0 60161 -12.524468 -12.524468 -1.1818369e-09 3.6565729e-11 -1.1177877e-09 -2.4642887e-09 -12.524468 0 Loop time of 1.02349 on 1 procs for 489 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 = -12.5244655785 -12.524467941 -12.524467941 Force two-norm initial, final = 0.0101239 1.01956e-11 Force max component initial, final = 0.00616361 8.06119e-12 Final line search alpha, max atom move = 1 8.06119e-12 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97131 | 0.97131 | 0.97131 | 0.0 | 94.90 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.07 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 1.21 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.03834 | | | 3.75 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 60161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60161 -12.523975 -12.523975 0.74936264 -1.6076168 1.8756774 1.9800273 -12.523975 0 60200 -12.523978 -12.523978 0.030643342 0.024404539 0.035291585 0.032233902 -12.523978 0 60300 -12.523978 -12.523978 -0.0011192487 0.01773452 -0.0082252141 -0.012867052 -12.523978 0 60400 -12.523978 -12.523978 -0.00085942526 0.0029309058 -0.0034692262 -0.0020399554 -12.523978 0 60500 -12.523978 -12.523978 0.00023690752 0.00036899832 9.3701724e-05 0.0002480225 -12.523978 0 60600 -12.523978 -12.523978 -3.2420419e-05 -2.9602939e-05 -3.0131711e-05 -3.7526606e-05 -12.523978 0 60700 -12.523978 -12.523978 3.6487898e-08 3.4980361e-08 2.134382e-08 5.3139512e-08 -12.523978 0 60800 -12.523978 -12.523978 -2.2172773e-10 -2.2123865e-10 -7.833313e-11 -3.656114e-10 -12.523978 0 60887 -12.523978 -12.523978 -2.3574917e-11 8.8116121e-12 -1.8132586e-11 -6.1403778e-11 -12.523978 0 Loop time of 2.05058 on 1 procs for 726 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 = -12.5239751447 -12.5239779941 -12.5239779941 Force two-norm initial, final = 0.0104504 2.91406e-13 Force max component initial, final = 0.00647726 2.00868e-13 Final line search alpha, max atom move = 1 2.00868e-13 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.927 | 1.927 | 1.927 | 0.0 | 93.97 Neigh | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.87 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.04 Other | | 0.1036 | | | 5.05 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 60887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60887 -12.52344 -12.52344 0.81795142 -1.5678939 1.862922 2.1588262 -12.52344 0 60900 -12.523443 -12.523443 0.098484884 -0.1253384 0.04866352 0.37212954 -12.523443 0 61000 -12.523443 -12.523443 -0.029057977 -0.054903544 -0.011988383 -0.020282002 -12.523443 0 61100 -12.523443 -12.523443 -0.00038270165 -0.00023024458 -0.0011683155 0.00025045509 -12.523443 0 61200 -12.523443 -12.523443 -3.6976997e-05 -2.1096098e-05 -2.2784452e-05 -6.705044e-05 -12.523443 0 61252 -12.523443 -12.523443 4.684101e-08 1.3948772e-07 5.4014288e-08 -5.2978973e-08 -12.523443 0 Loop time of 1.10602 on 1 procs for 365 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5234401693 -12.5234434963 -12.5234434963 Force two-norm initial, final = 0.0107536 1.08107e-08 Force max component initial, final = 0.00706232 2.24136e-09 Final line search alpha, max atom move = 0.5 1.12068e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 96.18 Neigh | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 0.91 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.03068 | | | 2.77 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 61252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61252 -12.522866 -12.522866 0.87891282 -1.5269691 1.8461659 2.3175418 -12.522866 0 61300 -12.522869 -12.522869 0.024164658 0.094806825 0.030472135 -0.052784987 -12.522869 0 61400 -12.52287 -12.52287 -0.023315371 -0.056722508 0.029103071 -0.042326677 -12.52287 0 61500 -12.52287 -12.52287 -0.0014374629 -0.011439633 -0.0047339181 0.011861162 -12.52287 0 61600 -12.52287 -12.52287 0.0012769133 0.0042491083 -0.00074683309 0.00032846475 -12.52287 0 61700 -12.52287 -12.52287 0.00022223662 7.8092427e-05 0.00022800673 0.00036061072 -12.52287 0 61800 -12.52287 -12.52287 -5.1332886e-05 4.0044613e-06 -7.7976685e-05 -8.0026435e-05 -12.52287 0 61900 -12.52287 -12.52287 2.7124713e-06 -1.119555e-06 2.2776413e-06 6.9793276e-06 -12.52287 0 61958 -12.52287 -12.52287 9.6760762e-12 1.5641692e-09 -1.3713021e-09 -1.6383887e-10 -12.52287 0 Loop time of 2.16636 on 1 procs for 706 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5228657977 -12.5228695798 -12.5228695798 Force two-norm initial, final = 0.0110261 1.52376e-09 Force max component initial, final = 0.00758174 3.11395e-10 Final line search alpha, max atom move = 0.5 1.55698e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0115 | 2.0115 | 2.0115 | 0.0 | 92.85 Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Comm | 0.047683 | 0.047683 | 0.047683 | 0.0 | 2.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.1049 | | | 4.84 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 61958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61958 -12.522257 -12.522257 0.93240511 -1.485098 1.8256666 2.4566467 -12.522257 0 62000 -12.522261 -12.522261 -0.037186036 -0.050876984 -0.056884729 -0.0037963944 -12.522261 0 62100 -12.522261 -12.522261 -0.0081634156 -0.005542019 -0.00092214123 -0.018026086 -12.522261 0 62200 -12.522261 -12.522261 -0.0028534025 -0.004892253 -0.0043831408 0.00071518625 -12.522261 0 62300 -12.522261 -12.522261 -0.0001119608 2.6722229e-05 -0.00012321359 -0.00023939106 -12.522261 0 62318 -12.522261 -12.522261 3.2255588e-08 -5.7137403e-06 1.6127639e-06 4.1977432e-06 -12.522261 0 Loop time of 0.897399 on 1 procs for 360 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5222570406 -12.5222612443 -12.5222612443 Force two-norm initial, final = 0.0112631 6.65184e-08 Force max component initial, final = 0.00803703 1.8694e-08 Final line search alpha, max atom move = 0.5 9.34702e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85881 | 0.85881 | 0.85881 | 0.0 | 95.70 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Comm | 0.0088165 | 0.0088165 | 0.0088165 | 0.0 | 0.98 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Other | | 0.0285 | | | 3.18 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 62318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62318 -12.521619 -12.521619 0.97863841 -1.4425154 1.801691 2.5767396 -12.521619 0 62400 -12.521623 -12.521623 0.016605952 -0.13926809 0.022895164 0.16619078 -12.521623 0 62500 -12.521623 -12.521623 -0.017830591 -0.013019176 -0.035754671 -0.0047179256 -12.521623 0 62600 -12.521623 -12.521623 0.013276674 0.020842824 0.012401988 0.006585211 -12.521623 0 62700 -12.521623 -12.521623 0.00017131 0.00026257725 0.00025530021 -3.9474649e-06 -12.521623 0 62800 -12.521623 -12.521623 -1.3094096e-07 -2.8276676e-07 1.3126367e-07 -2.413198e-07 -12.521623 0 62873 -12.521623 -12.521623 -1.8181872e-07 -1.6322584e-07 -1.4943379e-07 -2.3279652e-07 -12.521623 0 Loop time of 1.34474 on 1 procs for 555 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 = -12.5216187406 -12.521623324 -12.521623324 Force two-norm initial, final = 0.0114613 1.21846e-09 Force max component initial, final = 0.00843017 7.6162e-10 Final line search alpha, max atom move = 1 7.6162e-10 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 95.40 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.10 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 1.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.04572 | | | 3.40 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 62873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62873 -12.520956 -12.520956 1.0178655 -1.399411 1.7745044 2.6785031 -12.520956 0 62900 -12.52096 -12.52096 -0.072258949 -0.087810183 -0.0048230464 -0.12414362 -12.52096 0 63000 -12.52096 -12.52096 0.044213379 0.066691271 0.047414384 0.018534482 -12.52096 0 63100 -12.52096 -12.52096 -0.0032827974 0.0036019104 -0.0080082189 -0.0054420837 -12.52096 0 63169 -12.52096 -12.52096 -0.00041162017 -0.00073600113 2.2823914e-05 -0.00052168329 -12.52096 0 Loop time of 1.26853 on 1 procs for 296 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 = -12.5209555454 -12.5209604609 -12.5209604609 Force two-norm initial, final = 0.0116189 3.93457e-06 Force max component initial, final = 0.00876337 2.40817e-06 Final line search alpha, max atom move = 1 2.40817e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 95.07 Neigh | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.14 Comm | 0.0079703 | 0.0079703 | 0.0079703 | 0.0 | 0.63 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.03 Other | | 0.05234 | | | 4.13 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 63169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63169 -12.520272 -12.520272 1.049969 -1.35673 1.7444179 2.7622191 -12.520272 0 63200 -12.520277 -12.520277 -0.1032876 0.0064630726 -0.042648281 -0.2736776 -12.520277 0 63300 -12.520277 -12.520277 -0.005442247 -0.024351066 -0.015551077 0.023575402 -12.520277 0 63400 -12.520277 -12.520277 0.0061516713 0.014185293 0.0015854839 0.0026842366 -12.520277 0 63500 -12.520277 -12.520277 -0.0016144425 -0.0054095749 0.001013304 -0.00044705665 -12.520277 0 63600 -12.520277 -12.520277 -0.00046866785 -0.00042056518 -0.00038060223 -0.00060483614 -12.520277 0 63700 -12.520277 -12.520277 0.00020780922 0.00041944075 8.0543012e-05 0.00012344391 -12.520277 0 63800 -12.520277 -12.520277 -3.707435e-07 -7.5731035e-07 -2.9419216e-06 2.5870015e-06 -12.520277 0 63875 -12.520277 -12.520277 -2.6109455e-09 -3.8429211e-09 -1.5788325e-09 -2.411083e-09 -12.520277 0 Loop time of 2.43806 on 1 procs for 706 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5202718835 -12.5202770859 -12.5202770859 Force two-norm initial, final = 0.0117348 1.62279e-09 Force max component initial, final = 0.00903756 3.34813e-10 Final line search alpha, max atom move = 0.5 1.67406e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.312 | 2.312 | 2.312 | 0.0 | 94.83 Neigh | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.06 Comm | 0.032582 | 0.032582 | 0.032582 | 0.0 | 1.34 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.04 Other | | 0.09075 | | | 3.72 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 63875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63875 -12.519572 -12.519572 1.0764639 -1.3123778 1.7115707 2.8301987 -12.519572 0 63900 -12.519577 -12.519577 -0.11907081 -0.15634793 -0.23163154 0.03076704 -12.519577 0 64000 -12.519577 -12.519577 -0.076888217 -0.01531592 -0.018359893 -0.19698884 -12.519577 0 64100 -12.519577 -12.519577 0.0028979931 0.00029545061 0.0039889721 0.0044095565 -12.519577 0 64200 -12.519577 -12.519577 -0.0018302953 0.00034042563 -0.0040004217 -0.0018308899 -12.519577 0 64300 -12.519577 -12.519577 -5.7847793e-05 -0.00031343459 -0.00022741331 0.00036730452 -12.519577 0 64400 -12.519577 -12.519577 -1.4693766e-05 -3.2032687e-05 -3.2975745e-05 2.0927132e-05 -12.519577 0 64500 -12.519577 -12.519577 -1.2987076e-06 -1.5278084e-06 -1.5353868e-06 -8.3292747e-07 -12.519577 0 64520 -12.519577 -12.519577 -1.6102292e-07 -7.1169013e-07 -7.779665e-07 1.0065879e-06 -12.519577 0 Loop time of 1.6 on 1 procs for 645 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 = -12.5195719823 -12.5195774038 -12.5195774038 Force two-norm initial, final = 0.0118102 4.91142e-09 Force max component initial, final = 0.00926029 3.29348e-09 Final line search alpha, max atom move = 1 3.29348e-09 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5177 | 1.5177 | 1.5177 | 0.0 | 94.86 Neigh | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.12 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 1.00 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.012672 | 0.012672 | 0.012672 | 0.0 | 0.79 Other | | 0.05157 | | | 3.22 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 64520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64520 -12.51886 -12.51886 1.0964695 -1.2687387 1.6763375 2.8818099 -12.51886 0 64600 -12.518865 -12.518865 0.016713437 -0.060378492 0.18884337 -0.078324571 -12.518865 0 64700 -12.518865 -12.518865 0.0324537 -0.0091559291 0.020936408 0.08558062 -12.518865 0 64800 -12.518865 -12.518865 0.043736365 0.065505861 0.027888001 0.037815233 -12.518865 0 64900 -12.518865 -12.518865 -0.0097463099 -0.010938404 -0.0091029354 -0.0091975907 -12.518865 0 64969 -12.518865 -12.518865 5.7266367e-05 6.8833349e-05 6.3150649e-05 3.9815104e-05 -12.518865 0 Loop time of 1.10808 on 1 procs for 449 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 = -12.518859793 -12.5188653856 -12.5188653856 Force two-norm initial, final = 0.0118447 3.70694e-07 Force max component initial, final = 0.00942948 2.25242e-07 Final line search alpha, max atom move = 1 2.25242e-07 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 93.11 Neigh | 0.0028768 | 0.0028768 | 0.0028768 | 0.0 | 0.26 Comm | 0.026483 | 0.026483 | 0.026483 | 0.0 | 2.39 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.04 Other | | 0.04638 | | | 4.19 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 64969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64969 -12.518139 -12.518139 1.1107808 -1.2251082 1.638986 2.9184646 -12.518139 0 65000 -12.518144 -12.518144 0.11916914 0.077496694 0.19739415 0.082616563 -12.518144 0 65100 -12.518145 -12.518145 -0.013557062 0.010412361 -0.032032159 -0.019051388 -12.518145 0 65200 -12.518145 -12.518145 -0.00017740546 0.00048612264 -0.00080404869 -0.00021429032 -12.518145 0 65300 -12.518145 -12.518145 -2.3448295e-06 1.4791265e-05 -1.6117273e-05 -5.7084807e-06 -12.518145 0 65376 -12.518145 -12.518145 -4.0356017e-07 -1.2690803e-06 -1.647178e-05 1.653018e-05 -12.518145 0 Loop time of 0.897239 on 1 procs for 407 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 = -12.5181390541 -12.5181447632 -12.5181447632 Force two-norm initial, final = 0.01184 7.65963e-08 Force max component initial, final = 0.00954975 5.40893e-08 Final line search alpha, max atom move = 1 5.40893e-08 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85003 | 0.85003 | 0.85003 | 0.0 | 94.74 Neigh | 0.0025022 | 0.0025022 | 0.0025022 | 0.0 | 0.28 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 1.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.03289 | | | 3.67 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 65376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65376 -12.517413 -12.517413 1.1195662 -1.1817958 1.5995418 2.9409525 -12.517413 0 65400 -12.517418 -12.517418 0.090397348 -0.0622939 0.18265178 0.15083416 -12.517418 0 65500 -12.517419 -12.517419 0.039693978 -0.032253396 0.023439459 0.12789587 -12.517419 0 65600 -12.517419 -12.517419 0.0054771168 0.0061978246 0.0055390203 0.0046945053 -12.517419 0 65700 -12.517419 -12.517419 0.0003471539 0.0013441574 -0.00033697721 3.428147e-05 -12.517419 0 65800 -12.517419 -12.517419 2.796083e-05 0.00011892279 4.2709754e-05 -7.7750054e-05 -12.517419 0 65900 -12.517419 -12.517419 1.4993228e-05 4.3115932e-05 4.9406985e-06 -3.0769457e-06 -12.517419 0 66000 -12.517419 -12.517419 3.4910188e-06 6.017181e-06 2.5161314e-06 1.9397439e-06 -12.517419 0 66046 -12.517419 -12.517419 1.1785365e-07 3.882043e-09 3.2567027e-07 2.400863e-08 -12.517419 0 Loop time of 1.69199 on 1 procs for 670 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 = -12.5174132556 -12.5174190293 -12.5174190293 Force two-norm initial, final = 0.0117972 1.12698e-09 Force max component initial, final = 0.00962368 1.06571e-09 Final line search alpha, max atom move = 1 1.06571e-09 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6055 | 1.6055 | 1.6055 | 0.0 | 94.89 Neigh | 0.0026736 | 0.0026736 | 0.0026736 | 0.0 | 0.16 Comm | 0.017386 | 0.017386 | 0.017386 | 0.0 | 1.03 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.013305 | 0.013305 | 0.013305 | 0.0 | 0.79 Other | | 0.05299 | | | 3.13 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 66046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66046 -12.516686 -12.516686 1.1233364 -1.1386699 1.5584604 2.9502189 -12.516686 0 66100 -12.516691 -12.516691 0.027634198 0.013874317 0.083464904 -0.014436626 -12.516691 0 66200 -12.516691 -12.516691 -0.027173291 0.092196794 -0.12291134 -0.050805322 -12.516691 0 66300 -12.516691 -12.516691 -0.0020795383 -0.011000332 -0.0043616012 0.0091233181 -12.516691 0 66400 -12.516691 -12.516691 -1.900369e-05 -0.00016795442 9.1667434e-05 1.9275919e-05 -12.516691 0 66500 -12.516691 -12.516691 -0.0063115995 -0.0080931541 -0.0032830101 -0.0075586342 -12.516691 0 66600 -12.516691 -12.516691 0.00060114234 0.00067112469 0.00056879182 0.00056351051 -12.516691 0 66700 -12.516691 -12.516691 -2.7458685e-05 -1.1150316e-05 -5.2096533e-05 -1.9129207e-05 -12.516691 0 66750 -12.516691 -12.516691 2.8426376e-07 -3.4999942e-06 3.5363307e-06 8.1645483e-07 -12.516691 0 Loop time of 1.52941 on 1 procs for 704 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5166856519 -12.5166914401 -12.5166914401 Force two-norm initial, final = 0.0117185 2.22269e-08 Force max component initial, final = 0.00965435 1.15726e-08 Final line search alpha, max atom move = 0.5 5.78628e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.452 | 1.452 | 1.452 | 0.0 | 94.94 Neigh | 0.0023191 | 0.0023191 | 0.0023191 | 0.0 | 0.15 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 1.18 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.07 Other | | 0.05586 | | | 3.65 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 66750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66750 -12.515959 -12.515959 1.122368 -1.0958738 1.5158363 2.9471416 -12.515959 0 66800 -12.515965 -12.515965 -0.19573556 -0.036546445 -0.10942059 -0.44123964 -12.515965 0 66900 -12.515965 -12.515965 -0.0083730198 -0.0056395307 0.012125105 -0.031604634 -12.515965 0 67000 -12.515965 -12.515965 -0.004790848 -0.006561579 -0.0050368945 -0.0027740705 -12.515965 0 67100 -12.515965 -12.515965 -0.00031489577 0.0002770489 -0.0010181888 -0.00020354738 -12.515965 0 67200 -12.515965 -12.515965 3.3903627e-06 -1.8987615e-05 2.6406531e-05 2.7521715e-06 -12.515965 0 67255 -12.515965 -12.515965 -9.496277e-07 4.0352219e-06 -2.5141962e-06 -4.3699088e-06 -12.515965 0 Loop time of 1.31652 on 1 procs for 505 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 = -12.515959264 -12.51596502 -12.51596502 Force two-norm initial, final = 0.0116057 2.11978e-08 Force max component initial, final = 0.00964463 1.43006e-08 Final line search alpha, max atom move = 1 1.43006e-08 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2537 | 1.2537 | 1.2537 | 0.0 | 95.23 Neigh | 0.0027108 | 0.0027108 | 0.0027108 | 0.0 | 0.21 Comm | 0.014094 | 0.014094 | 0.014094 | 0.0 | 1.07 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.04516 | | | 3.43 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 67255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67255 -12.515237 -12.515237 1.4567822 -0.48437512 1.4718627 3.3828589 -12.515237 0 67300 -12.515244 -12.515244 -0.32311423 -0.30974315 -0.16858854 -0.49101099 -12.515244 0 67400 -12.515244 -12.515244 -0.0023452982 -0.0029731979 -0.0031454418 -0.00091725488 -12.515244 0 67500 -12.515244 -12.515244 0.0023064714 0.0030226497 0.0018151847 0.0020815798 -12.515244 0 67598 -12.515244 -12.515244 8.6319904e-05 8.4492698e-05 9.4424082e-05 8.0042933e-05 -12.515244 0 Loop time of 0.720692 on 1 procs for 343 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 = -12.515237276 -12.5152438809 -12.5152438809 Force two-norm initial, final = 0.0123604 5.48969e-07 Force max component initial, final = 0.0110709 3.09029e-07 Final line search alpha, max atom move = 1 3.09029e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68426 | 0.68426 | 0.68426 | 0.0 | 94.95 Neigh | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.27 Comm | 0.0086324 | 0.0086324 | 0.0086324 | 0.0 | 1.20 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Other | | 0.02531 | | | 3.51 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 67598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67598 -12.514529 -12.514529 1.102894 -1.0143264 1.4249626 2.8980458 -12.514529 0 67600 -12.514529 -12.514529 -0.044785568 0.22058708 0.047499971 -0.40244376 -12.514529 0 67700 -12.514535 -12.514535 0.035208466 0.04778146 0.027433018 0.030410919 -12.514535 0 67800 -12.514535 -12.514535 0.00063360782 0.0008427401 -0.0090297592 0.010087843 -12.514535 0 67900 -12.514535 -12.514535 -0.0082957269 -0.011442532 0.0079104475 -0.021355096 -12.514535 0 68000 -12.514535 -12.514535 8.8852637e-05 7.451917e-05 0.00014965836 4.2380383e-05 -12.514535 0 68100 -12.514535 -12.514535 1.2664193e-07 5.1239509e-07 1.9036506e-07 -3.2283437e-07 -12.514535 0 68200 -12.514535 -12.514535 -1.6043373e-09 2.9610906e-08 -4.5474627e-09 -2.9876455e-08 -12.514535 0 68288 -12.514535 -12.514535 1.5730431e-09 3.7909454e-09 -3.5495868e-10 1.2831425e-09 -12.514535 0 Loop time of 1.46963 on 1 procs for 690 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 = -12.5145290283 -12.5145345759 -12.5145345759 Force two-norm initial, final = 0.01126 1.32158e-11 Force max component initial, final = 0.00948475 1.24078e-11 Final line search alpha, max atom move = 1 1.24078e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 94.99 Neigh | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.12 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 1.17 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.06 Other | | 0.05359 | | | 3.65 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 68288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68288 -12.513829 -12.513829 1.0896148 -0.97289325 1.3788145 2.8629231 -12.513829 0 68300 -12.513833 -12.513833 0.65630901 1.0398546 -0.17803434 1.1071068 -12.513833 0 68400 -12.513834 -12.513834 0.022288866 0.038951175 0.0014755907 0.026439834 -12.513834 0 68500 -12.513834 -12.513834 -0.0079306896 -0.0074138729 -0.0071475011 -0.0092306947 -12.513834 0 68600 -12.513834 -12.513834 0.0035314778 -0.0001400738 0.0054125608 0.0053219466 -12.513834 0 68700 -12.513834 -12.513834 4.7929141e-05 4.8460605e-05 7.4740403e-05 2.0586416e-05 -12.513834 0 68800 -12.513834 -12.513834 2.8949133e-07 -1.4932121e-06 -2.7101336e-07 2.6326995e-06 -12.513834 0 68900 -12.513834 -12.513834 -5.2587515e-08 8.6998665e-09 -1.1973778e-07 -4.6724633e-08 -12.513834 0 69000 -12.513834 -12.513834 2.9325922e-10 -5.5203334e-11 6.9359957e-10 2.4138143e-10 -12.513834 0 69007 -12.513834 -12.513834 -2.7259189e-11 -3.5633786e-12 1.5481181e-10 -2.33026e-10 -12.513834 0 Loop time of 1.58082 on 1 procs for 719 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 = -12.5138287083 -12.5138341074 -12.5138341074 Force two-norm initial, final = 0.0110568 1.10012e-12 Force max component initial, final = 0.00937013 7.62671e-13 Final line search alpha, max atom move = 1 7.62671e-13 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 94.96 Neigh | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.09 Comm | 0.019189 | 0.019189 | 0.019189 | 0.0 | 1.21 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.07 Other | | 0.05763 | | | 3.65 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 69007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69007 -12.513139 -12.513139 1.0729234 -0.93184696 1.3318994 2.8187176 -12.513139 0 69100 -12.513145 -12.513145 0.021201021 0.045364113 0.00052276017 0.017716189 -12.513145 0 69200 -12.513145 -12.513145 0.041440273 0.07081582 0.005565863 0.047939136 -12.513145 0 69300 -12.513145 -12.513145 0.0022880342 -0.0015799008 -0.0028018007 0.011245804 -12.513145 0 69373 -12.513145 -12.513145 -0.0003021097 -0.00038862319 -0.0004645316 -5.3174316e-05 -12.513145 0 Loop time of 0.838062 on 1 procs for 366 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5131394366 -12.5131446563 -12.5131446563 Force two-norm initial, final = 0.0108277 3.51044e-06 Force max component initial, final = 0.00922578 1.52047e-06 Final line search alpha, max atom move = 1 1.52047e-06 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76919 | 0.76919 | 0.76919 | 0.0 | 91.78 Neigh | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.21 Comm | 0.0094683 | 0.0094683 | 0.0094683 | 0.0 | 1.13 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.05705 | | | 6.81 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 69373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69373 -12.512463 -12.512463 1.0527287 -0.89169637 1.2838208 2.7660617 -12.512463 0 69400 -12.512468 -12.512468 0.00062820419 -0.021125308 0.042564246 -0.019554325 -12.512468 0 69500 -12.512468 -12.512468 -0.0061711112 0.0033034022 -0.016910216 -0.0049065202 -12.512468 0 69600 -12.512468 -12.512468 0.0034865827 0.004275442 0.0014422948 0.0047420113 -12.512468 0 69700 -12.512468 -12.512468 -0.00023848006 -0.00024233589 -0.00032436653 -0.00014873775 -12.512468 0 69728 -12.512468 -12.512468 -9.1361599e-09 -1.7608379e-09 -1.5167506e-07 1.2602741e-07 -12.512468 0 Loop time of 0.819448 on 1 procs for 355 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5124631903 -12.5124682198 -12.5124682198 Force two-norm initial, final = 0.0105744 8.30281e-08 Force max component initial, final = 0.00905375 1.95304e-08 Final line search alpha, max atom move = 0.5 9.7652e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 95.26 Neigh | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.21 Comm | 0.0086389 | 0.0086389 | 0.0086389 | 0.0 | 1.05 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.05 Other | | 0.02793 | | | 3.41 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 69728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69728 -12.511802 -12.511802 1.030133 -0.8512218 1.2360001 2.7056207 -12.511802 0 69800 -12.511807 -12.511807 0.061525204 0.036490011 0.040359887 0.10772571 -12.511807 0 69900 -12.511807 -12.511807 0.0023891321 0.0039025098 -0.0012151167 0.0044800031 -12.511807 0 69999 -12.511807 -12.511807 -4.2917233e-05 -0.00034660996 0.00013938389 7.8474378e-05 -12.511807 0 Loop time of 0.694998 on 1 procs for 271 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5118018349 -12.5118066212 -12.5118066212 Force two-norm initial, final = 0.0102987 1.29819e-06 Force max component initial, final = 0.00885623 1.13461e-06 Final line search alpha, max atom move = 1 1.13461e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64969 | 0.64969 | 0.64969 | 0.0 | 93.48 Neigh | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.26 Comm | 0.0065589 | 0.0065589 | 0.0065589 | 0.0 | 0.94 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.05 Other | | 0.03653 | | | 5.26 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 69999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69999 -12.511157 -12.511157 1.004498 -0.81200099 1.1873814 2.6381136 -12.511157 0 70000 -12.511157 -12.511157 -0.6367371 -1.0275907 -0.4376404 -0.44498021 -12.511157 0 70100 -12.511162 -12.511162 0.0012149898 0.0013720201 -0.0056500848 0.007923034 -12.511162 0 70200 -12.511162 -12.511162 1.0805589e-05 9.7805213e-07 2.1595416e-05 9.8432976e-06 -12.511162 0 70300 -12.511162 -12.511162 6.4547659e-07 1.9054168e-07 4.4281987e-06 -2.6823106e-06 -12.511162 0 70350 -12.511162 -12.511162 1.3993881e-07 8.1799593e-08 3.2461772e-07 1.3399125e-08 -12.511162 0 Loop time of 0.697427 on 1 procs for 351 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5111569816 -12.5111615224 -12.5111615224 Force two-norm initial, final = 0.0100032 1.27096e-09 Force max component initial, final = 0.00863555 1.06262e-09 Final line search alpha, max atom move = 1 1.06262e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65778 | 0.65778 | 0.65778 | 0.0 | 94.31 Neigh | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.22 Comm | 0.0093408 | 0.0093408 | 0.0093408 | 0.0 | 1.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.02811 | | | 4.03 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 70350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70350 -12.51053 -12.51053 0.97646137 -0.77258077 1.1380728 2.563892 -12.51053 0 70400 -12.510534 -12.510534 0.00071585015 0.0037279316 0.002506917 -0.0040872981 -12.510534 0 70500 -12.510534 -12.510534 -0.0010754408 0.0027509525 0.0024777358 -0.0084550107 -12.510534 0 70600 -12.510534 -12.510534 -0.011959972 0.001531813 -0.0079533669 -0.029458363 -12.510534 0 70700 -12.510534 -12.510534 -0.00072712531 -9.8172517e-05 -0.00077665208 -0.0013065513 -12.510534 0 70756 -12.510534 -12.510534 0.0002905379 0.00063963171 0.0010131181 -0.00078113613 -12.510534 0 Loop time of 1.0201 on 1 procs for 406 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 = -12.510530154 -12.5105344339 -12.5105344339 Force two-norm initial, final = 0.00968723 4.71769e-06 Force max component initial, final = 0.00839288 3.31651e-06 Final line search alpha, max atom move = 1 3.31651e-06 Iterations, force evaluations = 406 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94396 | 0.94396 | 0.94396 | 0.0 | 92.54 Neigh | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.14 Comm | 0.010471 | 0.010471 | 0.010471 | 0.0 | 1.03 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.06354 | | | 6.23 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 70756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70756 -12.509923 -12.509923 0.94639943 -0.73335472 1.0895877 2.4829653 -12.509923 0 70800 -12.509927 -12.509927 -0.051834535 0.014584155 -0.056427943 -0.11365982 -12.509927 0 70900 -12.509927 -12.509927 0.0032999568 0.01957215 -0.0015410844 -0.0081311949 -12.509927 0 71000 -12.509927 -12.509927 0.00023347617 -0.0010750658 0.0013974773 0.00037801707 -12.509927 0 71100 -12.509927 -12.509927 -4.8396071e-07 -6.7665174e-06 -1.3165223e-05 1.8479858e-05 -12.509927 0 71111 -12.509927 -12.509927 -8.5855434e-08 -8.5801886e-08 -1.0811669e-07 -6.3647722e-08 -12.509927 0 Loop time of 0.787211 on 1 procs for 355 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5099227193 -12.5099267262 -12.5099267262 Force two-norm initial, final = 0.0093531 1.69165e-08 Force max component initial, final = 0.00812823 2.57544e-09 Final line search alpha, max atom move = 0.5 1.28772e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74734 | 0.74734 | 0.74734 | 0.0 | 94.94 Neigh | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.20 Comm | 0.0091498 | 0.0091498 | 0.0091498 | 0.0 | 1.16 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.02857 | | | 3.63 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 71111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71111 -12.509336 -12.509336 0.91369219 -0.69589197 1.0388319 2.3981367 -12.509336 0 71200 -12.509341 -12.509341 -0.042100074 -0.022658789 -0.053396291 -0.050245142 -12.509341 0 71300 -12.509341 -12.509341 -0.012181594 -0.022316513 -0.0035085624 -0.010719707 -12.509341 0 71400 -12.509341 -12.509341 -0.0046830553 -0.0038921714 -0.007774337 -0.0023826576 -12.509341 0 71500 -12.509341 -12.509341 0.0029887477 0.002819675 0.0025181686 0.0036283995 -12.509341 0 71600 -12.509341 -12.509341 0.00033012462 1.8597916e-06 0.00026978462 0.00071872944 -12.509341 0 71641 -12.509341 -12.509341 -7.8316509e-05 -9.794731e-05 -2.343496e-05 -0.00011356726 -12.509341 0 Loop time of 1.22092 on 1 procs for 530 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 = -12.5093359096 -12.5093406078 -12.5093406078 Force two-norm initial, final = 0.00900624 5.74613e-07 Force max component initial, final = 0.00785078 3.71781e-07 Final line search alpha, max atom move = 1 3.71781e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 95.41 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.08 Comm | 0.012931 | 0.012931 | 0.012931 | 0.0 | 1.06 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.04138 | | | 3.39 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 71641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71641 -12.508773 -12.508773 0.8774629 -0.65672085 0.98691201 2.3021975 -12.508773 0 71700 -12.508777 -12.508777 0.009458311 0.01029418 0.010644875 0.007435878 -12.508777 0 71800 -12.508777 -12.508777 0.036950921 0.050324357 0.014456149 0.046072257 -12.508777 0 71900 -12.508777 -12.508777 0.0098791478 0.011501111 0.0085316913 0.0096046414 -12.508777 0 72000 -12.508777 -12.508777 0.059287936 0.062287313 0.044873335 0.070703158 -12.508777 0 72100 -12.508777 -12.508777 -0.00091212403 -0.0018787641 -0.0023146992 0.0014570912 -12.508777 0 72200 -12.508777 -12.508777 -0.0003317353 -0.0010125855 -0.0012106185 0.0012279981 -12.508777 0 72300 -12.508777 -12.508777 -9.1330674e-05 -0.00054058201 -0.00064456351 0.0009111535 -12.508777 0 72400 -12.508777 -12.508777 1.0510533e-05 2.3667457e-05 1.6915997e-05 -9.0518553e-06 -12.508777 0 72419 -12.508777 -12.508777 1.5283141e-05 1.5536581e-05 1.8406469e-05 1.1906374e-05 -12.508777 0 Loop time of 3.05139 on 1 procs for 778 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 = -12.5087734196 -12.5087768583 -12.5087768583 Force two-norm initial, final = 0.00862396 9.03214e-08 Force max component initial, final = 0.00753702 6.02611e-08 Final line search alpha, max atom move = 1 6.02611e-08 Iterations, force evaluations = 778 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9153 | 2.9153 | 2.9153 | 0.0 | 95.54 Neigh | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.05 Comm | 0.029804 | 0.029804 | 0.029804 | 0.0 | 0.98 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.04 Other | | 0.1032 | | | 3.38 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 72419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72419 -12.508236 -12.508236 0.15959338 -1.4154347 0.60321223 1.2910026 -12.508236 0 72500 -12.508238 -12.508238 0.0015349571 0.0021597052 0.00079263872 0.0016525273 -12.508238 0 72513 -12.508238 -12.508238 -0.00020898771 -0.00018057619 -0.00049280972 4.6422772e-05 -12.508238 0 Loop time of 0.426216 on 1 procs for 94 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 = -12.5082363155 -12.5082384435 -12.5082384435 Force two-norm initial, final = 0.00671956 3.1891e-06 Force max component initial, final = 0.00463404 1.61342e-06 Final line search alpha, max atom move = 1 1.61342e-06 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41361 | 0.41361 | 0.41361 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002852 | 0.002852 | 0.002852 | 0.0 | 0.67 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.04 Other | | 0.009542 | | | 2.24 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 72513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72513 -12.507727 -12.507727 0.79977709 -0.58785483 0.8849197 2.1022664 -12.507727 0 72600 -12.507729 -12.507729 -0.031363568 0.030419374 0.01709475 -0.14160483 -12.507729 0 72700 -12.50773 -12.50773 -0.0054702787 0.0061497746 -0.0049241488 -0.017636462 -12.50773 0 72800 -12.50773 -12.50773 -0.0021485901 -0.0019129717 -0.0029567813 -0.0015760174 -12.50773 0 72900 -12.50773 -12.50773 -0.0009464837 -0.00046880755 -0.0018645545 -0.00050608902 -12.50773 0 72954 -12.50773 -12.50773 -0.00021339432 -0.00061678554 -4.4638225e-06 -1.893361e-05 -12.50773 0 Loop time of 1.13147 on 1 procs for 441 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 = -12.5077266578 -12.507729519 -12.507729519 Force two-norm initial, final = 0.00784621 2.29336e-06 Force max component initial, final = 0.00688272 2.0194e-06 Final line search alpha, max atom move = 1 2.0194e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 95.33 Neigh | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.15 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 1.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.03704 | | | 3.27 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 72954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72954 -12.507243 -12.507243 0.76078235 -0.55192525 0.83519023 1.9990821 -12.507243 0 73000 -12.507245 -12.507245 -0.040272624 0.12120502 -0.18559361 -0.056429286 -12.507245 0 73100 -12.507245 -12.507245 -0.003913 -0.00025706603 -0.0014945763 -0.0099873577 -12.507245 0 73200 -12.507245 -12.507245 0.0037643172 0.0054969414 0.0036402053 0.002155805 -12.507245 0 73300 -12.507245 -12.507245 -0.00031901317 -0.00032797823 -0.00049686256 -0.00013219872 -12.507245 0 73400 -12.507245 -12.507245 -9.6546797e-05 -3.7588479e-05 -3.8478291e-05 -0.00021357362 -12.507245 0 73500 -12.507245 -12.507245 3.2461147e-07 -3.3533033e-07 -1.7735735e-07 1.4865221e-06 -12.507245 0 73600 -12.507245 -12.507245 9.3684109e-09 1.3985268e-07 9.7226406e-08 -2.0897385e-07 -12.507245 0 73700 -12.507245 -12.507245 -7.4602857e-09 8.1479872e-09 -1.7051847e-08 -1.3476997e-08 -12.507245 0 73735 -12.507245 -12.507245 -1.8282414e-10 -4.9189233e-12 -2.4970655e-10 -2.9384694e-10 -12.507245 0 Loop time of 1.73123 on 1 procs for 781 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 = -12.5072425565 -12.507245148 -12.507245148 Force two-norm initial, final = 0.00744791 1.65407e-12 Force max component initial, final = 0.00654508 9.62063e-13 Final line search alpha, max atom move = 1 9.62063e-13 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.641 | 1.641 | 1.641 | 0.0 | 94.79 Neigh | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.10 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 1.29 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.07 Other | | 0.06471 | | | 3.74 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 73735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73735 -12.506785 -12.506785 1.3995036 -0.13781955 1.5312484 2.8050819 -12.506785 0 73800 -12.506789 -12.506789 -0.0072882026 -0.081712152 0.096055711 -0.036208167 -12.506789 0 73900 -12.506789 -12.506789 -0.00013114469 -0.0002459117 0.0019598783 -0.0021074007 -12.506789 0 74000 -12.506789 -12.506789 -0.0001552988 -0.00012198358 0.00022195322 -0.00056586603 -12.506789 0 74057 -12.506789 -12.506789 7.3024743e-06 -0.00015421491 0.00014234322 3.3779112e-05 -12.506789 0 Loop time of 0.743196 on 1 procs for 322 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 = -12.5067853599 -12.5067891185 -12.5067891185 Force two-norm initial, final = 0.010578 8.19206e-07 Force max component initial, final = 0.00918419 5.04945e-07 Final line search alpha, max atom move = 1 5.04945e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70478 | 0.70478 | 0.70478 | 0.0 | 94.83 Neigh | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.21 Comm | 0.008935 | 0.008935 | 0.008935 | 0.0 | 1.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.02731 | | | 3.68 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 74057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74057 -12.506362 -12.506362 0.67370379 -0.47753738 0.72697948 1.7716693 -12.506362 0 74100 -12.506364 -12.506364 -0.021156386 -0.092832835 0.25332132 -0.22395764 -12.506364 0 74200 -12.506364 -12.506364 -0.00082754227 -0.0033637383 0.0011315268 -0.00025041531 -12.506364 0 74300 -12.506364 -12.506364 -4.4941712e-06 -1.6044391e-05 1.1564818e-05 -9.0029398e-06 -12.506364 0 74379 -12.506364 -12.506364 -3.7400051e-05 -6.8144865e-05 -6.6823481e-06 -3.7372942e-05 -12.506364 0 Loop time of 0.731785 on 1 procs for 322 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 = -12.5063616705 -12.5063637108 -12.5063637108 Force two-norm initial, final = 0.00657643 2.55925e-07 Force max component initial, final = 0.00580093 2.23132e-07 Final line search alpha, max atom move = 1 2.23132e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69152 | 0.69152 | 0.69152 | 0.0 | 94.50 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.11 Comm | 0.010838 | 0.010838 | 0.010838 | 0.0 | 1.48 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.07 Other | | 0.02796 | | | 3.82 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 74379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74379 -12.505963 -12.505963 0.63137055 -0.4423334 0.6768299 1.6596151 -12.505963 0 74400 -12.505965 -12.505965 0.17557645 0.29700819 0.0019061572 0.227815 -12.505965 0 74500 -12.505965 -12.505965 0.00078396025 -0.0040449918 0.0094237926 -0.0030269201 -12.505965 0 74600 -12.505965 -12.505965 0.003733133 0.0040110221 0.0036420516 0.0035463254 -12.505965 0 74700 -12.505965 -12.505965 3.8498783e-05 0.00050607842 -0.00076763095 0.00037704888 -12.505965 0 74734 -12.505965 -12.505965 -3.6585176e-07 -1.2997239e-07 7.4576456e-07 -1.7133474e-06 -12.505965 0 Loop time of 0.689758 on 1 procs for 355 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5059629339 -12.5059647238 -12.5059647238 Force two-norm initial, final = 0.00615169 2.0881e-07 Force max component initial, final = 0.00543416 3.91545e-08 Final line search alpha, max atom move = 0.5 1.95773e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65074 | 0.65074 | 0.65074 | 0.0 | 94.34 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.13 Comm | 0.0093515 | 0.0093515 | 0.0093515 | 0.0 | 1.36 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.08 Other | | 0.02809 | | | 4.07 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 74734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74734 -12.505591 -12.505591 0.5882099 -0.40747759 0.62689089 1.5452164 -12.505591 0 74800 -12.505593 -12.505593 -0.0059074123 -0.029469361 -0.036335558 0.048082682 -12.505593 0 74900 -12.505593 -12.505593 -0.0006516938 -0.002235987 -0.0012672402 0.0015481458 -12.505593 0 75000 -12.505593 -12.505593 -7.4617743e-05 -0.00014630082 -0.00018990994 0.00011235753 -12.505593 0 75094 -12.505593 -12.505593 1.5572567e-08 -3.2609184e-06 4.2522427e-06 -9.446066e-07 -12.505593 0 Loop time of 0.938609 on 1 procs for 360 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5055911246 -12.5055926756 -12.5055926756 Force two-norm initial, final = 0.0057204 4.31263e-08 Force max component initial, final = 0.00505969 1.39239e-08 Final line search alpha, max atom move = 0.5 6.96193e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88096 | 0.88096 | 0.88096 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026611 | 0.026611 | 0.026611 | 0.0 | 2.84 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.03021 | | | 3.22 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75094 -12.505247 -12.505247 0.54420398 -0.37300078 0.57701576 1.428597 -12.505247 0 75100 -12.505248 -12.505248 0.12072306 0.15226514 0.25289404 -0.042989996 -12.505248 0 75200 -12.505248 -12.505248 -0.0023795664 -0.0022484876 -0.0025278182 -0.0023623935 -12.505248 0 75215 -12.505248 -12.505248 0.00095754364 0.00091498236 0.00099634099 0.00096130759 -12.505248 0 Loop time of 0.292689 on 1 procs for 121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5052466994 -12.5052480241 -12.5052480241 Force two-norm initial, final = 0.00528285 6.666e-06 Force max component initial, final = 0.00467792 3.26256e-06 Final line search alpha, max atom move = 1 3.26256e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037742 | 0.0037742 | 0.0037742 | 0.0 | 1.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.07 Other | | 0.01196 | | | 4.09 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75215 -12.50493 -12.50493 0.50044629 -0.33789316 0.52821492 1.3110171 -12.50493 0 75300 -12.504931 -12.504931 0.017814806 0.0078733487 0.024286249 0.021284821 -12.504931 0 75400 -12.504931 -12.504931 0.0011137885 0.0014839064 0.00064554066 0.0012119185 -12.504931 0 75444 -12.504931 -12.504931 0.00020424958 0.00086952274 -0.00026129032 4.5163286e-06 -12.504931 0 Loop time of 0.50291 on 1 procs for 229 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5049300564 -12.5049311732 -12.5049311732 Force two-norm initial, final = 0.0048434 3.01842e-06 Force max component initial, final = 0.00429299 2.84736e-06 Final line search alpha, max atom move = 1 2.84736e-06 Iterations, force evaluations = 229 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47421 | 0.47421 | 0.47421 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068867 | 0.0068867 | 0.0068867 | 0.0 | 1.37 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.08 Other | | 0.02135 | | | 4.25 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75444 -12.504642 -12.504642 -0.22549534 -1.358061 -0.27070068 0.95227569 -12.504642 0 75500 -12.504642 -12.504642 0.011503826 0.044458891 -0.0145427 0.0045952884 -12.504642 0 75600 -12.504642 -12.504642 -0.0070910011 -0.013303263 -0.0078709467 -9.8793154e-05 -12.504642 0 75700 -12.504642 -12.504642 2.0320335e-06 -5.0449042e-06 9.7117442e-07 1.016983e-05 -12.504642 0 75800 -12.504642 -12.504642 -1.9956979e-06 -2.1533825e-06 -1.9727875e-06 -1.8609238e-06 -12.504642 0 75900 -12.504642 -12.504642 -3.411877e-07 -1.5369152e-06 -5.2703423e-07 1.0403863e-06 -12.504642 0 76000 -12.504642 -12.504642 1.9019615e-09 9.5026328e-10 2.6290143e-09 2.1266071e-09 -12.504642 0 76047 -12.504642 -12.504642 2.7928144e-10 1.6619045e-10 1.2960364e-10 5.4205022e-10 -12.504642 0 Loop time of 1.63876 on 1 procs for 603 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 = -12.5046418516 -12.5046424881 -12.5046424881 Force two-norm initial, final = 0.00554207 2.53703e-12 Force max component initial, final = 0.00444711 1.77495e-12 Final line search alpha, max atom move = 1 1.77495e-12 Iterations, force evaluations = 603 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.09 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.06 Other | | 0.07309 | | | 4.46 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76047 -12.504392 -12.504392 0.40188172 -0.27882883 0.41840854 1.0660654 -12.504392 0 76100 -12.504393 -12.504393 -0.0095770369 -0.023771654 -0.016415453 0.011455996 -12.504393 0 76162 -12.504393 -12.504393 5.910313e-05 -6.2736177e-06 0.00012540275 5.8180255e-05 -12.504393 0 Loop time of 0.259802 on 1 procs for 115 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5043924268 -12.5043931628 -12.5043931628 Force two-norm initial, final = 0.00392842 6.10556e-07 Force max component initial, final = 0.00349092 4.10647e-07 Final line search alpha, max atom move = 0.5 2.05323e-07 Iterations, force evaluations = 115 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24644 | 0.24644 | 0.24644 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030098 | 0.0030098 | 0.0030098 | 0.0 | 1.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.06 Other | | 0.01018 | | | 3.92 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76162 -12.504172 -12.504172 0.35546127 -0.24534627 0.36881167 0.94291841 -12.504172 0 76200 -12.504173 -12.504173 -0.018643062 0.10256219 -0.0046656627 -0.15382572 -12.504173 0 76300 -12.504173 -12.504173 0.015639092 0.020028223 0.01030377 0.016585284 -12.504173 0 76400 -12.504173 -12.504173 0.00031880915 -0.00061453537 0.0011992354 0.00037172744 -12.504173 0 76500 -12.504173 -12.504173 -2.9293965e-05 1.1914818e-05 -8.6360978e-05 -1.3435735e-05 -12.504173 0 76518 -12.504173 -12.504173 3.7735339e-07 5.9673026e-07 2.5229857e-07 2.8303133e-07 -12.504173 0 Loop time of 0.884003 on 1 procs for 356 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5041721328 -12.5041727087 -12.5041727087 Force two-norm initial, final = 0.00347221 5.16153e-08 Force max component initial, final = 0.00308771 9.66108e-09 Final line search alpha, max atom move = 0.5 4.83054e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83429 | 0.83429 | 0.83429 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 1.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.09 Other | | 0.03683 | | | 4.17 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76518 -12.503981 -12.503981 0.30851823 -0.21204406 0.31904952 0.81854925 -12.503981 0 76600 -12.503981 -12.503981 0.0025665394 -0.0031575714 0.0095983253 0.0012588642 -12.503981 0 76700 -12.503981 -12.503981 -0.00051886263 -0.00051546072 -0.0005335729 -0.00050755427 -12.503981 0 76794 -12.503981 -12.503981 1.1718433e-05 2.1792009e-05 3.0740448e-06 1.0289245e-05 -12.503981 0 Loop time of 0.643139 on 1 procs for 276 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 = -12.5039809215 -12.5039813552 -12.5039813552 Force two-norm initial, final = 0.00301225 8.09987e-08 Force max component initial, final = 0.00268048 7.13626e-08 Final line search alpha, max atom move = 1 7.13626e-08 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61126 | 0.61126 | 0.61126 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072551 | 0.0072551 | 0.0072551 | 0.0 | 1.13 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.05 Other | | 0.02418 | | | 3.76 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76794 -12.503819 -12.503819 0.2613089 -0.17889965 0.26949996 0.69332638 -12.503819 0 76800 -12.503819 -12.503819 0.028494895 0.032955199 0.024385792 0.028143694 -12.503819 0 76900 -12.503819 -12.503819 -0.00032539127 -0.0025951575 0.00097989672 0.00063908694 -12.503819 0 77000 -12.503819 -12.503819 -0.00055159463 -0.00022330446 -0.00073829303 -0.00069318641 -12.503819 0 77100 -12.503819 -12.503819 6.9956732e-05 0.00020681558 4.1771185e-05 -3.8716572e-05 -12.503819 0 77149 -12.503819 -12.503819 -1.2287558e-07 -1.6201656e-09 -1.298355e-07 -2.3717108e-07 -12.503819 0 Loop time of 0.936049 on 1 procs for 355 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5038189841 -12.5038192953 -12.5038192953 Force two-norm initial, final = 0.00255006 4.34789e-08 Force max component initial, final = 0.00227044 9.38496e-09 Final line search alpha, max atom move = 0.5 4.69248e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88376 | 0.88376 | 0.88376 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 1.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.04053 | | | 4.33 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77149 -12.503686 -12.503686 0.2138021 -0.1459468 0.22002341 0.5673297 -12.503686 0 77200 -12.503687 -12.503687 0.0022034378 0.0023073303 0.0046202372 -0.00031725407 -12.503687 0 77300 -12.503687 -12.503687 0.0010194426 0.0026864667 -0.001153293 0.001525154 -12.503687 0 77390 -12.503687 -12.503687 0.00029797489 0.00028726721 0.00018789348 0.00041876399 -12.503687 0 Loop time of 0.841296 on 1 procs for 241 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 = -12.5036864801 -12.5036866885 -12.5036866885 Force two-norm initial, final = 0.00208575 2.33853e-06 Force max component initial, final = 0.00185785 1.37134e-06 Final line search alpha, max atom move = 1 1.37134e-06 Iterations, force evaluations = 241 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77212 | 0.77212 | 0.77212 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069637 | 0.0069637 | 0.0069637 | 0.0 | 0.83 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.06172 | | | 7.34 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77390 -12.503584 -12.503584 0.16639131 -0.11281093 0.17081167 0.44117321 -12.503584 0 77400 -12.503584 -12.503584 -0.028057027 -0.030272624 -0.028308747 -0.02558971 -12.503584 0 77500 -12.503584 -12.503584 -0.00067729859 -0.0091650981 0.0059378342 0.0011953681 -12.503584 0 77600 -12.503584 -12.503584 -0.00084209337 -0.00030467526 -0.00063471984 -0.001586885 -12.503584 0 77700 -12.503584 -12.503584 -0.00016413771 0.00066425742 -0.00058492066 -0.00057174989 -12.503584 0 77760 -12.503584 -12.503584 -1.0790977e-07 -3.0814766e-05 -1.292167e-05 4.3412707e-05 -12.503584 0 Loop time of 1.53102 on 1 procs for 370 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5035835362 -12.5035836623 -12.5035836623 Force two-norm initial, final = 0.00162095 2.12837e-07 Force max component initial, final = 0.00144474 1.42166e-07 Final line search alpha, max atom move = 0.5 7.1083e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 0.67 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.04 Other | | 0.0774 | | | 5.06 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77760 -12.50351 -12.50351 0.11822679 -0.080382715 0.12127627 0.31378682 -12.50351 0 77800 -12.50351 -12.50351 0.0029534448 0.0071385311 0.0045213096 -0.0027995062 -12.50351 0 77900 -12.50351 -12.50351 -0.0041217741 -0.0032491354 -0.0051349531 -0.0039812337 -12.50351 0 78000 -12.50351 -12.50351 0.00046126791 0.00044587643 0.00061672831 0.000321199 -12.50351 0 78005 -12.50351 -12.50351 -0.00029977201 -0.00035922548 -0.00017722885 -0.00036286171 -12.50351 0 Loop time of 0.521087 on 1 procs for 245 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 = -12.5035102502 -12.503510314 -12.503510314 Force two-norm initial, final = 0.00115288 2.01548e-06 Force max component initial, final = 0.00102758 1.18829e-06 Final line search alpha, max atom move = 1 1.18829e-06 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49331 | 0.49331 | 0.49331 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066345 | 0.0066345 | 0.0066345 | 0.0 | 1.27 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.07 Other | | 0.0207 | | | 3.97 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78005 -12.503467 -12.503467 0.06996008 -0.048045364 0.071836295 0.18608931 -12.503467 0 78100 -12.503467 -12.503467 0.0016073629 0.00053950995 0.0022833263 0.0019992526 -12.503467 0 78200 -12.503467 -12.503467 -2.816221e-05 -7.7957728e-05 -1.4183481e-05 7.6545792e-06 -12.503467 0 78300 -12.503467 -12.503467 -1.405893e-05 2.6039962e-05 -4.9344582e-05 -1.8872171e-05 -12.503467 0 78327 -12.503467 -12.503467 -4.6609223e-06 -3.1362155e-05 1.7608715e-05 -2.2932672e-07 -12.503467 0 Loop time of 0.846958 on 1 procs for 322 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 = -12.5034666891 -12.503466712 -12.503466712 Force two-norm initial, final = 0.000683977 1.18188e-07 Force max component initial, final = 0.000609403 1.02705e-07 Final line search alpha, max atom move = 1 1.02705e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79515 | 0.79515 | 0.79515 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087593 | 0.0087593 | 0.0087593 | 0.0 | 1.03 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.06 Other | | 0.04243 | | | 5.01 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 78327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78327 -12.503453 -12.503453 0.022239961 -0.015108049 0.022803713 0.05902422 -12.503453 0 78400 -12.503453 -12.503453 -0.00072597453 -0.0006162941 -0.0013113767 -0.00025025275 -12.503453 0 78500 -12.503453 -12.503453 0.00051491031 0.00048703412 0.00054901608 0.00050868074 -12.503453 0 78582 -12.503453 -12.503453 1.4307209e-05 0.00019066756 -6.8375351e-05 -7.9370585e-05 -12.503453 0 Loop time of 0.690122 on 1 procs for 255 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 = -12.5034528942 -12.5034528965 -12.5034528965 Force two-norm initial, final = 0.000216884 1.13072e-06 Force max component initial, final = 0.000193292 6.24398e-07 Final line search alpha, max atom move = 1 6.24398e-07 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64651 | 0.64651 | 0.64651 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066161 | 0.0066161 | 0.0066161 | 0.0 | 0.96 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.05 Other | | 0.03663 | | | 5.31 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 78582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78582 -12.503469 -12.503469 -0.025749739 0.017688878 -0.026468686 -0.068469411 -12.503469 0 78600 -12.503469 -12.503469 -0.0019865933 -0.009296091 -0.012305036 0.015641348 -12.503469 0 78669 -12.503469 -12.503469 -2.2879227e-06 -4.489304e-06 4.1720053e-07 -2.7916645e-06 -12.503469 0 Loop time of 0.371608 on 1 procs for 87 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034688772 -12.5034688803 -12.5034688803 Force two-norm initial, final = 0.000251755 3.46402e-08 Force max component initial, final = 0.000224224 1.47016e-08 Final line search alpha, max atom move = 0.5 7.35078e-09 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34558 | 0.34558 | 0.34558 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025516 | 0.0025516 | 0.0025516 | 0.0 | 0.69 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Other | | 0.02328 | | | 6.27 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 78669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78669 -12.503515 -12.503515 -0.073716265 0.050057567 -0.075555347 -0.19565101 -12.503515 0 78700 -12.503515 -12.503515 0.0082041634 0.015538878 -0.00086791556 0.0099415275 -12.503515 0 78800 -12.503515 -12.503515 -0.00016247427 -0.00022730022 -0.00011397847 -0.00014614412 -12.503515 0 78900 -12.503515 -12.503515 -2.2233572e-05 -3.9851148e-05 -1.5764481e-05 -1.1085088e-05 -12.503515 0 79000 -12.503515 -12.503515 -1.4696729e-06 -1.0712106e-06 -2.2759843e-06 -1.0618239e-06 -12.503515 0 79028 -12.503515 -12.503515 -1.3262021e-09 -1.9243846e-09 2.8023465e-09 -4.8565681e-09 -12.503515 0 Loop time of 1.12825 on 1 procs for 359 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5035146238 -12.5035146486 -12.5035146486 Force two-norm initial, final = 0.000718737 4.90169e-10 Force max component initial, final = 0.000640717 1.13028e-10 Final line search alpha, max atom move = 0.5 5.6514e-11 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 1.72 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.04 Other | | 0.04585 | | | 4.06 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 79028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79028 -12.50359 -12.50359 -0.12155196 0.082637704 -0.12468921 -0.32260439 -12.50359 0 79100 -12.50359 -12.50359 -0.0018957209 -0.00089214629 -0.0097350033 0.004939987 -12.50359 0 79200 -12.50359 -12.50359 -0.0013301045 0.0036578476 -0.0023111972 -0.0053369638 -12.50359 0 79300 -12.50359 -12.50359 0.00034660875 0.00030203801 0.00011184877 0.00062593947 -12.50359 0 79313 -12.50359 -12.50359 8.6588335e-06 -3.8986241e-05 0.00054235273 -0.00047738999 -12.50359 0 Loop time of 0.706275 on 1 procs for 285 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 = -12.5035900916 -12.5035901592 -12.5035901592 Force two-norm initial, final = 0.00118529 2.38702e-06 Force max component initial, final = 0.00105646 1.77608e-06 Final line search alpha, max atom move = 1 1.77608e-06 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65929 | 0.65929 | 0.65929 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083861 | 0.0083861 | 0.0083861 | 0.0 | 1.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.08 Other | | 0.03793 | | | 5.37 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 79313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79313 -12.503695 -12.503695 -0.16921596 0.11520945 -0.17326752 -0.4495898 -12.503695 0 79400 -12.503695 -12.503695 -0.0064536344 -0.02624414 0.024047664 -0.017164428 -12.503695 0 79500 -12.503695 -12.503695 -0.00054580244 -0.0004340456 -0.00091597999 -0.00028738173 -12.503695 0 79600 -12.503695 -12.503695 6.0735812e-06 -1.1666152e-05 4.785986e-05 -1.7972964e-05 -12.503695 0 79674 -12.503695 -12.503695 1.1833378e-06 1.1072249e-06 1.2080205e-06 1.2347679e-06 -12.503695 0 Loop time of 0.708573 on 1 procs for 361 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 = -12.5036952107 -12.5036953416 -12.5036953416 Force two-norm initial, final = 0.00165126 2.15233e-08 Force max component initial, final = 0.00147231 4.05244e-09 Final line search alpha, max atom move = 0.5 2.02622e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67029 | 0.67029 | 0.67029 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091245 | 0.0091245 | 0.0091245 | 0.0 | 1.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.02853 | | | 4.03 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 79674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79674 -12.50383 -12.50383 -0.21667529 0.14791802 -0.22292423 -0.57501967 -12.50383 0 79700 -12.50383 -12.50383 0.031560286 0.031864442 0.025198639 0.037617777 -12.50383 0 79800 -12.50383 -12.50383 0.0032687826 -0.00082813005 -0.006240969 0.016875447 -12.50383 0 79900 -12.50383 -12.50383 -0.0053097239 -0.0065928542 -0.013060734 0.0037244169 -12.50383 0 80000 -12.50383 -12.50383 -0.00025237945 -0.00017696766 -0.00030258221 -0.00027758848 -12.50383 0 80009 -12.50383 -12.50383 3.3181738e-05 -3.5330751e-05 -5.0646718e-05 0.00018552268 -12.50383 0 Loop time of 0.852416 on 1 procs for 335 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 = -12.5038298815 -12.5038300963 -12.5038300963 Force two-norm initial, final = 0.00211392 6.68718e-07 Force max component initial, final = 0.00188305 6.07542e-07 Final line search alpha, max atom move = 1 6.07542e-07 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8156 | 0.8156 | 0.8156 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089371 | 0.0089371 | 0.0089371 | 0.0 | 1.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.06 Other | | 0.02728 | | | 3.20 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 80009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80009 -12.503994 -12.503994 -0.26381864 0.18063164 -0.27209516 -0.69999238 -12.503994 0 80100 -12.503994 -12.503994 0.0033292147 0.020707304 0.023267993 -0.033987653 -12.503994 0 80200 -12.503994 -12.503994 0.00064122055 0.00050438874 0.00053177986 0.00088749305 -12.503994 0 80295 -12.503994 -12.503994 4.6556587e-05 4.0045956e-05 3.1984008e-05 6.7639796e-05 -12.503994 0 Loop time of 0.578215 on 1 procs for 286 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5039939749 -12.5039942936 -12.5039942936 Force two-norm initial, final = 0.00257463 2.83519e-07 Force max component initial, final = 0.00229229 2.21502e-07 Final line search alpha, max atom move = 1 2.21502e-07 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54708 | 0.54708 | 0.54708 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075366 | 0.0075366 | 0.0075366 | 0.0 | 1.30 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.07 Other | | 0.02316 | | | 4.01 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 80295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80295 -12.504187 -12.504187 -0.3106447 0.21356144 -0.32114106 -0.82435447 -12.504187 0 80300 -12.504188 -12.504188 0.038206603 0.17985526 0.26124284 -0.32647829 -12.504188 0 80400 -12.504188 -12.504188 0.017270047 0.046912244 0.0028616608 0.0020362361 -12.504188 0 80500 -12.504188 -12.504188 0.006721924 0.018024192 -0.0075549414 0.0096965216 -12.504188 0 80600 -12.504188 -12.504188 -0.0021113578 0.0048406788 -0.0074151909 -0.0037595612 -12.504188 0 80700 -12.504188 -12.504188 -0.00077742864 -0.0011640211 -0.00037423259 -0.00079403222 -12.504188 0 80745 -12.504188 -12.504188 1.339689e-05 2.5132576e-05 5.0789262e-06 9.9791671e-06 -12.504188 0 Loop time of 1.10382 on 1 procs for 450 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 = -12.5041873293 -12.5041877717 -12.5041877717 Force two-norm initial, final = 0.00303344 1.03409e-07 Force max component initial, final = 0.00269952 8.23005e-08 Final line search alpha, max atom move = 1 8.23005e-08 Iterations, force evaluations = 450 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012492 | 0.012492 | 0.012492 | 0.0 | 1.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.03767 | | | 3.41 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 80745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80745 -12.50441 -12.50441 -0.35712061 0.24652928 -0.37031229 -0.94757882 -12.50441 0 80800 -12.50441 -12.50441 -0.023245714 -0.019539795 -0.013890098 -0.036307249 -12.50441 0 80900 -12.50441 -12.50441 -3.0954627e-06 -1.4270029e-05 1.9586493e-05 -1.4602853e-05 -12.50441 0 81000 -12.50441 -12.50441 6.0317399e-09 1.1476825e-07 1.2527509e-07 -2.2194812e-07 -12.50441 0 81100 -12.50441 -12.50441 2.1132625e-09 2.281248e-09 1.9031882e-09 2.1553512e-09 -12.50441 0 81102 -12.50441 -12.50441 -6.1239905e-10 2.2503779e-09 5.846232e-10 -4.6721983e-09 -12.50441 0 Loop time of 1.27968 on 1 procs for 357 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 = -12.50440975 -12.5044103348 -12.5044103348 Force two-norm initial, final = 0.00348899 1.84612e-11 Force max component initial, final = 0.003103 1.52999e-11 Final line search alpha, max atom move = 1 1.52999e-11 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 2.04 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.07772 | | | 6.07 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 81102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81102 -12.504662 -12.504662 0.27590896 1.3324642 0.32726391 -0.83200128 -12.504662 0 81200 -12.504663 -12.504663 -0.00035143578 -0.00087253792 -0.0014198575 0.0012380881 -12.504663 0 81300 -12.504663 -12.504663 7.7678973e-06 -1.7827914e-05 -2.5283804e-05 6.641541e-05 -12.504663 0 81362 -12.504663 -12.504663 -3.9515582e-07 -4.0005956e-06 -3.658364e-06 6.4734921e-06 -12.504663 0 Loop time of 0.576317 on 1 procs for 260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5046620418 -12.5046625406 -12.5046625406 Force two-norm initial, final = 0.00528546 2.90622e-08 Force max component initial, final = 0.00436332 2.11988e-08 Final line search alpha, max atom move = 1 2.11988e-08 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54213 | 0.54213 | 0.54213 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 1.44 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.08 Other | | 0.02537 | | | 4.40 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 81362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81362 -12.504952 -12.504952 -0.45479936 0.30528361 -0.47792744 -1.1917543 -12.504952 0 81400 -12.504953 -12.504953 -0.02513411 -0.086964469 -0.031526462 0.043088602 -12.504953 0 81500 -12.504953 -12.504953 0.0070751077 0.004424161 0.0072264231 0.0095747391 -12.504953 0 81600 -12.504953 -12.504953 -0.00014901228 2.4778415e-05 0.00056520985 -0.0010370251 -12.504953 0 81700 -12.504953 -12.504953 -5.658837e-05 -0.00012895795 -5.663092e-05 1.582376e-05 -12.504953 0 81717 -12.504953 -12.504953 -2.5821478e-08 -8.3193754e-08 -2.891447e-08 3.4643789e-08 -12.504953 0 Loop time of 0.824063 on 1 procs for 355 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5049523687 -12.5049532968 -12.5049532968 Force two-norm initial, final = 0.00439859 1.23422e-08 Force max component initial, final = 0.00390258 2.66637e-09 Final line search alpha, max atom move = 0.5 1.33319e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78116 | 0.78116 | 0.78116 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094473 | 0.0094473 | 0.0094473 | 0.0 | 1.15 Output | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.12 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.06 Other | | 0.03198 | | | 3.88 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 81717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81717 -12.505271 -12.505271 -0.49953697 0.33877904 -0.52694655 -1.3104434 -12.505271 0 81800 -12.505272 -12.505272 0.087324652 0.12326603 0.14378102 -0.0050731002 -12.505272 0 81900 -12.505272 -12.505272 0.0020401098 0.0015731463 0.0019863032 0.00256088 -12.505272 0 82000 -12.505272 -12.505272 1.5066885e-05 -2.3042716e-06 -5.7832416e-06 5.3288167e-05 -12.505272 0 82072 -12.505272 -12.505272 -1.21763e-09 -2.0405676e-07 1.0924945e-07 9.1154421e-08 -12.505272 0 Loop time of 0.962653 on 1 procs for 355 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5052710596 -12.505272183 -12.505272183 Force two-norm initial, final = 0.00484063 1.1056e-08 Force max component initial, final = 0.00429118 1.9891e-09 Final line search alpha, max atom move = 0.5 9.94549e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89273 | 0.89273 | 0.89273 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01113 | 0.01113 | 0.01113 | 0.0 | 1.16 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.05811 | | | 6.04 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 82072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82072 -12.505618 -12.505618 -0.54359654 0.37249413 -0.57599314 -1.4272906 -12.505618 0 82100 -12.505619 -12.505619 -0.10446531 -0.23844175 -0.20119307 0.12623888 -12.505619 0 82200 -12.505619 -12.505619 0.017752665 0.029117433 0.025684218 -0.0015436542 -12.505619 0 82300 -12.505619 -12.505619 -0.005203922 -0.0032050988 -0.0060145247 -0.0063921427 -12.505619 0 82400 -12.505619 -12.505619 0.0012423752 6.4158567e-06 0.0012995479 0.0024211618 -12.505619 0 82500 -12.505619 -12.505619 -2.0163745e-05 0.00021897361 0.00024721668 -0.00052668153 -12.505619 0 82600 -12.505619 -12.505619 3.9443865e-05 2.9702312e-05 2.823526e-05 6.0394024e-05 -12.505619 0 82700 -12.505619 -12.505619 -1.7999284e-05 -2.4151959e-05 -2.4806095e-05 -5.0397973e-06 -12.505619 0 82800 -12.505619 -12.505619 1.473925e-06 2.6313723e-06 2.5311699e-06 -7.4076712e-07 -12.505619 0 82875 -12.505619 -12.505619 -6.1983751e-06 -1.2606649e-06 -5.358691e-06 -1.197577e-05 -12.505619 0 Loop time of 2.02074 on 1 procs for 803 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 = -12.5056175077 -12.5056188419 -12.5056188419 Force two-norm initial, final = 0.00527731 4.32577e-08 Force max component initial, final = 0.00467372 3.92153e-08 Final line search alpha, max atom move = 1 3.92153e-08 Iterations, force evaluations = 803 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9186 | 1.9186 | 1.9186 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023795 | 0.023795 | 0.023795 | 0.0 | 1.18 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.07 Other | | 0.07684 | | | 3.80 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 82875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82875 -12.505991 -12.505991 -0.5869002 0.40645567 -0.6250645 -1.5420918 -12.505991 0 82900 -12.505993 -12.505993 0.018764897 -0.079932575 0.022134686 0.11409258 -12.505993 0 83000 -12.505993 -12.505993 0.0021636141 0.082172317 0.026987028 -0.1026685 -12.505993 0 83100 -12.505993 -12.505993 -0.002421473 -0.0039791441 -0.0041307379 0.00084546316 -12.505993 0 83200 -12.505993 -12.505993 0.0021941351 0.0021168408 0.0018297492 0.0026358153 -12.505993 0 83300 -12.505993 -12.505993 1.0957465e-06 -1.145935e-05 1.566639e-05 -9.1980031e-07 -12.505993 0 83372 -12.505993 -12.505993 6.2336151e-06 3.7687988e-06 1.0405929e-05 4.5261172e-06 -12.505993 0 Loop time of 1.78473 on 1 procs for 497 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 = -12.5059913067 -12.5059928662 -12.5059928662 Force two-norm initial, final = 0.00570804 4.0092e-08 Force max component initial, final = 0.00504955 3.40735e-08 Final line search alpha, max atom move = 1 3.40735e-08 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014099 | 0.014099 | 0.014099 | 0.0 | 0.79 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.04 Other | | 0.064 | | | 3.59 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 83372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83372 -12.506392 -12.506392 -0.62933312 0.44069439 -0.67412606 -1.6545677 -12.506392 0 83400 -12.506394 -12.506394 -0.066953567 -0.16180041 -0.1157143 0.07665401 -12.506394 0 83500 -12.506394 -12.506394 0.041929092 0.087529629 0.10333883 -0.065081178 -12.506394 0 83598 -12.506394 -12.506394 0.00019702191 0.00050620946 0.00017426542 -8.9409138e-05 -12.506394 0 Loop time of 0.808813 on 1 procs for 226 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 = -12.5063919956 -12.5063937935 -12.5063937935 Force two-norm initial, final = 0.00613199 1.80962e-06 Force max component initial, final = 0.00541774 1.65749e-06 Final line search alpha, max atom move = 1 1.65749e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78139 | 0.78139 | 0.78139 | 0.0 | 96.61 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Comm | 0.0065718 | 0.0065718 | 0.0065718 | 0.0 | 0.81 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.05 Other | | 0.01963 | | | 2.43 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 83598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83598 -12.506819 -12.506819 -0.67063996 0.47572635 -0.7230415 -1.7646047 -12.506819 0 83600 -12.506819 -12.506819 -0.12289656 -0.19705122 -0.17740217 0.0057637144 -12.506819 0 83700 -12.506821 -12.506821 0.022965658 0.064772226 0.040398514 -0.036273767 -12.506821 0 83800 -12.506821 -12.506821 -0.0046025516 -0.0040136083 -0.0080941724 -0.001699874 -12.506821 0 83900 -12.506821 -12.506821 9.0094954e-05 7.5387847e-05 0.00011469918 8.0197832e-05 -12.506821 0 83953 -12.506821 -12.506821 -4.1922884e-09 5.9529608e-08 -4.5265551e-08 -2.6840922e-08 -12.506821 0 Loop time of 0.775713 on 1 procs for 355 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5068190545 -12.5068211012 -12.5068211012 Force two-norm initial, final = 0.00654905 1.63801e-08 Force max component initial, final = 0.00577793 3.45608e-09 Final line search alpha, max atom move = 0.5 1.72804e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71812 | 0.71812 | 0.71812 | 0.0 | 92.58 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.11 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 1.60 Output | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.12 Modify | 0.0062306 | 0.0062306 | 0.0062306 | 0.0 | 0.80 Other | | 0.03714 | | | 4.79 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 83953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83953 -12.507276 -12.507276 -1.3937924 0.13448891 -1.5241 -2.7917662 -12.507276 0 84000 -12.50728 -12.50728 0.029708158 0.039317028 0.021642314 0.028165131 -12.50728 0 84100 -12.50728 -12.50728 0.020808635 0.022802621 0.026889415 0.012733868 -12.50728 0 84200 -12.50728 -12.50728 0.00063343484 0.00042857042 0.00098220557 0.00048952853 -12.50728 0 84300 -12.50728 -12.50728 0.00029939104 0.00050140265 -0.00011871511 0.00051548559 -12.50728 0 84331 -12.50728 -12.50728 -4.4019893e-08 5.5243679e-06 -2.0851513e-06 -3.5712762e-06 -12.50728 0 Loop time of 0.860622 on 1 procs for 378 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5072764794 -12.5072802433 -12.5072802433 Force two-norm initial, final = 0.0105276 1.45548e-07 Force max component initial, final = 0.009141 3.37258e-08 Final line search alpha, max atom move = 0.5 1.68629e-08 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80266 | 0.80266 | 0.80266 | 0.0 | 93.26 Neigh | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.15 Comm | 0.010148 | 0.010148 | 0.010148 | 0.0 | 1.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.04589 | | | 5.33 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 84331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84331 -12.507764 -12.507764 -0.75641232 0.54785014 -0.82953385 -1.9875533 -12.507764 0 84400 -12.507766 -12.507766 -0.029473976 0.10093995 -0.05533344 -0.13402843 -12.507766 0 84500 -12.507766 -12.507766 -0.038015121 -0.045524505 0.013882555 -0.082403414 -12.507766 0 84600 -12.507766 -12.507766 -0.012149795 -0.0065147376 -0.016139804 -0.013794842 -12.507766 0 84700 -12.507766 -12.507766 0.00039284133 0.0043191592 -0.0019433812 -0.001197254 -12.507766 0 84800 -12.507766 -12.507766 -0.00032318323 -0.00048545301 -6.8933787e-05 -0.00041516288 -12.507766 0 84900 -12.507766 -12.507766 -1.8554846e-05 -1.6309057e-05 -0.00010029559 6.0940109e-05 -12.507766 0 85000 -12.507766 -12.507766 3.0685289e-05 1.7093655e-05 3.8132408e-05 3.6829803e-05 -12.507766 0 85037 -12.507766 -12.507766 -2.7845791e-09 -2.081913e-08 -1.3291996e-09 1.3794592e-08 -12.507766 0 Loop time of 1.5005 on 1 procs for 706 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5077638381 -12.5077664294 -12.5077664294 Force two-norm initial, final = 0.00740321 8.68664e-09 Force max component initial, final = 0.00650749 2.07565e-09 Final line search alpha, max atom move = 0.5 1.03783e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 95.27 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Comm | 0.016619 | 0.016619 | 0.016619 | 0.0 | 1.11 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.05274 | | | 3.51 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 85037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85037 -12.508274 -12.508274 -0.79452205 0.58352944 -0.87869115 -2.0884044 -12.508274 0 85100 -12.508277 -12.508277 0.17999478 0.21817556 0.22528341 0.096525369 -12.508277 0 85200 -12.508277 -12.508277 0.073586731 0.079241163 0.11890599 0.022613044 -12.508277 0 85300 -12.508277 -12.508277 0.0098649527 0.018848211 0.0088729956 0.0018736519 -12.508277 0 85400 -12.508277 -12.508277 0.00013850012 0.0003387452 -0.00013252663 0.00020928179 -12.508277 0 85493 -12.508277 -12.508277 -7.2948506e-05 -5.2103822e-05 -4.5384763e-05 -0.00012135693 -12.508277 0 Loop time of 1.0703 on 1 procs for 456 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 = -12.5082742454 -12.5082771123 -12.5082771123 Force two-norm initial, final = 0.00779372 4.59502e-07 Force max component initial, final = 0.00683751 3.97329e-07 Final line search alpha, max atom move = 1 3.97329e-07 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 95.29 Neigh | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.07 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 1.15 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.03661 | | | 3.42 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 85493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85493 -12.508816 -12.508816 -0.15631683 1.4112584 -0.59861832 -1.2815906 -12.508816 0 85500 -12.508818 -12.508818 0.10333847 -0.029731712 0.10814531 0.23160181 -12.508818 0 85600 -12.508818 -12.508818 0.0097664209 0.015368652 0.016786695 -0.0028560839 -12.508818 0 85700 -12.508818 -12.508818 -0.000466236 -0.0006569899 -0.00012728719 -0.00061443091 -12.508818 0 85800 -12.508818 -12.508818 2.7782349e-05 -0.00011035484 0.00010302961 9.0672277e-05 -12.508818 0 85865 -12.508818 -12.508818 -1.4841713e-05 -4.1233302e-05 2.4324588e-05 -2.7616424e-05 -12.508818 0 Loop time of 0.857425 on 1 procs for 372 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5088162654 -12.5088183947 -12.5088183947 Force two-norm initial, final = 0.00668467 2.9193e-07 Force max component initial, final = 0.00462039 1.34991e-07 Final line search alpha, max atom move = 0.5 6.74957e-08 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8168 | 0.8168 | 0.8168 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099702 | 0.0099702 | 0.0099702 | 0.0 | 1.16 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.06 Other | | 0.02999 | | | 3.50 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 85865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85865 -12.50938 -12.50938 -0.87023011 0.65097282 -0.97791172 -2.2837514 -12.50938 0 85900 -12.509384 -12.509384 0.0045944265 0.04480399 -0.014446601 -0.016574109 -12.509384 0 86000 -12.509384 -12.509384 -0.013214141 -0.02257552 -0.017143862 7.6958433e-05 -12.509384 0 86100 -12.509384 -12.509384 0.0038621176 -0.013363863 0.020374653 0.0045755626 -12.509384 0 86200 -12.509384 -12.509384 0.0030230156 0.00078678621 0.0029165314 0.0053657291 -12.509384 0 86300 -12.509384 -12.509384 -4.3691434e-07 -2.6490278e-06 -1.4724537e-06 2.8107384e-06 -12.509384 0 86378 -12.509384 -12.509384 -1.0206228e-06 -1.5453755e-06 -1.4627286e-06 -5.3764184e-08 -12.509384 0 Loop time of 1.22208 on 1 procs for 513 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 = -12.5093803258 -12.5093837589 -12.5093837589 Force two-norm initial, final = 0.00855311 8.24496e-09 Force max component initial, final = 0.00747683 5.05923e-09 Final line search alpha, max atom move = 1 5.05923e-09 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 95.26 Neigh | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.07 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 1.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.04234 | | | 3.46 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 86378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86378 -12.509967 -12.509967 -0.90353095 0.68782323 -1.0265974 -2.3718187 -12.509967 0 86400 -12.50997 -12.50997 -0.034878309 -0.0014358117 0.057290541 -0.16048966 -12.50997 0 86500 -12.509971 -12.509971 0.018327656 0.0093521996 0.078168436 -0.032537669 -12.509971 0 86600 -12.509971 -12.509971 0.013766289 -0.0014762776 0.01134378 0.031431366 -12.509971 0 86700 -12.509971 -12.509971 -0.0027021982 -0.0010755566 -0.0056507883 -0.0013802499 -12.509971 0 86739 -12.509971 -12.509971 1.6321848e-05 2.2020865e-05 1.1968958e-05 1.4975721e-05 -12.509971 0 Loop time of 0.984649 on 1 procs for 361 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5099670466 -12.5099707579 -12.5099707579 Force two-norm initial, final = 0.00890619 5.83351e-07 Force max component initial, final = 0.00776493 1.0077e-07 Final line search alpha, max atom move = 0.5 5.03848e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91131 | 0.91131 | 0.91131 | 0.0 | 92.55 Neigh | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.11 Comm | 0.0098209 | 0.0098209 | 0.0098209 | 0.0 | 1.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.05 Other | | 0.06185 | | | 6.28 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 86739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86739 -12.510574 -12.510574 -0.93494541 0.72510256 -1.0750315 -2.4549073 -12.510574 0 86800 -12.510578 -12.510578 -0.097228394 -0.075177845 -0.15541176 -0.061095574 -12.510578 0 86900 -12.510578 -12.510578 -0.013447801 -0.043400305 0.0140079 -0.010950997 -12.510578 0 87000 -12.510578 -12.510578 0.007546969 0.01113681 0.0052302589 0.0062738379 -12.510578 0 87100 -12.510578 -12.510578 0.0071655233 -0.0072960824 0.018714866 0.010077786 -12.510578 0 87200 -12.510578 -12.510578 0.0026501727 0.0035557746 0.0031945301 0.0012002134 -12.510578 0 87300 -12.510578 -12.510578 0.00058680565 0.00014802484 0.0010703745 0.00054201759 -12.510578 0 87400 -12.510578 -12.510578 0.00012690461 7.5203015e-05 0.00034437611 -3.8865277e-05 -12.510578 0 87500 -12.510578 -12.510578 5.6727855e-06 7.4275774e-06 7.6567966e-06 1.9339826e-06 -12.510578 0 87600 -12.510578 -12.510578 7.3319788e-08 1.5124724e-08 6.2046125e-08 1.4278852e-07 -12.510578 0 87700 -12.510578 -12.510578 8.1605808e-09 -4.839671e-08 -2.3378014e-08 9.6256467e-08 -12.510578 0 87800 -12.510578 -12.510578 1.2864315e-12 -3.3413746e-11 7.0941573e-12 3.0178883e-11 -12.510578 0 87841 -12.510578 -12.510578 -1.8130617e-10 -1.6621372e-10 3.921057e-10 -7.6981048e-10 -12.510578 0 Loop time of 3.68195 on 1 procs for 1102 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 = -12.5105742769 -12.5105782646 -12.5105782646 Force two-norm initial, final = 0.00924478 2.8982e-12 Force max component initial, final = 0.0080367 2.52017e-12 Final line search alpha, max atom move = 1 2.52017e-12 Iterations, force evaluations = 1102 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4452 | 3.4452 | 3.4452 | 0.0 | 93.57 Neigh | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.02 Comm | 0.070081 | 0.070081 | 0.070081 | 0.0 | 1.90 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.04 Other | | 0.164 | | | 4.45 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 87841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87841 -12.511201 -12.511201 -0.96434241 0.76280718 -1.1232359 -2.5325985 -12.511201 0 87900 -12.511205 -12.511205 -0.0014771078 -0.0092856508 -0.00025253204 0.0051068594 -12.511205 0 88000 -12.511205 -12.511205 -0.0090148715 -0.0033751673 -0.017430134 -0.0062393135 -12.511205 0 88100 -12.511205 -12.511205 0.0027358925 0.0024742001 0.0035794819 0.0021539954 -12.511205 0 88200 -12.511205 -12.511205 -0.0056436331 -0.0058989411 -0.0069220453 -0.0041099131 -12.511205 0 88262 -12.511205 -12.511205 0.001567736 0.0013706683 0.0017075097 0.0016250299 -12.511205 0 Loop time of 1.0081 on 1 procs for 421 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 = -12.5112007796 -12.5112050312 -12.5112050312 Force two-norm initial, final = 0.00956768 8.95552e-06 Force max component initial, final = 0.00829078 5.58961e-06 Final line search alpha, max atom move = 1 5.58961e-06 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94155 | 0.94155 | 0.94155 | 0.0 | 93.40 Neigh | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.07 Comm | 0.010642 | 0.010642 | 0.010642 | 0.0 | 1.06 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.05449 | | | 5.41 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 88262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88262 -12.511845 -12.511845 -0.98989772 0.80237655 -1.1693814 -2.6026883 -12.511845 0 88300 -12.511849 -12.511849 0.043371687 0.12451217 0.018007095 -0.012404203 -12.511849 0 88400 -12.51185 -12.51185 -0.00027484593 4.0244471e-05 -2.5877925e-05 -0.00083890433 -12.51185 0 88500 -12.51185 -12.51185 -1.3397309e-05 -1.5838856e-05 -2.2875999e-05 -1.4770735e-06 -12.51185 0 88600 -12.51185 -12.51185 6.5764608e-08 1.5981773e-07 -7.8712331e-07 8.2459941e-07 -12.51185 0 88620 -12.51185 -12.51185 5.8409319e-11 2.1376258e-09 2.1151879e-10 -2.1739167e-09 -12.51185 0 Loop time of 0.783175 on 1 procs for 358 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5118451699 -12.51184968 -12.51184968 Force two-norm initial, final = 0.00986775 3.82443e-10 Force max component initial, final = 0.00851995 7.3414e-11 Final line search alpha, max atom move = 0.5 3.6707e-11 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74193 | 0.74193 | 0.74193 | 0.0 | 94.73 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.13 Comm | 0.0099535 | 0.0099535 | 0.0099535 | 0.0 | 1.27 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.02963 | | | 3.78 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 88620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88620 -12.512506 -12.512506 -1.0161411 0.83970288 -1.2185502 -2.669576 -12.512506 0 88700 -12.512511 -12.512511 0.027933073 0.065986801 -0.089653622 0.10746604 -12.512511 0 88800 -12.512511 -12.512511 0.026479643 0.026847268 0.029597138 0.022994524 -12.512511 0 88900 -12.512511 -12.512511 0.012706703 -0.0058576813 0.054007737 -0.010029945 -12.512511 0 89000 -12.512511 -12.512511 0.011841669 0.020033054 -0.0027299785 0.018221932 -12.512511 0 89100 -12.512511 -12.512511 5.4007281e-06 -3.443351e-07 1.642563e-06 1.4903956e-05 -12.512511 0 89200 -12.512511 -12.512511 2.8286105e-08 -1.2695542e-08 1.7124678e-09 9.584139e-08 -12.512511 0 89300 -12.512511 -12.512511 1.3243685e-08 6.5863827e-10 1.2679701e-08 2.6392717e-08 -12.512511 0 89400 -12.512511 -12.512511 4.2804667e-10 -4.9144436e-09 -1.2461199e-09 7.4447035e-09 -12.512511 0 89407 -12.512511 -12.512511 2.3535768e-09 4.8370778e-09 2.1493775e-09 7.4275108e-11 -12.512511 0 Loop time of 1.98687 on 1 procs for 787 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 = -12.5125059441 -12.512510692 -12.512510692 Force two-norm initial, final = 0.0101603 1.74083e-11 Force max component initial, final = 0.00873862 1.58329e-11 Final line search alpha, max atom move = 1 1.58329e-11 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8822 | 1.8822 | 1.8822 | 0.0 | 94.73 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.04 Comm | 0.036523 | 0.036523 | 0.036523 | 0.0 | 1.84 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.06 Other | | 0.06604 | | | 3.32 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 89407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89407 -12.513181 -12.513181 -1.0381364 0.87889449 -1.2655182 -2.7277853 -12.513181 0 89500 -12.513186 -12.513186 0.0071379434 -0.011138591 0.024347132 0.0082052887 -12.513186 0 89600 -12.513186 -12.513186 0.0036709358 0.006426736 -0.0035152546 0.0081013259 -12.513186 0 89700 -12.513186 -12.513186 0.00014099474 0.00088108022 -0.0019006586 0.0014425626 -12.513186 0 89800 -12.513186 -12.513186 -8.0794656e-06 1.1624673e-06 -2.881034e-06 -2.251983e-05 -12.513186 0 89900 -12.513186 -12.513186 -1.2136167e-07 -7.7308201e-08 -1.7583519e-07 -1.1094161e-07 -12.513186 0 89904 -12.513186 -12.513186 2.3188058e-08 -7.1939429e-08 -8.0661124e-07 9.4811485e-07 -12.513186 0 Loop time of 1.14802 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5131814267 -12.5131863972 -12.5131863972 Force two-norm initial, final = 0.0104269 4.08686e-09 Force max component initial, final = 0.00892886 3.10348e-09 Final line search alpha, max atom move = 1 3.10348e-09 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 94.66 Neigh | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.15 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 1.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.04479 | | | 3.90 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 89904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89904 -12.51387 -12.51387 -1.0572206 0.91858855 -1.3119051 -2.7783451 -12.51387 0 90000 -12.513875 -12.513875 -0.0073841102 0.014419107 -0.030252224 -0.006319214 -12.513875 0 90100 -12.513875 -12.513875 -0.0076327306 -0.0050882326 -0.017958908 0.00014894897 -12.513875 0 90200 -12.513875 -12.513875 -0.00013222859 -0.00016514285 -0.00030399231 7.2449404e-05 -12.513875 0 90300 -12.513875 -12.513875 -0.00011336714 -0.00018942706 -3.1740768e-05 -0.00011893359 -12.513875 0 90372 -12.513875 -12.513875 -8.6827822e-07 -5.6945607e-07 8.1030507e-07 -2.8456836e-06 -12.513875 0 Loop time of 1.06046 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.513869792 -12.5138749629 -12.5138749629 Force two-norm initial, final = 0.0106717 9.97654e-09 Force max component initial, final = 0.00909404 9.31452e-09 Final line search alpha, max atom move = 1 9.31452e-09 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 94.48 Neigh | 0.0020647 | 0.0020647 | 0.0020647 | 0.0 | 0.19 Comm | 0.013386 | 0.013386 | 0.013386 | 0.0 | 1.26 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.04229 | | | 3.99 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 90372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90372 -12.514569 -12.514569 -1.073145 0.95878385 -1.3576017 -2.8206171 -12.514569 0 90400 -12.514574 -12.514574 0.023715977 0.072413412 0.016526047 -0.017791529 -12.514574 0 90500 -12.514574 -12.514574 0.00479891 0.00078574333 0.0028227979 0.010788189 -12.514574 0 90600 -12.514574 -12.514574 0.0024413524 -0.00226944 0.0016283504 0.0079651468 -12.514574 0 90700 -12.514574 -12.514574 0.00046370415 -0.000388961 0.0011403502 0.00063972325 -12.514574 0 90742 -12.514574 -12.514574 1.6301804e-05 1.5406294e-05 -7.9001762e-06 4.1399295e-05 -12.514574 0 Loop time of 0.8231 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5145690377 -12.5145743826 -12.5145743826 Force two-norm initial, final = 0.0108927 5.0015e-07 Force max component initial, final = 0.00923208 1.35504e-07 Final line search alpha, max atom move = 0.5 6.77519e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77608 | 0.77608 | 0.77608 | 0.0 | 94.29 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.21 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 1.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.03356 | | | 4.08 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 90742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90742 -12.515277 -12.515277 -1.0856271 0.99949152 -1.4025041 -2.8538686 -12.515277 0 90800 -12.515282 -12.515282 0.097553681 0.12930589 0.08391066 0.079444497 -12.515282 0 90900 -12.515282 -12.515282 -0.0083088826 -0.0054992627 -0.01178553 -0.0076418549 -12.515282 0 91000 -12.515282 -12.515282 0.0013210173 0.00095780639 0.002823951 0.00018129458 -12.515282 0 91100 -12.515282 -12.515282 1.7502864e-06 -6.1189006e-06 7.3119561e-06 4.0578037e-06 -12.515282 0 91200 -12.515282 -12.515282 7.0159249e-07 -5.2819074e-07 1.7993178e-06 8.3365041e-07 -12.515282 0 91300 -12.515282 -12.515282 8.5401399e-09 8.9973424e-11 1.547978e-08 1.0050667e-08 -12.515282 0 91331 -12.515282 -12.515282 -2.3662527e-10 -4.0255523e-10 -3.8607583e-10 7.8755247e-11 -12.515282 0 Loop time of 1.4287 on 1 procs for 589 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 = -12.5152769773 -12.5152824652 -12.5152824652 Force two-norm initial, final = 0.0110881 2.61335e-12 Force max component initial, final = 0.00934058 1.31747e-12 Final line search alpha, max atom move = 1 1.31747e-12 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 94.02 Neigh | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 0.14 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 1.19 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.07 Other | | 0.06528 | | | 4.57 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 91331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91331 -12.515997 -12.515997 -1.4376979 0.46794599 -1.4464508 -3.3345888 -12.515997 0 91400 -12.516003 -12.516003 0.12471422 0.344565 0.064755943 -0.035178285 -12.516003 0 91500 -12.516003 -12.516003 -0.027345195 -0.042413734 -0.031888503 -0.0077333493 -12.516003 0 91600 -12.516003 -12.516003 0.0010737518 0.0020954523 0.00092408511 0.00020171788 -12.516003 0 91652 -12.516003 -12.516003 0.0013704288 2.546498e-05 0.0015838068 0.0025020146 -12.516003 0 Loop time of 0.800677 on 1 procs for 321 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 = -12.5159965686 -12.5160031046 -12.5160031046 Force two-norm initial, final = 0.0121742 9.72027e-06 Force max component initial, final = 0.0109136 8.18871e-06 Final line search alpha, max atom move = 1 8.18871e-06 Iterations, force evaluations = 321 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75827 | 0.75827 | 0.75827 | 0.0 | 94.70 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.11 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 1.26 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.07 Other | | 0.03076 | | | 3.84 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 91652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91652 -12.516722 -12.516722 -1.1026738 1.0793901 -1.4897286 -2.8976829 -12.516722 0 91700 -12.516728 -12.516728 0.008989681 0.035669536 0.026082924 -0.034783417 -12.516728 0 91800 -12.516728 -12.516728 -0.0020784782 0.003435387 -0.018087097 0.0084162756 -12.516728 0 91900 -12.516728 -12.516728 -0.00126558 -0.00072444466 -0.0010942864 -0.0019780089 -12.516728 0 91938 -12.516728 -12.516728 -0.00034694171 -0.00037511717 -0.00035757258 -0.00030813538 -12.516728 0 Loop time of 0.69634 on 1 procs for 286 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5167222505 -12.5167279356 -12.5167279356 Force two-norm initial, final = 0.0114124 1.98341e-06 Force max component initial, final = 0.00948319 1.22756e-06 Final line search alpha, max atom move = 1 1.22756e-06 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65901 | 0.65901 | 0.65901 | 0.0 | 94.64 Neigh | 0.001945 | 0.001945 | 0.001945 | 0.0 | 0.28 Comm | 0.0082986 | 0.0082986 | 0.0082986 | 0.0 | 1.19 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.07 Other | | 0.02654 | | | 3.81 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 91938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91938 -12.517448 -12.517448 -1.1049448 1.121084 -1.5333841 -2.9025344 -12.517448 0 92000 -12.517454 -12.517454 -0.069668797 -0.061204013 0.046490284 -0.19429266 -12.517454 0 92100 -12.517454 -12.517454 -0.0032181402 0.0012120958 -0.0033961201 -0.0074703961 -12.517454 0 92200 -12.517454 -12.517454 -0.0026300423 -0.0025812907 -0.0015841182 -0.003724718 -12.517454 0 92300 -12.517454 -12.517454 -0.016521666 -0.02220799 -0.015457052 -0.011899957 -12.517454 0 92400 -12.517454 -12.517454 -3.6726066e-06 -3.2479842e-05 2.1636507e-05 -1.744849e-07 -12.517454 0 92500 -12.517454 -12.517454 -2.7807757e-06 1.6020754e-06 -7.5304702e-06 -2.4139324e-06 -12.517454 0 92501 -12.517454 -12.517454 3.7588714e-06 7.0496312e-06 2.5292793e-07 3.9740551e-06 -12.517454 0 Loop time of 1.39194 on 1 procs for 563 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5174480132 -12.5174537299 -12.5174537299 Force two-norm initial, final = 0.0115303 2.65439e-08 Force max component initial, final = 0.00949873 2.30689e-08 Final line search alpha, max atom move = 1 2.30689e-08 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 94.96 Neigh | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.15 Comm | 0.016179 | 0.016179 | 0.016179 | 0.0 | 1.16 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.05083 | | | 3.65 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 92501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92501 -12.518172 -12.518172 -1.100532 1.1639586 -1.5733416 -2.8922131 -12.518172 0 92600 -12.518177 -12.518177 -0.11047502 -0.17707458 -0.0012016737 -0.15314881 -12.518177 0 92700 -12.518177 -12.518177 -0.050174959 -0.015132541 -0.084107688 -0.051284646 -12.518177 0 92800 -12.518177 -12.518177 -0.01640138 -0.062853268 0.024075006 -0.010425878 -12.518177 0 92900 -12.518177 -12.518177 -0.025616013 -0.022693995 -0.031286037 -0.022868007 -12.518177 0 93000 -12.518177 -12.518177 0.0056380103 -0.0021099978 0.0048787677 0.014145261 -12.518177 0 93100 -12.518177 -12.518177 0.00086839714 -0.0013043529 0.0035929121 0.0003166322 -12.518177 0 93200 -12.518177 -12.518177 -0.00023974392 -0.00017335536 -0.00039752231 -0.00014835408 -12.518177 0 93218 -12.518177 -12.518177 2.516246e-08 -2.9651898e-06 -1.9063668e-06 4.9470439e-06 -12.518177 0 Loop time of 1.97485 on 1 procs for 717 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5181717544 -12.5181774519 -12.5181774519 Force two-norm initial, final = 0.0116042 5.93211e-08 Force max component initial, final = 0.00946461 1.61891e-08 Final line search alpha, max atom move = 0.5 8.09454e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8776 | 1.8776 | 1.8776 | 0.0 | 95.08 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.09 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 0.98 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.06 Other | | 0.07488 | | | 3.79 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 93218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93218 -12.51889 -12.51889 -1.0915237 1.2067766 -1.6120617 -2.869286 -12.51889 0 93300 -12.518896 -12.518896 -0.12073636 -0.065035781 -0.23695032 -0.060222982 -12.518896 0 93400 -12.518896 -12.518896 -0.079943778 -0.091900775 -0.11048186 -0.037448693 -12.518896 0 93500 -12.518896 -12.518896 -0.0069623523 -0.0058054498 -0.00629105 -0.0087905572 -12.518896 0 93600 -12.518896 -12.518896 0.0030783496 0.0067756658 0.0037900414 -0.0013306584 -12.518896 0 93636 -12.518896 -12.518896 0.00064965449 0.0021189865 0.00099923907 -0.0011692621 -12.518896 0 Loop time of 1.58067 on 1 procs for 418 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 = -12.518890204 -12.5188958343 -12.5188958343 Force two-norm initial, final = 0.0116442 8.70424e-06 Force max component initial, final = 0.00938924 6.93356e-06 Final line search alpha, max atom move = 1 6.93356e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.508 | 1.508 | 1.508 | 0.0 | 95.40 Neigh | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.12 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 0.69 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.04 Other | | 0.05906 | | | 3.74 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 93636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93636 -12.5196 -12.5196 -1.0765826 1.2519983 -1.647986 -2.83376 -12.5196 0 93700 -12.519605 -12.519605 0.00049786767 0.032363271 0.020355571 -0.051225239 -12.519605 0 93800 -12.519605 -12.519605 -0.029053893 -0.037056524 -0.026842788 -0.023262367 -12.519605 0 93900 -12.519605 -12.519605 0.00033519008 0.00019747765 0.00022874755 0.00057934505 -12.519605 0 93991 -12.519605 -12.519605 -3.7324404e-09 6.8532459e-07 -9.0336692e-07 2.0684501e-07 -12.519605 0 Loop time of 1.03202 on 1 procs for 355 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5195998625 -12.5196053735 -12.5196053735 Force two-norm initial, final = 0.0116517 2.73444e-08 Force max component initial, final = 0.00927266 4.32338e-09 Final line search alpha, max atom move = 0.5 2.16169e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96505 | 0.96505 | 0.96505 | 0.0 | 93.51 Neigh | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.14 Comm | 0.0090718 | 0.0090718 | 0.0090718 | 0.0 | 0.88 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.05 Other | | 0.0559 | | | 5.42 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 93991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93991 -12.520297 -12.520297 -1.0573248 1.2931658 -1.6839024 -2.7812379 -12.520297 0 94000 -12.520301 -12.520301 -0.12207937 -0.085986805 0.020164916 -0.30041623 -12.520301 0 94100 -12.520302 -12.520302 -0.016653246 -0.051420772 -0.048247727 0.049708761 -12.520302 0 94200 -12.520302 -12.520302 0.01858623 0.020715245 0.012071052 0.022972393 -12.520302 0 94300 -12.520302 -12.520302 0.0007243219 0.0041341601 0.008447849 -0.010409043 -12.520302 0 94400 -12.520302 -12.520302 1.2237547e-05 1.1879875e-05 9.2484612e-06 1.5584305e-05 -12.520302 0 94500 -12.520302 -12.520302 3.0701317e-07 3.9107662e-07 2.7998773e-07 2.4997517e-07 -12.520302 0 94600 -12.520302 -12.520302 2.2097842e-09 1.97548e-09 5.0183489e-09 -3.6447633e-10 -12.520302 0 94615 -12.520302 -12.520302 -4.7089557e-10 -7.4624086e-10 -7.7546711e-10 1.0902126e-10 -12.520302 0 Loop time of 2.57779 on 1 procs for 624 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 = -12.5202969876 -12.5203023267 -12.5203023267 Force two-norm initial, final = 0.0116132 5.0171e-12 Force max component initial, final = 0.00910048 2.53738e-12 Final line search alpha, max atom move = 1 2.53738e-12 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4098 | 2.4098 | 2.4098 | 0.0 | 93.48 Neigh | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.09 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 0.64 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.04 Other | | 0.1483 | | | 5.75 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 94615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94615 -12.520978 -12.520978 -1.0314705 1.3365413 -1.7165882 -2.7143647 -12.520978 0 94700 -12.520983 -12.520983 -0.040806745 -0.021663949 -0.11449737 0.013741087 -12.520983 0 94800 -12.520983 -12.520983 -0.018590519 -0.0046159487 -0.0094438281 -0.04171178 -12.520983 0 94900 -12.520983 -12.520983 0.0013216631 0.0052570743 0.0035346701 -0.0048267552 -12.520983 0 95000 -12.520983 -12.520983 -0.0002316347 -0.00064713615 -0.00071720117 0.00066943324 -12.520983 0 95067 -12.520983 -12.520983 -2.9134368e-05 -4.6160164e-05 -2.4107095e-05 -1.7135846e-05 -12.520983 0 Loop time of 1.0623 on 1 procs for 452 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 = -12.5209776007 -12.5209827133 -12.5209827133 Force two-norm initial, final = 0.0115396 1.98923e-07 Force max component initial, final = 0.00888136 1.51025e-07 Final line search alpha, max atom move = 1 1.51025e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 94.94 Neigh | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.16 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 1.17 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.03888 | | | 3.66 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 95067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95067 -12.521637 -12.521637 -0.99937115 1.3798414 -1.7468314 -2.6311234 -12.521637 0 95100 -12.521642 -12.521642 0.63611323 0.32990549 0.57459825 1.003836 -12.521642 0 95200 -12.521642 -12.521642 -0.0033423259 -0.012341246 -0.034573349 0.036887616 -12.521642 0 95300 -12.521642 -12.521642 -0.0042084007 -0.0031009327 -0.004830102 -0.0046941674 -12.521642 0 95400 -12.521642 -12.521642 0.00056171744 0.0014038387 0.00060464506 -0.00032333145 -12.521642 0 95500 -12.521642 -12.521642 0.00013255582 -0.00023631122 -0.00017309084 0.00080706953 -12.521642 0 95530 -12.521642 -12.521642 0.00096218097 0.001079042 0.0012948248 0.00051267607 -12.521642 0 Loop time of 0.98625 on 1 procs for 463 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 = -12.5216374865 -12.5216423193 -12.5216423193 Force two-norm initial, final = 0.0114263 5.77967e-06 Force max component initial, final = 0.00860871 4.23648e-06 Final line search alpha, max atom move = 1 4.23648e-06 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93375 | 0.93375 | 0.93375 | 0.0 | 94.68 Neigh | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.20 Comm | 0.011419 | 0.011419 | 0.011419 | 0.0 | 1.16 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.06 Other | | 0.03843 | | | 3.90 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 95530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95530 -12.522272 -12.522272 -0.95966307 1.424143 -1.7730181 -2.5301141 -12.522272 0 95600 -12.522276 -12.522276 -0.12324634 -0.16412212 -0.05427237 -0.15134454 -12.522276 0 95700 -12.522277 -12.522277 -0.094026567 -0.12052481 -0.12450964 -0.037045246 -12.522277 0 95800 -12.522277 -12.522277 -0.014389664 -0.0099450825 -0.017346509 -0.015877401 -12.522277 0 95900 -12.522277 -12.522277 0.0062436913 0.0078477056 0.0088305858 0.0020527824 -12.522277 0 96000 -12.522277 -12.522277 -4.3066713e-06 -7.6866747e-07 -3.071437e-06 -9.0799095e-06 -12.522277 0 96100 -12.522277 -12.522277 3.2424151e-08 3.6842546e-08 -8.5050192e-08 1.454801e-07 -12.522277 0 96200 -12.522277 -12.522277 9.0721e-09 1.3103475e-08 1.7971123e-08 -3.8582986e-09 -12.522277 0 96209 -12.522277 -12.522277 -2.5934735e-09 -2.17024e-09 -2.0468081e-09 -3.5633725e-09 -12.522277 0 Loop time of 1.43827 on 1 procs for 679 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 = -12.5222722041 -12.5222767062 -12.5222767062 Force two-norm initial, final = 0.0112712 1.58623e-11 Force max component initial, final = 0.00827795 1.16586e-11 Final line search alpha, max atom move = 1 1.16586e-11 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 94.80 Neigh | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.11 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 1.22 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.0545 | | | 3.79 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 96209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96209 -12.522877 -12.522877 -0.91502548 1.4659072 -1.7988515 -2.4121321 -12.522877 0 96300 -12.522881 -12.522881 0.053098657 0.1481165 -0.028672231 0.039851702 -12.522881 0 96400 -12.522881 -12.522881 0.0041246342 -0.015321971 -0.048292697 0.075988571 -12.522881 0 96500 -12.522881 -12.522881 -0.016265512 -0.041377693 0.010359573 -0.017778415 -12.522881 0 96600 -12.522881 -12.522881 -0.00023367801 -0.00031122617 -0.00026152797 -0.0001282799 -12.522881 0 96694 -12.522881 -12.522881 1.8655981e-06 1.0688134e-06 2.2115689e-06 2.3164121e-06 -12.522881 0 Loop time of 1.01792 on 1 procs for 485 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 = -12.5228771009 -12.522881226 -12.522881226 Force two-norm initial, final = 0.011081 1.14232e-08 Force max component initial, final = 0.0078917 7.57861e-09 Final line search alpha, max atom move = 1 7.57861e-09 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96343 | 0.96343 | 0.96343 | 0.0 | 94.65 Neigh | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.16 Comm | 0.012487 | 0.012487 | 0.012487 | 0.0 | 1.23 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.03965 | | | 3.89 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 96694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96694 -12.523447 -12.523447 -0.86227541 1.5082338 -1.8201668 -2.2748932 -12.523447 0 96700 -12.52345 -12.52345 -0.14226372 -0.13587887 -0.30980248 0.018890186 -12.52345 0 96800 -12.523451 -12.523451 0.056746676 0.16702574 -0.0044995679 0.0077138508 -12.523451 0 96900 -12.523451 -12.523451 -0.0033792756 0.00077337235 0.0028003529 -0.013711552 -12.523451 0 97000 -12.523451 -12.523451 0.00043404334 -0.0010099876 0.0028028043 -0.00049068668 -12.523451 0 97100 -12.523451 -12.523451 1.0949402e-07 -5.2133715e-06 -7.401689e-06 1.2943543e-05 -12.523451 0 97200 -12.523451 -12.523451 -2.4696638e-06 -1.5831031e-06 -2.0000763e-06 -3.825812e-06 -12.523451 0 97300 -12.523451 -12.523451 -5.2418862e-10 -5.6713143e-09 1.4166706e-09 2.6820779e-09 -12.523451 0 97345 -12.523451 -12.523451 -1.2699296e-09 -4.0592853e-10 -1.5316538e-09 -1.8722064e-09 -12.523451 0 Loop time of 1.40672 on 1 procs for 651 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 = -12.5234473338 -12.5234510406 -12.5234510406 Force two-norm initial, final = 0.0108516 8.09725e-12 Force max component initial, final = 0.00744249 6.12512e-12 Final line search alpha, max atom move = 1 6.12512e-12 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.335 | 1.335 | 1.335 | 0.0 | 94.90 Neigh | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.12 Comm | 0.016346 | 0.016346 | 0.016346 | 0.0 | 1.16 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.06 Other | | 0.05279 | | | 3.75 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 97345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97345 -12.523978 -12.523978 -0.80214984 1.5498281 -1.8380081 -2.1182695 -12.523978 0 97400 -12.523981 -12.523981 0.045045732 0.023685822 0.15368009 -0.042228721 -12.523981 0 97500 -12.523981 -12.523981 0.010016491 0.0024333057 0.0076852152 0.019930953 -12.523981 0 97600 -12.523981 -12.523981 0.0001534374 0.00070636696 -8.3776126e-05 -0.00016227864 -12.523981 0 97700 -12.523981 -12.523981 4.3690182e-06 4.2782826e-06 4.7019231e-06 4.1268488e-06 -12.523981 0 97800 -12.523981 -12.523981 3.2080065e-06 5.0535945e-06 1.1871091e-06 3.3833159e-06 -12.523981 0 97812 -12.523981 -12.523981 3.9949832e-08 1.708265e-07 -1.3090752e-07 7.9930511e-08 -12.523981 0 Loop time of 0.999271 on 1 procs for 467 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 = -12.5239778929 -12.5239811491 -12.5239811491 Force two-norm initial, final = 0.0105883 1.39158e-09 Force max component initial, final = 0.00692989 5.58819e-10 Final line search alpha, max atom move = 1 5.58819e-10 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94929 | 0.94929 | 0.94929 | 0.0 | 95.00 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.07 Comm | 0.011287 | 0.011287 | 0.011287 | 0.0 | 1.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.03728 | | | 3.73 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 97812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97812 -12.524464 -12.524464 -0.73445866 1.5904556 -1.8521164 -1.9417152 -12.524464 0 97900 -12.524466 -12.524466 0.0057476035 0.03659528 -0.0032974256 -0.016055044 -12.524466 0 98000 -12.524466 -12.524466 0.00029677829 0.0008709918 -0.0036254833 0.0036448263 -12.524466 0 98100 -12.524466 -12.524466 -0.00010404626 -7.7421261e-05 -0.00015857791 -7.6139604e-05 -12.524466 0 98167 -12.524466 -12.524466 1.7762226e-09 1.1804771e-08 -1.4877908e-09 -4.9883128e-09 -12.524466 0 Loop time of 0.693978 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5244636372 -12.524466421 -12.524466421 Force two-norm initial, final = 0.0102959 5.77142e-09 Force max component initial, final = 0.00635213 1.15818e-09 Final line search alpha, max atom move = 0.5 5.79089e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65699 | 0.65699 | 0.65699 | 0.0 | 94.67 Neigh | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.12 Comm | 0.0083001 | 0.0083001 | 0.0083001 | 0.0 | 1.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.02737 | | | 3.94 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 98167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98167 -12.524899 -12.524899 -0.65907532 1.6298506 -1.8622504 -1.7448262 -12.524899 0 98200 -12.524902 -12.524902 0.04985312 0.017599509 0.0046659332 0.12729392 -12.524902 0 98300 -12.524902 -12.524902 0.002167736 -0.0017963571 0.015112497 -0.0068129324 -12.524902 0 98400 -12.524902 -12.524902 -0.0013409676 0.00023185935 -0.0019516642 -0.0023030979 -12.524902 0 98418 -12.524902 -12.524902 -0.00077356549 -0.00043047927 -0.0010788745 -0.00081134268 -12.524902 0 Loop time of 0.65884 on 1 procs for 251 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 = -12.5248993344 -12.5249016374 -12.5249016374 Force two-norm initial, final = 0.00998173 5.22702e-06 Force max component initial, final = 0.00609203 3.52941e-06 Final line search alpha, max atom move = 1 3.52941e-06 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59749 | 0.59749 | 0.59749 | 0.0 | 90.69 Neigh | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.27 Comm | 0.0059042 | 0.0059042 | 0.0059042 | 0.0 | 0.90 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.04 Other | | 0.05329 | | | 8.09 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 98418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98418 -12.525283 -12.525283 -0.91892541 0.75281479 -1.8692417 -1.6403494 -12.525283 0 98500 -12.525285 -12.525285 0.026376548 -0.0083498495 0.021614535 0.065864957 -12.525285 0 98600 -12.525285 -12.525285 0.0043306136 0.011938929 0.0022097337 -0.001156822 -12.525285 0 98700 -12.525285 -12.525285 -0.0031490315 -0.0025298673 -0.0050109249 -0.0019063023 -12.525285 0 98800 -12.525285 -12.525285 3.1269944e-05 -0.00015381951 0.00040327842 -0.00015564908 -12.525285 0 98900 -12.525285 -12.525285 7.550275e-05 4.8778825e-05 0.00010281528 7.4914145e-05 -12.525285 0 99000 -12.525285 -12.525285 -2.1198942e-07 -1.9285767e-06 -9.2119904e-07 2.2138074e-06 -12.525285 0 99043 -12.525285 -12.525285 -5.6732581e-08 -1.3789507e-06 1.3082085e-06 -9.9455497e-08 -12.525285 0 Loop time of 1.34413 on 1 procs for 625 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 = -12.5252830651 -12.5252850331 -12.5252850331 Force two-norm initial, final = 0.00857832 7.48301e-09 Force max component initial, final = 0.00611477 4.51065e-09 Final line search alpha, max atom move = 1 4.51065e-09 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 95.25 Neigh | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 1.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.0472 | | | 3.51 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 99043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99043 -12.525611 -12.525611 -0.48965348 1.6932957 -1.8708367 -1.2914195 -12.525611 0 99100 -12.525612 -12.525612 0.0065366003 -0.027646519 -0.011192185 0.058448505 -12.525612 0 99200 -12.525612 -12.525612 0.0034463489 -0.0012006697 0.0027099124 0.0088298042 -12.525612 0 99300 -12.525612 -12.525612 0.0047672128 0.0063385784 0.0045442463 0.0034188138 -12.525612 0 99400 -12.525612 -12.525612 0.0021901462 0.0024798778 0.0013913416 0.0026992193 -12.525612 0 99500 -12.525612 -12.525612 2.2320194e-06 4.5320009e-06 3.1501917e-06 -9.8613445e-07 -12.525612 0 99600 -12.525612 -12.525612 -3.2868032e-08 3.5230347e-08 -3.4377489e-08 -9.9456954e-08 -12.525612 0 99700 -12.525612 -12.525612 -2.5319282e-09 -2.7458241e-09 -2.5294461e-09 -2.3205143e-09 -12.525612 0 99750 -12.525612 -12.525612 6.9223058e-12 9.9762136e-12 -3.6962332e-12 1.4486937e-11 -12.525612 0 Loop time of 1.48538 on 1 procs for 707 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5256105126 -12.5256118964 -12.5256118964 Force two-norm initial, final = 0.00931725 2.97812e-13 Force max component initial, final = 0.00611982 8.36955e-14 Final line search alpha, max atom move = 0.5 4.18478e-14 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 1.16 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.05513 | | | 3.71 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 99750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99750 -12.525872 -12.525872 -0.39114638 1.7270279 -1.8677824 -1.0326847 -12.525872 0 99800 -12.525873 -12.525873 -0.0029221582 -0.022777788 0.0090531346 0.0049581783 -12.525873 0 99900 -12.525873 -12.525873 0.0028090788 0.0037239317 0.0014402764 0.0032630284 -12.525873 0 100000 -12.525873 -12.525873 -4.5477311e-05 -0.00011287287 5.2919212e-05 -7.6478273e-05 -12.525873 0 100100 -12.525873 -12.525873 -2.3307941e-06 4.8789688e-06 -2.1781561e-05 9.9102103e-06 -12.525873 0 100105 -12.525873 -12.525873 -9.3540332e-09 8.8581738e-08 -3.644422e-08 -8.0199618e-08 -12.525873 0 Loop time of 0.739463 on 1 procs for 355 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5258721302 -12.5258731117 -12.5258731117 Force two-norm initial, final = 0.00901039 2.47849e-08 Force max component initial, final = 0.00610973 4.38146e-09 Final line search alpha, max atom move = 0.5 2.19073e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70138 | 0.70138 | 0.70138 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086482 | 0.0086482 | 0.0086482 | 0.0 | 1.17 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.05 Other | | 0.02894 | | | 3.91 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 100105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100105 -12.526063 -12.526063 -0.28519203 1.7582294 -1.8599878 -0.75381772 -12.526063 0 100200 -12.526064 -12.526064 -0.0029520282 -0.002797595 -0.0026917536 -0.0033667361 -12.526064 0 100300 -12.526064 -12.526064 -5.5372376e-05 -6.0793814e-05 -6.5521614e-05 -3.9801701e-05 -12.526064 0 100388 -12.526064 -12.526064 4.9298577e-08 3.6244256e-07 4.1602373e-07 -6.3057056e-07 -12.526064 0 Loop time of 0.556226 on 1 procs for 283 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 = -12.5260630134 -12.5260636608 -12.5260636608 Force two-norm initial, final = 0.00874406 3.20475e-09 Force max component initial, final = 0.00608416 2.06265e-09 Final line search alpha, max atom move = 1 2.06265e-09 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5264 | 0.5264 | 0.5264 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006551 | 0.006551 | 0.006551 | 0.0 | 1.18 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Other | | 0.0229 | | | 4.12 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 100388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100388 -12.526178 -12.526178 -0.17209005 1.7865342 -1.847349 -0.45545529 -12.526178 0 100400 -12.526179 -12.526179 0.024148039 0.18480295 -0.17450497 0.062146144 -12.526179 0 100500 -12.526179 -12.526179 -0.009248475 -0.010090261 -0.0086658261 -0.0089893375 -12.526179 0 100600 -12.526179 -12.526179 0.00030700507 0.0016395037 0.0017604587 -0.0024789472 -12.526179 0 100700 -12.526179 -12.526179 0.00048852076 0.00038810073 0.00022302974 0.00085443182 -12.526179 0 100800 -12.526179 -12.526179 6.8593671e-05 3.5623053e-05 9.8566538e-05 7.1591422e-05 -12.526179 0 100900 -12.526179 -12.526179 9.1631788e-08 -7.8883525e-07 9.4368871e-07 1.200419e-07 -12.526179 0 101000 -12.526179 -12.526179 -1.8913018e-07 -3.353024e-07 1.5521684e-08 -2.4760982e-07 -12.526179 0 101098 -12.526179 -12.526179 -1.9349411e-11 -2.0428612e-09 8.7434349e-09 -6.758622e-09 -12.526179 0 Loop time of 1.40319 on 1 procs for 710 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5261783427 -12.5261787476 -12.5261787476 Force two-norm initial, final = 0.00854334 5.92543e-11 Force max component initial, final = 0.00604276 2.86013e-11 Final line search alpha, max atom move = 0.5 1.43006e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 1.26 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.05586 | | | 3.98 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 101098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101098 -12.526214 -12.526214 -0.052248632 1.811565 -1.8298083 -0.13850259 -12.526214 0 101100 -12.526214 -12.526214 -0.023980021 0.001512264 -0.054624388 -0.01882794 -12.526214 0 101200 -12.526214 -12.526214 -0.0001752507 0.00015041785 -0.00036035762 -0.00031581233 -12.526214 0 101265 -12.526214 -12.526214 1.2365897e-05 1.2259778e-05 1.860945e-05 6.2284638e-06 -12.526214 0 Loop time of 0.307989 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5262135976 -12.5262138757 -12.5262138757 Force two-norm initial, final = 0.00843523 7.82397e-08 Force max component initial, final = 0.00598536 6.08746e-08 Final line search alpha, max atom move = 1 6.08746e-08 Iterations, force evaluations = 167 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29099 | 0.29099 | 0.29099 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004127 | 0.004127 | 0.004127 | 0.0 | 1.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.07 Other | | 0.01262 | | | 4.10 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:30 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 Created orthogonal box = (0 0 0) to (6.92419 3.99768 189.318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.23226 7.99537 9.79229 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 2 1 32 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 -12.281574 -12.281574 349.3666 -27.145939 -27.145939 1102.3917 -12.281574 0 100 -12.476559 -12.476559 -8.4647742 -19.193957 -1.7342303 -4.4661347 -12.476559 0 200 -12.478387 -12.478387 0.61956984 0.82952544 0.32693554 0.70224854 -12.478387 0 300 -12.47884 -12.47884 2.6012543 1.080136 3.3374118 3.3862151 -12.47884 0 400 -12.479065 -12.479065 -0.01242514 -0.031357189 -0.012064203 0.00614597 -12.479065 0 500 -12.479065 -12.479065 -0.007550936 -0.0018934253 -0.025566934 0.0048075511 -12.479065 0 600 -12.479065 -12.479065 -0.04927144 -0.10741706 -0.065898463 0.025501202 -12.479065 0 700 -12.493997 -12.493997 -5.1460738 -2.4029745 -12.959893 -0.075354123 -12.493997 0 800 -12.510317 -12.510317 -3.0624304 -2.5617459 -6.5625048 -0.063040512 -12.510317 0 900 -12.518434 -12.518434 -1.0151405 -1.7066582 -0.3377916 -1.0009717 -12.518434 0 1000 -12.519771 -12.519771 0.016436751 0.22926282 0.17756798 -0.35752055 -12.519771 0 1100 -12.522428 -12.522428 -3.2440998 -1.4725534 -5.793522 -2.4662241 -12.522428 0 1200 -12.523005 -12.523005 -1.2254701 -0.72088812 -1.8051464 -1.1503757 -12.523005 0 1300 -12.523303 -12.523303 -1.1979995 -0.53570246 -0.89956295 -2.1587332 -12.523303 0 1400 -12.523659 -12.523659 0.31412869 0.3555643 1.5714841 -0.98466236 -12.523659 0 1500 -12.523857 -12.523857 -3.0750242 -1.9257262 -7.4888784 0.18953188 -12.523857 0 1600 -12.523947 -12.523947 0.3206746 0.70816195 0.46905256 -0.21519071 -12.523947 0 1700 -12.524193 -12.524193 -0.14193441 -0.10184537 -0.11519757 -0.2087603 -12.524193 0 1800 -12.524206 -12.524206 -0.041024091 -0.032482149 -0.032242798 -0.058347327 -12.524206 0 1900 -12.524212 -12.524212 0.15600485 0.32916904 0.1134497 0.025395819 -12.524212 0 2000 -12.524217 -12.524217 0.3099968 0.0020198032 0.32986777 0.59810284 -12.524217 0 2100 -12.52422 -12.52422 0.086111634 0.2108933 -0.039392954 0.086834558 -12.52422 0 2200 -12.524221 -12.524221 -0.026449401 -0.051884813 0.14788985 -0.17535324 -12.524221 0 2300 -12.524226 -12.524226 0.28211468 0.010223421 0.39124749 0.44487314 -12.524226 0 2400 -12.524229 -12.524229 0.1724535 0.18097283 0.29516334 0.041224326 -12.524229 0 2500 -12.52423 -12.52423 0.0086939422 0.055035168 -0.02025219 -0.0087011512 -12.52423 0 2600 -12.524231 -12.524231 -0.0081580228 -0.070327437 0.10975912 -0.06390575 -12.524231 0 2700 -12.524232 -12.524232 -0.032034169 -0.057242781 -0.070146571 0.031286845 -12.524232 0 2800 -12.524232 -12.524232 0.035011979 -0.014797132 0.18232596 -0.06249289 -12.524232 0 2900 -12.524232 -12.524232 0.012957287 0.013957015 0.032561093 -0.0076462472 -12.524232 0 3000 -12.524232 -12.524232 0.0025097681 0.0031131418 0.00084246053 0.003573702 -12.524232 0 3100 -12.524232 -12.524232 7.8830147e-05 -0.00010887091 -0.00015994132 0.00050530267 -12.524232 0 3173 -12.524232 -12.524232 1.2086881e-07 2.4455641e-06 -2.3462223e-07 -1.8483355e-06 -12.524232 0 Loop time of 9.43613 on 1 procs for 3173 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2815740545 -12.5242318795 -12.5242318795 Force two-norm initial, final = 3.77282 2.33296e-07 Force max component initial, final = 3.60574 3.52203e-08 Final line search alpha, max atom move = 0.5 1.76102e-08 Iterations, force evaluations = 3173 6337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6052 | 8.6052 | 8.6052 | 0.0 | 91.19 Neigh | 0.35754 | 0.35754 | 0.35754 | 0.0 | 3.79 Comm | 0.14218 | 0.14218 | 0.14218 | 0.0 | 1.51 Output | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3302 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 723 Dangerous builds = 451 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -12.28116 -12.28116 345.74995 72.595921 -123.12674 1087.7807 -12.28116 0 3200 -12.466301 -12.466301 -33.563795 47.453621 -109.79431 -38.350701 -12.466301 0 3300 -12.473264 -12.473264 1.076018 0.66601144 2.3678853 0.19415716 -12.473264 0 3400 -12.475492 -12.475492 -0.16868058 -3.9997744 -1.2636793 4.7574119 -12.475492 0 3500 -12.509724 -12.509724 0.92209968 40.651696 -41.245251 3.3598545 -12.509724 0 3600 -12.518936 -12.518936 0.51549224 -4.8530725 5.4583398 0.94120944 -12.518936 0 3700 -12.522419 -12.522419 0.62645755 -0.55391142 1.2385899 1.1946941 -12.522419 0 3800 -12.52499 -12.52499 -2.5368731 -1.9678509 0.20202994 -5.8447982 -12.52499 0 3900 -12.525388 -12.525388 0.35585853 -0.57613245 1.0724562 0.57125181 -12.525388 0 4000 -12.527131 -12.527131 -0.20144496 -1.1673359 -1.431852 1.994853 -12.527131 0 4100 -12.52714 -12.52714 0.080587166 0.51748244 -0.4011054 0.12538446 -12.52714 0 4200 -12.527145 -12.527145 0.14923933 0.30473419 0.24918985 -0.10620604 -12.527145 0 4300 -12.527147 -12.527147 -0.18202818 -0.092631648 -0.30653981 -0.14691309 -12.527147 0 4400 -12.527148 -12.527148 -0.060040715 -0.072720747 0.14850401 -0.25590541 -12.527148 0 4500 -12.527149 -12.527149 0.084209261 0.045242118 0.22211547 -0.014729799 -12.527149 0 4600 -12.52715 -12.52715 -0.13718061 -0.31823016 0.026942281 -0.12025396 -12.52715 0 4700 -12.527151 -12.527151 0.015134796 0.017635016 0.050237468 -0.022468096 -12.527151 0 4800 -12.527151 -12.527151 0.0095465295 0.026951244 0.014046168 -0.012357824 -12.527151 0 4900 -12.527151 -12.527151 -0.00081079701 0.0033074283 -0.0055197731 -0.00022004627 -12.527151 0 5000 -12.527151 -12.527151 -0.00028452754 0.0010308591 0.000755448 -0.0026398898 -12.527151 0 5100 -12.527151 -12.527151 0.0060894256 0.012475542 0.010767686 -0.0049749511 -12.527151 0 5200 -12.527151 -12.527151 0.0030603876 0.0031300347 0.0035395547 0.0025115735 -12.527151 0 5300 -12.527151 -12.527151 -0.0021750392 -8.2334981e-05 -0.0030349623 -0.0034078204 -12.527151 0 5400 -12.527151 -12.527151 -3.7937481e-05 0.0011179941 -0.00071941686 -0.00051238967 -12.527151 0 5438 -12.527151 -12.527151 0.0005983024 0.00041061855 0.00020799291 0.0011762957 -12.527151 0 Loop time of 5.68409 on 1 procs for 2265 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 = -12.2811601366 -12.5271506382 -12.5271506382 Force two-norm initial, final = 3.74843 4.3976e-06 Force max component initial, final = 3.55846 3.84803e-06 Final line search alpha, max atom move = 1 3.84803e-06 Iterations, force evaluations = 2265 4523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.15 | 5.15 | 5.15 | 0.0 | 90.60 Neigh | 0.20124 | 0.20124 | 0.20124 | 0.0 | 3.54 Comm | 0.090732 | 0.090732 | 0.090732 | 0.0 | 1.60 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2415 | | | 4.25 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 505 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -12.496869 -12.496869 45.18817 -54.231275 71.347762 118.44802 -12.496869 0 5500 -12.503688 -12.503688 -1.2076539 -3.9409121 4.7816262 -4.4636759 -12.503688 0 5600 -12.503877 -12.503877 0.018273633 -0.003465204 0.034919656 0.023366447 -12.503877 0 5700 -12.50388 -12.50388 0.096500159 0.065769871 0.1414302 0.082300405 -12.50388 0 5800 -12.50388 -12.50388 -0.0018091255 -0.0023010615 -0.00038421876 -0.0027420963 -12.50388 0 5900 -12.50388 -12.50388 0.00034282077 0.00039557452 0.0005355545 9.7333298e-05 -12.50388 0 6000 -12.50388 -12.50388 -1.1104655e-05 -1.4487494e-05 -3.0766767e-05 1.1940297e-05 -12.50388 0 6044 -12.50388 -12.50388 -2.488463e-07 9.2794233e-08 -1.1686537e-07 -7.2246776e-07 -12.50388 0 Loop time of 1.43609 on 1 procs for 606 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 = -12.4968694736 -12.50387955 -12.50387955 Force two-norm initial, final = 0.492969 2.5834e-09 Force max component initial, final = 0.387431 2.36243e-09 Final line search alpha, max atom move = 1 2.36243e-09 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 91.79 Neigh | 0.045025 | 0.045025 | 0.045025 | 0.0 | 3.14 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 1.35 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.07 Other | | 0.05247 | | | 3.65 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 73 Dangerous builds = 51 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -12.503873 -12.503873 0.00016021409 0.0069216079 0.0007123052 -0.0071532708 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6044 -12.503873 -12.503873 0.00016021409 0.0069216079 0.0007123052 -0.0071532708 -12.503873 0 6100 -12.503873 -12.503873 0.00038358295 -0.00012667319 0.00021373879 0.0010636832 -12.503873 0 6200 -12.503873 -12.503873 2.3933798e-06 5.7340886e-06 6.7081054e-06 -5.2620545e-06 -12.503873 0 6205 -12.503873 -12.503873 2.6845119e-06 -1.2482332e-05 -4.927917e-06 2.5463785e-05 -12.503873 0 Loop time of 0.468919 on 1 procs for 161 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 = -12.5038733011 -12.5038733012 -12.5038733012 Force two-norm initial, final = 3.40389e-05 9.5647e-08 Force max component initial, final = 2.34253e-05 8.33881e-08 Final line search alpha, max atom move = 1 8.33881e-08 Iterations, force evaluations = 161 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44951 | 0.44951 | 0.44951 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044813 | 0.0044813 | 0.0044813 | 0.0 | 0.96 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.05 Other | | 0.01466 | | | 3.13 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6205 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6205 -12.503874 -12.503874 -0.011836339 0.015051538 -0.011587459 -0.038973095 -12.503874 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6205 -12.503874 -12.503874 -0.011836339 0.015051538 -0.011587459 -0.038973095 -12.503874 0 6300 -12.503875 -12.503875 9.2425918e-07 5.3950809e-05 -3.1774712e-05 -1.9403319e-05 -12.503875 0 6393 -12.503875 -12.503875 1.6892084e-07 -1.4605304e-07 3.0972708e-06 -2.4444552e-06 -12.503875 0 Loop time of 0.514801 on 1 procs for 188 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 = -12.5038745 -12.5038745012 -12.5038745012 Force two-norm initial, final = 0.000145378 1.38284e-08 Force max component initial, final = 0.000127628 1.01429e-08 Final line search alpha, max atom move = 1 1.01429e-08 Iterations, force evaluations = 188 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046477 | 0.0046477 | 0.0046477 | 0.0 | 0.90 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.04 Other | | 0.01543 | | | 3.00 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6393 -12.503873 -12.503873 0.0074211225 -0.0085515521 0.0073332924 0.023481627 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6393 -12.503873 -12.503873 0.0074211225 -0.0085515521 0.0073332924 0.023481627 -12.503873 0 6400 -12.503873 -12.503873 -0.00018911128 -0.002973151 0.0035869332 -0.001181116 -12.503873 0 6500 -12.503873 -12.503873 0.00012279557 0.00020547822 0.00010624718 5.6661296e-05 -12.503873 0 6600 -12.503873 -12.503873 2.7438037e-07 -1.6523138e-06 1.9588703e-06 5.1658465e-07 -12.503873 0 6700 -12.503873 -12.503873 -1.1382916e-08 -8.6288137e-10 -2.4964456e-08 -8.3214119e-09 -12.503873 0 6789 -12.503873 -12.503873 -1.2792678e-10 -6.6141307e-11 -8.7741267e-11 -2.2989778e-10 -12.503873 0 Loop time of 0.851282 on 1 procs for 396 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5038729698 -12.5038729703 -12.5038729703 Force two-norm initial, final = 8.72398e-05 9.0676e-13 Force max component initial, final = 7.6897e-05 7.52863e-13 Final line search alpha, max atom move = 1 7.52863e-13 Iterations, force evaluations = 396 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80459 | 0.80459 | 0.80459 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 1.32 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.08 Other | | 0.03463 | | | 4.07 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6789 -12.503873 -12.503873 0.0044208818 -0.0065150293 0.0042555908 0.015522084 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6789 -12.503873 -12.503873 0.0044208818 -0.0065150293 0.0042555908 0.015522084 -12.503873 0 6800 -12.503873 -12.503873 0.0053204877 0.0048374425 0.0055003714 0.005623649 -12.503873 0 6890 -12.503873 -12.503873 2.9714584e-07 -1.7436869e-07 2.3022852e-06 -1.2364789e-06 -12.503873 0 Loop time of 0.197913 on 1 procs for 101 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.503873301 -12.5038733012 -12.5038733012 Force two-norm initial, final = 5.83071e-05 3.46844e-08 Force max component initial, final = 5.08313e-05 7.53946e-09 Final line search alpha, max atom move = 0.5 3.76973e-09 Iterations, force evaluations = 101 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18777 | 0.18777 | 0.18777 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002363 | 0.002363 | 0.002363 | 0.0 | 1.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.05 Other | | 0.007656 | | | 3.87 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -12.503873 -12.503873 -0.0018349138 0.0030026421 -0.0017409646 -0.006766419 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6890 -12.503873 -12.503873 -0.0018349138 0.0030026421 -0.0017409646 -0.006766419 -12.503873 0 6900 -12.503873 -12.503873 -0.00015473799 -0.00013973674 -0.00016664253 -0.00015783471 -12.503873 0 6957 -12.503873 -12.503873 -3.0586587e-05 0.00031525738 -0.00072173814 0.000314721 -12.503873 0 Loop time of 0.14481 on 1 procs for 67 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 = -12.5038729029 -12.503872903 -12.503872903 Force two-norm initial, final = 2.55633e-05 2.78331e-06 Force max component initial, final = 2.21585e-05 2.36353e-06 Final line search alpha, max atom move = 1 2.36353e-06 Iterations, force evaluations = 67 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1371 | 0.1371 | 0.1371 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 1.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.07 Other | | 0.005817 | | | 4.02 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6957 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6957 -12.503873 -12.503873 -0.002615781 0.0038270472 -0.0032335151 -0.008440875 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6957 -12.503873 -12.503873 -0.002615781 0.0038270472 -0.0032335151 -0.008440875 -12.503873 0 6977 -12.503873 -12.503873 1.3889888e-07 -1.4407244e-05 3.1765361e-06 1.1647404e-05 -12.503873 0 Loop time of 0.0357711 on 1 procs for 20 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 = -12.5038729702 -12.5038729703 -12.5038729703 Force two-norm initial, final = 3.2937e-05 5.30932e-07 Force max component initial, final = 2.76419e-05 1.29988e-07 Final line search alpha, max atom move = 0.5 6.49941e-08 Iterations, force evaluations = 20 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034015 | 0.034015 | 0.034015 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001328 | | | 3.71 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6977 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6977 -12.503873 -12.503873 0.0013865516 -0.0018339868 0.0013552123 0.0046384292 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6977 -12.503873 -12.503873 0.0013865516 -0.0018339868 0.0013552123 0.0046384292 -12.503873 0 7000 -12.503873 -12.503873 8.143836e-06 -8.784556e-05 0.00013299719 -2.0720122e-05 -12.503873 0 7100 -12.503873 -12.503873 1.6324806e-06 -3.6397107e-06 9.4261007e-06 -8.889482e-07 -12.503873 0 7200 -12.503873 -12.503873 3.1617602e-07 1.8180853e-06 1.9227365e-06 -2.7922938e-06 -12.503873 0 7220 -12.503873 -12.503873 2.1999737e-06 4.6459893e-06 2.7635271e-06 -8.0959526e-07 -12.503873 0 Loop time of 0.50232 on 1 procs for 243 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5038728784 -12.5038728784 -12.5038728784 Force two-norm initial, final = 1.73154e-05 1.90107e-08 Force max component initial, final = 1.51898e-05 1.52146e-08 Final line search alpha, max atom move = 1 1.52146e-08 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47591 | 0.47591 | 0.47591 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061753 | 0.0061753 | 0.0061753 | 0.0 | 1.23 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.07 Other | | 0.0198 | | | 3.94 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -12.503873 -12.503873 0.001201121 -0.0016876847 0.0011626652 0.0041283824 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 7220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7220 -12.503873 -12.503873 0.001201121 -0.0016876847 0.0011626652 0.0041283824 -12.503873 0 7300 -12.503873 -12.503873 7.1702944e-05 0.00024216118 -9.5187737e-05 6.8135387e-05 -12.503873 0 7357 -12.503873 -12.503873 4.7894589e-06 1.5071908e-05 -6.8317041e-06 6.1281733e-06 -12.503873 0 Loop time of 0.402697 on 1 procs for 137 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 = -12.5038729029 -12.503872903 -12.503872903 Force two-norm initial, final = 1.5471e-05 8.69703e-08 Force max component initial, final = 1.35195e-05 4.93571e-08 Final line search alpha, max atom move = 1 4.93571e-08 Iterations, force evaluations = 137 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38723 | 0.38723 | 0.38723 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036292 | 0.0036292 | 0.0036292 | 0.0 | 0.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.05 Other | | 0.01161 | | | 2.88 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7357 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7357 -12.503873 -12.503873 -0.00057121735 0.00084531654 -0.00056274672 -0.0019962219 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 7357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7357 -12.503873 -12.503873 -0.00057121735 0.00084531654 -0.00056274672 -0.0019962219 -12.503873 0 7368 -12.503873 -12.503873 -1.2259793e-05 -1.3090962e-05 -1.2299105e-05 -1.1389313e-05 -12.503873 0 Loop time of 0.0290899 on 1 procs for 11 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5038728761 -12.5038728761 -12.5038728761 Force two-norm initial, final = 7.52283e-06 2.21486e-07 Force max component initial, final = 6.53717e-06 7.30399e-08 Final line search alpha, max atom move = 0.5 3.65199e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02756 | 0.02756 | 0.02756 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001133 | | | 3.89 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -12.503873 -12.503873 -0.0006351401 0.00084896513 -0.0006162468 -0.0021381386 -12.503873 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: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 7368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -12.503873 -12.503873 -0.0006351401 0.00084896513 -0.0006162468 -0.0021381386 -12.503873 0 7376 -12.503873 -12.503873 -2.0393934e-06 0.00020692021 -0.00027318075 6.0142369e-05 -12.503873 0 Loop time of 0.0235391 on 1 procs for 8 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5038728784 -12.5038728784 -12.5038728784 Force two-norm initial, final = 7.99614e-06 1.21648e-06 Force max component initial, final = 7.00192e-06 8.94605e-07 Final line search alpha, max atom move = 1 8.94605e-07 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022171 | 0.022171 | 0.022171 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001065 | | | 4.52 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:20 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 Created orthogonal box = (0 0 0) to (6.92419 3.99768 189.318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.23226 7.99537 9.79229 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 2 1 32 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 -12.281574 -12.281574 349.3666 -27.145939 -27.145939 1102.3917 -12.281574 0 100 -12.476559 -12.476559 -8.4647742 -19.193957 -1.7342303 -4.4661347 -12.476559 0 200 -12.478387 -12.478387 0.61956984 0.82952544 0.32693554 0.70224854 -12.478387 0 300 -12.47884 -12.47884 2.6012543 1.080136 3.3374118 3.3862151 -12.47884 0 400 -12.479065 -12.479065 -0.01242514 -0.031357189 -0.012064203 0.00614597 -12.479065 0 500 -12.479065 -12.479065 -0.007550936 -0.0018934253 -0.025566934 0.0048075511 -12.479065 0 600 -12.479065 -12.479065 -0.04927144 -0.10741706 -0.065898463 0.025501202 -12.479065 0 700 -12.493997 -12.493997 -5.1460738 -2.4029745 -12.959893 -0.075354123 -12.493997 0 800 -12.510317 -12.510317 -3.0624304 -2.5617459 -6.5625048 -0.063040512 -12.510317 0 900 -12.518434 -12.518434 -1.0151405 -1.7066582 -0.3377916 -1.0009717 -12.518434 0 1000 -12.519771 -12.519771 0.016436751 0.22926282 0.17756798 -0.35752055 -12.519771 0 1100 -12.522428 -12.522428 -3.2440998 -1.4725534 -5.793522 -2.4662241 -12.522428 0 1200 -12.523005 -12.523005 -1.2254701 -0.72088812 -1.8051464 -1.1503757 -12.523005 0 1300 -12.523303 -12.523303 -1.1979995 -0.53570246 -0.89956295 -2.1587332 -12.523303 0 1400 -12.523659 -12.523659 0.31412869 0.3555643 1.5714841 -0.98466236 -12.523659 0 1500 -12.523857 -12.523857 -3.0750242 -1.9257262 -7.4888784 0.18953188 -12.523857 0 1600 -12.523947 -12.523947 0.3206746 0.70816195 0.46905256 -0.21519071 -12.523947 0 1700 -12.524193 -12.524193 -0.14193441 -0.10184537 -0.11519757 -0.2087603 -12.524193 0 1800 -12.524206 -12.524206 -0.041024091 -0.032482149 -0.032242798 -0.058347327 -12.524206 0 1900 -12.524212 -12.524212 0.15600485 0.32916904 0.1134497 0.025395819 -12.524212 0 2000 -12.524217 -12.524217 0.3099968 0.0020198032 0.32986777 0.59810284 -12.524217 0 2100 -12.52422 -12.52422 0.086111634 0.2108933 -0.039392954 0.086834558 -12.52422 0 2200 -12.524221 -12.524221 -0.026449401 -0.051884813 0.14788985 -0.17535324 -12.524221 0 2300 -12.524226 -12.524226 0.28211468 0.010223421 0.39124749 0.44487314 -12.524226 0 2400 -12.524229 -12.524229 0.1724535 0.18097283 0.29516334 0.041224326 -12.524229 0 2500 -12.52423 -12.52423 0.0086939422 0.055035168 -0.02025219 -0.0087011512 -12.52423 0 2600 -12.524231 -12.524231 -0.0081580228 -0.070327437 0.10975912 -0.06390575 -12.524231 0 2700 -12.524232 -12.524232 -0.032034169 -0.057242781 -0.070146571 0.031286845 -12.524232 0 2800 -12.524232 -12.524232 0.035011979 -0.014797132 0.18232596 -0.06249289 -12.524232 0 2900 -12.524232 -12.524232 0.012957287 0.013957015 0.032561093 -0.0076462472 -12.524232 0 3000 -12.524232 -12.524232 0.0025097681 0.0031131418 0.00084246053 0.003573702 -12.524232 0 3100 -12.524232 -12.524232 7.8830147e-05 -0.00010887091 -0.00015994132 0.00050530267 -12.524232 0 3173 -12.524232 -12.524232 1.2086881e-07 2.4455641e-06 -2.3462223e-07 -1.8483355e-06 -12.524232 0 Loop time of 8.74431 on 1 procs for 3173 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.2815740545 -12.5242318795 -12.5242318795 Force two-norm initial, final = 3.77282 2.33296e-07 Force max component initial, final = 3.60574 3.52203e-08 Final line search alpha, max atom move = 0.5 1.76102e-08 Iterations, force evaluations = 3173 6337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6836 | 7.6836 | 7.6836 | 0.0 | 87.87 Neigh | 0.52448 | 0.52448 | 0.52448 | 0.0 | 6.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 1.76 Output | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3812 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 Neighbor list builds = 723 Dangerous builds = 451 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 : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -12.28116 -12.28116 345.74995 72.595921 -123.12674 1087.7807 -12.28116 0 3200 -12.466301 -12.466301 -33.563795 47.453621 -109.79431 -38.350701 -12.466301 0 3300 -12.473264 -12.473264 1.076018 0.66601144 2.3678853 0.19415716 -12.473264 0 3400 -12.475492 -12.475492 -0.16868058 -3.9997744 -1.2636793 4.7574119 -12.475492 0 3500 -12.509724 -12.509724 0.92209968 40.651696 -41.245251 3.3598545 -12.509724 0 3600 -12.518936 -12.518936 0.51549224 -4.8530725 5.4583398 0.94120944 -12.518936 0 3700 -12.522419 -12.522419 0.62645755 -0.55391142 1.2385899 1.1946941 -12.522419 0 3800 -12.52499 -12.52499 -2.5368731 -1.9678509 0.20202994 -5.8447982 -12.52499 0 3900 -12.525388 -12.525388 0.35585853 -0.57613245 1.0724562 0.57125181 -12.525388 0 4000 -12.527131 -12.527131 -0.20144496 -1.1673359 -1.431852 1.994853 -12.527131 0 4100 -12.52714 -12.52714 0.080587166 0.51748244 -0.4011054 0.12538446 -12.52714 0 4200 -12.527145 -12.527145 0.14923933 0.30473419 0.24918985 -0.10620604 -12.527145 0 4300 -12.527147 -12.527147 -0.18202818 -0.092631648 -0.30653981 -0.14691309 -12.527147 0 4400 -12.527148 -12.527148 -0.060040715 -0.072720747 0.14850401 -0.25590541 -12.527148 0 4500 -12.527149 -12.527149 0.084209261 0.045242118 0.22211547 -0.014729799 -12.527149 0 4600 -12.52715 -12.52715 -0.13718061 -0.31823016 0.026942281 -0.12025396 -12.52715 0 4700 -12.527151 -12.527151 0.015134796 0.017635016 0.050237468 -0.022468096 -12.527151 0 4800 -12.527151 -12.527151 0.0095465295 0.026951244 0.014046168 -0.012357824 -12.527151 0 4900 -12.527151 -12.527151 -0.00081079701 0.0033074283 -0.0055197731 -0.00022004627 -12.527151 0 5000 -12.527151 -12.527151 -0.00028452754 0.0010308591 0.000755448 -0.0026398898 -12.527151 0 5100 -12.527151 -12.527151 0.0060894256 0.012475542 0.010767686 -0.0049749511 -12.527151 0 5200 -12.527151 -12.527151 0.0030603876 0.0031300347 0.0035395547 0.0025115735 -12.527151 0 5300 -12.527151 -12.527151 -0.0021750392 -8.2334981e-05 -0.0030349623 -0.0034078204 -12.527151 0 5400 -12.527151 -12.527151 -3.7937481e-05 0.0011179941 -0.00071941686 -0.00051238967 -12.527151 0 5438 -12.527151 -12.527151 0.0005983024 0.00041061855 0.00020799291 0.0011762957 -12.527151 0 Loop time of 5.44542 on 1 procs for 2265 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 = -12.2811601366 -12.5271506382 -12.5271506382 Force two-norm initial, final = 3.74843 4.3976e-06 Force max component initial, final = 3.55846 3.84803e-06 Final line search alpha, max atom move = 1 3.84803e-06 Iterations, force evaluations = 2265 4523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8633 | 4.8633 | 4.8633 | 0.0 | 89.31 Neigh | 0.30947 | 0.30947 | 0.30947 | 0.0 | 5.68 Comm | 0.089508 | 0.089508 | 0.089508 | 0.0 | 1.64 Output | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1825 | | | 3.35 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 505 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -12.526253 -12.526253 0.90563303 -0.095344874 -0.098975087 2.9112191 -12.526253 0 5500 -12.526255 -12.526255 0.032459442 0.031979592 0.03404143 0.031357305 -12.526255 0 5600 -12.526255 -12.526255 0.0020562456 0.0017540262 0.0019736886 0.0024410219 -12.526255 0 5700 -12.526255 -12.526255 4.0107932e-05 -5.7443161e-05 -7.5790307e-05 0.00025355727 -12.526255 0 5793 -12.526255 -12.526255 -8.5980223e-10 4.9118337e-08 -5.7644917e-08 5.947174e-09 -12.526255 0 Loop time of 0.741738 on 1 procs for 355 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.526253456 -12.5262548233 -12.5262548233 Force two-norm initial, final = 0.00954028 9.30861e-09 Force max component initial, final = 0.00952229 2.25707e-09 Final line search alpha, max atom move = 0.5 1.12854e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69424 | 0.69424 | 0.69424 | 0.0 | 93.60 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.13 Comm | 0.008533 | 0.008533 | 0.008533 | 0.0 | 1.15 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.0375 | | | 5.06 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 5793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5793 -12.496543 -12.496543 45.061312 -53.928814 71.082788 118.02996 -12.496543 0 5800 -12.501583 -12.501583 0.71387157 2.8635362 2.5497109 -3.2716324 -12.501583 0 5900 -12.503423 -12.503423 -0.039440614 0.12322556 -0.0055254938 -0.23602191 -12.503423 0 6000 -12.503467 -12.503467 -0.61698694 -1.4857186 0.51571145 -0.88095366 -12.503467 0 6100 -12.503468 -12.503468 -0.16323677 -0.25116278 -0.068199941 -0.17034758 -12.503468 0 6200 -12.503468 -12.503468 -0.013376584 -0.013425885 -0.0035809702 -0.023122896 -12.503468 0 6294 -12.503468 -12.503468 -2.6688779e-05 9.7580336e-05 6.8513814e-05 -0.00024616049 -12.503468 0 Loop time of 1.56602 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 = -12.4965427065 -12.5034680033 -12.5034680033 Force two-norm initial, final = 0.491084 1.34645e-06 Force max component initial, final = 0.386074 8.04965e-07 Final line search alpha, max atom move = 1 8.04965e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4436 | 1.4436 | 1.4436 | 0.0 | 92.18 Neigh | 0.02708 | 0.02708 | 0.02708 | 0.0 | 1.73 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 0.98 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.04 Other | | 0.07923 | | | 5.06 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6294 -12.503457 -12.503457 0.017928647 -0.012085289 0.018465969 0.047405263 -12.503457 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6294 -12.503457 -12.503457 0.017928647 -0.012085289 0.018465969 0.047405263 -12.503457 0 6300 -12.503457 -12.503457 -0.00027072225 -0.005436091 -0.0027506503 0.0073745745 -12.503457 0 6400 -12.503457 -12.503457 -6.4504009e-05 -3.6909359e-05 -4.311552e-05 -0.00011348715 -12.503457 0 6424 -12.503457 -12.503457 -3.0931244e-05 -7.5698298e-05 -2.0280456e-05 3.1850227e-06 -12.503457 0 Loop time of 0.315727 on 1 procs for 130 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5034568578 -12.5034568593 -12.5034568593 Force two-norm initial, final = 0.000174339 3.69002e-07 Force max component initial, final = 0.000155243 2.47897e-07 Final line search alpha, max atom move = 1 2.47897e-07 Iterations, force evaluations = 130 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29923 | 0.29923 | 0.29923 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037873 | 0.0037873 | 0.0037873 | 0.0 | 1.20 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.06 Other | | 0.01246 | | | 3.94 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6424 -12.503453 -12.503453 0.0059209376 -0.0041126098 0.0060776844 0.015797738 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6424 -12.503453 -12.503453 0.0059209376 -0.0041126098 0.0060776844 0.015797738 -12.503453 0 6500 -12.503453 -12.503453 0.0012496358 0.0018477399 0.0010827437 0.00081842385 -12.503453 0 6600 -12.503453 -12.503453 -0.00027804346 -0.00024143228 -0.00026715215 -0.00032554594 -12.503453 0 6700 -12.503453 -12.503453 3.6203655e-05 9.9016458e-07 4.0795766e-05 6.6825034e-05 -12.503453 0 6779 -12.503453 -12.503453 -9.7261463e-09 3.5615071e-07 -4.8870054e-07 1.0337138e-07 -12.503453 0 Loop time of 0.855161 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531645 -12.5034531647 -12.5034531647 Force two-norm initial, final = 5.80898e-05 1.63415e-08 Force max component initial, final = 5.17344e-05 3.38132e-09 Final line search alpha, max atom move = 0.5 1.69066e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81079 | 0.81079 | 0.81079 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 1.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.03333 | | | 3.90 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6779 -12.503457 -12.503457 -0.0060513002 0.0041071934 -0.0061994264 -0.016061668 -12.503457 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6779 -12.503457 -12.503457 -0.0060513002 0.0041071934 -0.0061994264 -0.016061668 -12.503457 0 6800 -12.503457 -12.503457 -0.00090548003 -0.0010513127 -0.0013241936 -0.00034093381 -12.503457 0 6900 -12.503457 -12.503457 -5.0529831e-05 -0.0001187391 -0.00015258619 0.00011973579 -12.503457 0 6913 -12.503457 -12.503457 2.3090784e-05 6.3553196e-05 -6.3634971e-07 6.3555044e-06 -12.503457 0 Loop time of 0.362309 on 1 procs for 134 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5034569201 -12.5034569202 -12.5034569202 Force two-norm initial, final = 5.90366e-05 2.29203e-07 Force max component initial, final = 5.25987e-05 2.08124e-07 Final line search alpha, max atom move = 1 2.08124e-07 Iterations, force evaluations = 134 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34437 | 0.34437 | 0.34437 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042198 | 0.0042198 | 0.0042198 | 0.0 | 1.16 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.07 Other | | 0.01339 | | | 3.70 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -12.503454 -12.503454 0.0045493673 -0.0030080411 0.0046362631 0.01201988 -12.503454 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -12.503454 -12.503454 0.0045493673 -0.0030080411 0.0046362631 0.01201988 -12.503454 0 7000 -12.503454 -12.503454 -1.8669343e-05 -2.7046967e-05 2.9181652e-05 -5.8142715e-05 -12.503454 0 7100 -12.503454 -12.503454 9.8944955e-08 -5.6685043e-07 3.435683e-07 5.2011699e-07 -12.503454 0 7200 -12.503454 -12.503454 -1.9853605e-10 -1.3543374e-10 5.8522411e-10 -1.0453985e-09 -12.503454 0 7238 -12.503454 -12.503454 -4.9670144e-12 -3.9133152e-12 1.4662789e-10 -1.5761562e-10 -12.503454 0 Loop time of 0.795345 on 1 procs for 325 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5034541111 -12.5034541112 -12.5034541112 Force two-norm initial, final = 4.41103e-05 1.2804e-12 Force max component initial, final = 3.93627e-05 5.1616e-13 Final line search alpha, max atom move = 1 5.1616e-13 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75612 | 0.75612 | 0.75612 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089762 | 0.0089762 | 0.0089762 | 0.0 | 1.13 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.02974 | | | 3.74 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7238 -12.503453 -12.503453 0.0015254154 -0.001035538 0.0015625172 0.0040492669 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7238 -12.503453 -12.503453 0.0015254154 -0.001035538 0.0015625172 0.0040492669 -12.503453 0 7267 -12.503453 -12.503453 -0.00010676642 -0.00016423322 -5.3294281e-05 -0.00010277177 -12.503453 0 Loop time of 0.0692849 on 1 procs for 29 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12.5034531647 -12.5034531647 -12.5034531647 Force two-norm initial, final = 1.49126e-05 6.87649e-07 Force max component initial, final = 1.32605e-05 5.37831e-07 Final line search alpha, max atom move = 1 5.37831e-07 Iterations, force evaluations = 29 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065643 | 0.065643 | 0.065643 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.08 Other | | 0.002733 | | | 3.95 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7267 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7267 -12.503454 -12.503454 -0.0015821986 0.00083614851 -0.001565001 -0.0040177432 -12.503454 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7267 -12.503454 -12.503454 -0.0015821986 0.00083614851 -0.001565001 -0.0040177432 -12.503454 0 7300 -12.503454 -12.503454 8.836907e-06 7.9486127e-05 6.9821094e-06 -5.9957516e-05 -12.503454 0 7400 -12.503454 -12.503454 -1.0699032e-05 -8.5438355e-06 -3.7183401e-06 -1.983492e-05 -12.503454 0 7500 -12.503454 -12.503454 -4.0695529e-07 -3.0178061e-07 -2.9240593e-07 -6.2667931e-07 -12.503454 0 7598 -12.503454 -12.503454 2.6208375e-09 2.6860394e-09 2.9753866e-09 2.2010867e-09 -12.503454 0 Loop time of 0.785957 on 1 procs for 331 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 = -12.5034540807 -12.5034540807 -12.5034540807 Force two-norm initial, final = 1.46695e-05 1.79131e-11 Force max component initial, final = 1.31573e-05 9.7438e-12 Final line search alpha, max atom move = 1 9.7438e-12 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74688 | 0.74688 | 0.74688 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090568 | 0.0090568 | 0.0090568 | 0.0 | 1.15 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.06 Other | | 0.02948 | | | 3.75 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7598 -12.503453 -12.503453 0.0011128381 -0.00075468845 0.0011401528 0.0029530499 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7598 -12.503453 -12.503453 0.0011128381 -0.00075468845 0.0011401528 0.0029530499 -12.503453 0 7600 -12.503453 -12.503453 0.00013501467 0.00031789453 0.00023173552 -0.00014458605 -12.503453 0 7700 -12.503453 -12.503453 2.3575205e-06 -4.319147e-06 7.9112656e-06 3.4804429e-06 -12.503453 0 7724 -12.503453 -12.503453 -1.8334322e-05 -3.4187235e-05 -1.0518872e-05 -1.0296858e-05 -12.503453 0 Loop time of 0.313585 on 1 procs for 126 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 = -12.5034533899 -12.5034533899 -12.5034533899 Force two-norm initial, final = 1.08606e-05 1.25861e-07 Force max component initial, final = 9.67065e-06 1.11956e-07 Final line search alpha, max atom move = 1 1.11956e-07 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29652 | 0.29652 | 0.29652 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042226 | 0.0042226 | 0.0042226 | 0.0 | 1.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.08 Other | | 0.01256 | | | 4.01 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7724 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7724 -12.503453 -12.503453 0.00034428564 -0.00027989208 0.00036106664 0.00095168235 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7724 -12.503453 -12.503453 0.00034428564 -0.00027989208 0.00036106664 0.00095168235 -12.503453 0 7800 -12.503453 -12.503453 -1.8282975e-05 -2.7419435e-05 -9.5507668e-06 -1.7878723e-05 -12.503453 0 7900 -12.503453 -12.503453 1.4087842e-06 5.8914382e-07 1.2985078e-06 2.3387011e-06 -12.503453 0 8000 -12.503453 -12.503453 -4.7596031e-10 -1.4220363e-08 6.7738663e-09 6.0186158e-09 -12.503453 0 8100 -12.503453 -12.503453 -1.2336507e-10 -8.6733633e-11 -2.271682e-10 -5.6193389e-11 -12.503453 0 8101 -12.503453 -12.503453 -1.2336507e-10 -8.6733633e-11 -2.271682e-10 -5.6193389e-11 -12.503453 0 Loop time of 0.855724 on 1 procs for 377 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531647 -12.5034531647 -12.5034531647 Force two-norm initial, final = 3.56176e-06 1.57012e-12 Force max component initial, final = 3.11657e-06 7.4393e-13 Final line search alpha, max atom move = 0.5 3.71965e-13 Iterations, force evaluations = 377 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81265 | 0.81265 | 0.81265 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010002 | 0.010002 | 0.010002 | 0.0 | 1.17 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.03244 | | | 3.79 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -12.503453 -12.503453 -0.00038759443 0.0002632729 -0.00039696913 -0.0010290871 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -12.503453 -12.503453 -0.00038759443 0.0002632729 -0.00039696913 -0.0010290871 -12.503453 0 8121 -12.503453 -12.503453 -4.261943e-06 -7.060352e-06 -5.1933201e-06 -5.3215697e-07 -12.503453 0 Loop time of 0.087347 on 1 procs for 20 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034534051 -12.5034534051 -12.5034534051 Force two-norm initial, final = 3.81842e-06 8.02512e-08 Force max component initial, final = 3.37005e-06 2.31212e-08 Final line search alpha, max atom move = 0.5 1.15606e-08 Iterations, force evaluations = 20 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068461 | 0.068461 | 0.068461 | 0.0 | 78.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 19.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.001984 | | | 2.27 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8121 -12.503453 -12.503453 0.00028331305 -0.00020231959 0.00028936196 0.00076289677 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8121 -12.503453 -12.503453 0.00028331305 -0.00020231959 0.00028936196 0.00076289677 -12.503453 0 8200 -12.503453 -12.503453 -7.3391435e-06 -7.440451e-06 -7.0379257e-06 -7.5390539e-06 -12.503453 0 8300 -12.503453 -12.503453 3.1421084e-08 6.9234991e-08 3.0970655e-08 -5.942395e-09 -12.503453 0 8400 -12.503453 -12.503453 1.0186597e-10 7.816096e-11 1.0125554e-10 1.2618142e-10 -12.503453 0 8457 -12.503453 -12.503453 3.0506491e-10 4.2560584e-10 1.6824415e-10 3.2134474e-10 -12.503453 0 Loop time of 1.04992 on 1 procs for 336 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 = -12.5034532267 -12.5034532267 -12.5034532267 Force two-norm initial, final = 2.8161e-06 1.95849e-12 Force max component initial, final = 2.49833e-06 1.39377e-12 Final line search alpha, max atom move = 1 1.39377e-12 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98946 | 0.98946 | 0.98946 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 1.02 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.06 Other | | 0.049 | | | 4.67 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8457 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8457 -12.503453 -12.503453 0.00010002154 -6.8013928e-05 0.00010241631 0.00026566223 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8457 -12.503453 -12.503453 0.00010002154 -6.8013928e-05 0.00010241631 0.00026566223 -12.503453 0 8500 -12.503453 -12.503453 4.5769709e-06 2.1050497e-05 5.63421e-06 -1.2953795e-05 -12.503453 0 8600 -12.503453 -12.503453 -4.7079702e-08 -2.5600462e-07 -2.1659533e-07 3.3136084e-07 -12.503453 0 8700 -12.503453 -12.503453 4.1809981e-09 1.1375093e-09 5.3468883e-10 1.0870796e-08 -12.503453 0 8777 -12.503453 -12.503453 -1.206709e-11 -3.963601e-11 -7.8886402e-12 1.1323379e-11 -12.503453 0 Loop time of 0.741047 on 1 procs for 320 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531647 -12.5034531647 -12.5034531647 Force two-norm initial, final = 1.0126e-06 3.15779e-13 Force max component initial, final = 8.69991e-07 1.298e-13 Final line search alpha, max atom move = 0.5 6.49e-14 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70118 | 0.70118 | 0.70118 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094111 | 0.0094111 | 0.0094111 | 0.0 | 1.27 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.0298 | | | 4.02 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8777 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8777 -12.503453 -12.503453 -8.7532596e-05 5.9230016e-05 -8.972249e-05 -0.00023210532 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8777 -12.503453 -12.503453 -8.7532596e-05 5.9230016e-05 -8.972249e-05 -0.00023210532 -12.503453 0 8800 -12.503453 -12.503453 -4.0967534e-06 -4.6669611e-06 -4.0508561e-06 -3.5724429e-06 -12.503453 0 8898 -12.503453 -12.503453 6.9585947e-07 1.8827489e-06 -2.7616184e-06 2.9664478e-06 -12.503453 0 Loop time of 0.32212 on 1 procs for 121 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 = -12.5034532191 -12.5034532191 -12.5034532191 Force two-norm initial, final = 8.94567e-07 1.46664e-08 Force max component initial, final = 7.60098e-07 9.71452e-09 Final line search alpha, max atom move = 1 9.71452e-09 Iterations, force evaluations = 121 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30735 | 0.30735 | 0.30735 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034814 | 0.0034814 | 0.0034814 | 0.0 | 1.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.07 Other | | 0.01103 | | | 3.43 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8898 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8898 -12.503453 -12.503453 6.7906478e-05 -4.3637803e-05 6.6117106e-05 0.00018124013 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8898 -12.503453 -12.503453 6.7906478e-05 -4.3637803e-05 6.6117106e-05 0.00018124013 -12.503453 0 8900 -12.503453 -12.503453 1.6391267e-05 4.1866199e-05 2.2180173e-05 -1.4872569e-05 -12.503453 0 8989 -12.503453 -12.503453 7.6355683e-08 1.659453e-07 2.2879132e-07 -1.6566957e-07 -12.503453 0 Loop time of 0.20612 on 1 procs for 91 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531773 -12.5034531773 -12.5034531773 Force two-norm initial, final = 6.72872e-07 1.4791e-09 Force max component initial, final = 5.93525e-07 7.49246e-10 Final line search alpha, max atom move = 0.5 3.74623e-10 Iterations, force evaluations = 91 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19567 | 0.19567 | 0.19567 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023353 | 0.0023353 | 0.0023353 | 0.0 | 1.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.06 Other | | 0.007941 | | | 3.85 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8989 -12.503453 -12.503453 2.0398506e-05 -1.354348e-05 2.107283e-05 5.3666168e-05 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8989 -12.503453 -12.503453 2.0398506e-05 -1.354348e-05 2.107283e-05 5.3666168e-05 -12.503453 0 8994 -12.503453 -12.503453 3.4805461e-09 -1.5546914e-07 2.7758086e-07 -1.1167008e-07 -12.503453 0 Loop time of 0.0107479 on 1 procs for 5 steps with 116 atoms 111.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531647 -12.5034531647 -12.5034531647 Force two-norm initial, final = 2.39378e-07 5.071e-08 Force max component initial, final = 1.75746e-07 1.40188e-08 Final line search alpha, max atom move = 0.5 7.00941e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010202 | 0.010202 | 0.010202 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.04 Other | | 0.0004106 | | | 3.82 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8994 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8994 -12.503453 -12.503453 -2.6562824e-05 1.7946208e-05 -2.6913014e-05 -7.0721667e-05 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8994 -12.503453 -12.503453 -2.6562824e-05 1.7946208e-05 -2.6913014e-05 -7.0721667e-05 -12.503453 0 8999 -12.503453 -12.503453 -9.6844431e-09 2.3005758e-07 -3.8967244e-07 1.3056152e-07 -12.503453 0 Loop time of 0.0104871 on 1 procs for 5 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531811 -12.5034531811 -12.5034531811 Force two-norm initial, final = 2.98604e-07 7.26974e-08 Force max component initial, final = 2.31599e-07 2.07225e-08 Final line search alpha, max atom move = 0.5 1.03613e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099757 | 0.0099757 | 0.0099757 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.06 Other | | 0.0003858 | | | 3.68 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8999 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8999 -12.503453 -12.503453 1.9134543e-05 -1.2797155e-05 1.9209985e-05 5.0990799e-05 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8999 -12.503453 -12.503453 1.9134543e-05 -1.2797155e-05 1.9209985e-05 5.0990799e-05 -12.503453 0 9000 -12.503453 -12.503453 -2.024368e-05 -2.0016419e-05 -1.681114e-05 -2.3903482e-05 -12.503453 0 9004 -12.503453 -12.503453 7.6222149e-10 -7.7753087e-08 1.3306456e-07 -5.3024808e-08 -12.503453 0 Loop time of 0.0148461 on 1 procs for 5 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531693 -12.5034531693 -12.5034531693 Force two-norm initial, final = 2.17848e-07 3.00853e-08 Force max component initial, final = 1.66985e-07 8.26423e-09 Final line search alpha, max atom move = 0.5 4.13212e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014145 | 0.014145 | 0.014145 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 1.08 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.11 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04 Other | | 0.0005193 | | | 3.50 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9004 -12.503453 -12.503453 7.4228747e-06 -5.1521858e-06 7.7240617e-06 1.9696748e-05 -12.503453 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: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 9004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9004 -12.503453 -12.503453 7.4228747e-06 -5.1521858e-06 7.7240617e-06 1.9696748e-05 -12.503453 0 9009 -12.503453 -12.503453 3.3020808e-09 -6.6830661e-08 1.2995225e-07 -5.3215345e-08 -12.503453 0 Loop time of 0.013943 on 1 procs for 5 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12.5034531647 -12.5034531647 -12.5034531647 Force two-norm initial, final = 1.02909e-07 2.19271e-08 Force max component initial, final = 6.45029e-08 8.12449e-09 Final line search alpha, max atom move = 0.5 4.06225e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013286 | 0.013286 | 0.013286 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.04 Other | | 0.0004997 | | | 3.58 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 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 ***********************************************************